SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Mut_G17Afrag-c52994b6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Mut_G17Afrag-c52994b6/inputs/seq.fa: 1 curr_seq: _CUAAGUUCUUAAGGGCACAUGGUGAAUGCCUUGGCACUAGAAGCCGAAGAAGGACGUAGGAGGCUGCGAUAAGCCUCGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUAAGUUCUUAAGGGCACAUGGUGAAUGCCUUGGCACUAGAAGCCGAAGAAGGACGUAGGAGGCUGCGAUAAGCCUCGGG 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/Mut_G17Afrag-c52994b6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Mut_G17Afrag-c52994b6/inputs/seq.fa: 1 curr_seq: _CUAAGUUCUUAAGGGCACAUGGUGAAUGCCUUGGCACUAGAAGCCGAAGAAGGACGUAGGAGGCUGCGAUAAGCCUCGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUAAGUUCUUAAGGGCACAUGGUGAAUGCCUUGGCACUAGAAGCCGAAGAAGGACGUAGGAGGCUGCGAUAAGCCUCGGG 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/Mut_G17Afrag-c52994b6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Mut_G17Afrag-c52994b6/inputs/seq.fa: 1 curr_seq: _CUAAGUUCUUAAGGGCACAUGGUGAAUGCCUUGGCACUAGAAGCCGAAGAAGGACGUAGGAGGCUGCGAUAAGCCUCGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUAAGUUCUUAAGGGCACAUGGUGAAUGCCUUGGCACUAGAAGCCGAAGAAGGACGUAGGAGGCUGCGAUAAGCCUCGGG 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/Mut_G17Afrag-c52994b6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Mut_G17Afrag-c52994b6/inputs/seq.fa: 1 curr_seq: _CUAAGUUCUUAAGGGCACAUGGUGAAUGCCUUGGCACUAGAAGCCGAAGAAGGACGUAGGAGGCUGCGAUAAGCCUCGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUAAGUUCUUAAGGGCACAUGGUGAAUGCCUUGGCACUAGAAGCCGAAGAAGGACGUAGGAGGCUGCGAUAAGCCUCGGG 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/Mut_G17Afrag-c52994b6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Mut_G17Afrag-c52994b6/inputs/seq.fa: 1 curr_seq: _CUAAGUUCUUAAGGGCACAUGGUGAAUGCCUUGGCACUAGAAGCCGAAGAAGGACGUAGGAGGCUGCGAUAAGCCUCGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUAAGUUCUUAAGGGCACAUGGUGAAUGCCUUGGCACUAGAAGCCGAAGAAGGACGUAGGAGGCUGCGAUAAGCCUCGGG 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/Mut_G17Afrag-c52994b6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Mut_G17Afrag-c52994b6/inputs/seq.fa: 1 curr_seq: _CUAAGUUCUUAAGGGCACAUGGUGAAUGCCUUGGCACUAGAAGCCGAAGAAGGACGUAGGAGGCUGCGAUAAGCCUCGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUAAGUUCUUAAGGGCACAUGGUGAAUGCCUUGGCACUAGAAGCCGAAGAAGGACGUAGGAGGCUGCGAUAAGCCUCGGG 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/Mut_G17Afrag-c52994b6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Mut_G17Afrag-c52994b6/inputs/seq.fa: 1 curr_seq: _CUAAGUUCUUAAGGGCACAUGGUGAAUGCCUUGGCACUAGAAGCCGAAGAAGGACGUAGGAGGCUGCGAUAAGCCUCGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUAAGUUCUUAAGGGCACAUGGUGAAUGCCUUGGCACUAGAAGCCGAAGAAGGACGUAGGAGGCUGCGAUAAGCCUCGGG 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/Mut_G17Afrag-c52994b6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Mut_G17Afrag-c52994b6/inputs/seq.fa: 1 curr_seq: _CUAAGUUCUUAAGGGCACAUGGUGAAUGCCUUGGCACUAGAAGCCGAAGAAGGACGUAGGAGGCUGCGAUAAGCCUCGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUAAGUUCUUAAGGGCACAUGGUGAAUGCCUUGGCACUAGAAGCCGAAGAAGGACGUAGGAGGCUGCGAUAAGCCUCGGG 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/Mut_G17Afrag-c52994b6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Mut_G17Afrag-c52994b6/inputs/seq.fa: 1 curr_seq: _CUAAGUUCUUAAGGGCACAUGGUGAAUGCCUUGGCACUAGAAGCCGAAGAAGGACGUAGGAGGCUGCGAUAAGCCUCGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUAAGUUCUUAAGGGCACAUGGUGAAUGCCUUGGCACUAGAAGCCGAAGAAGGACGUAGGAGGCUGCGAUAAGCCUCGGG 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/Mut_G17Afrag-c52994b6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Mut_G17Afrag-c52994b6/inputs/seq.fa: 1 curr_seq: _CUAAGUUCUUAAGGGCACAUGGUGAAUGCCUUGGCACUAGAAGCCGAAGAAGGACGUAGGAGGCUGCGAUAAGCCUCGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUAAGUUCUUAAGGGCACAUGGUGAAUGCCUUGGCACUAGAAGCCGAAGAAGGACGUAGGAGGCUGCGAUAAGCCUCGGG 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: -324.199291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.199291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.199291 (E_RNA) where: Base-Base interactions energy: -12.553 where: short stacking energy: -12.553 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: -324.199291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.199291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.199291 (E_RNA) where: Base-Base interactions energy: -12.553 where: short stacking energy: -12.553 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: -324.199291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.199291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.199291 (E_RNA) where: Base-Base interactions energy: -12.553 where: short stacking energy: -12.553 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: -324.199291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.199291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.199291 (E_RNA) where: Base-Base interactions energy: -12.553 where: short stacking energy: -12.553 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: -324.199291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.199291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.199291 (E_RNA) where: Base-Base interactions energy: -12.553 where: short stacking energy: -12.553 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: -324.199291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.199291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.199291 (E_RNA) where: Base-Base interactions energy: -12.553 where: short stacking energy: -12.553 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: -324.199291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.199291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.199291 (E_RNA) where: Base-Base interactions energy: -12.553 where: short stacking energy: -12.553 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: -324.199291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.199291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.199291 (E_RNA) where: Base-Base interactions energy: -12.553 where: short stacking energy: -12.553 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: -324.199291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.199291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.199291 (E_RNA) where: Base-Base interactions energy: -12.553 where: short stacking energy: -12.553 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: -324.199291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.199291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.199291 (E_RNA) where: Base-Base interactions energy: -12.553 where: short stacking energy: -12.553 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: -453.524091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.524091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.524091 (E_RNA) where: Base-Base interactions energy: -214.315 where: short stacking energy: -181.563 Base-Backbone interact. energy: -0.361 local terms energy: -238.847956 where: bonds (distance) C4'-P energy: -52.042 bonds (distance) P-C4' energy: -48.494 flat angles C4'-P-C4' energy: -50.985 flat angles P-C4'-P energy: -41.008 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -426.527620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.527620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.527620 (E_RNA) where: Base-Base interactions energy: -212.735 where: short stacking energy: -169.540 Base-Backbone interact. energy: 1.294 local terms energy: -215.086612 where: bonds (distance) C4'-P energy: -46.257 bonds (distance) P-C4' energy: -54.733 flat angles C4'-P-C4' energy: -48.981 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -37.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -414.503905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.503905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.503905 (E_RNA) where: Base-Base interactions energy: -187.357 where: short stacking energy: -180.060 Base-Backbone interact. energy: -0.884 local terms energy: -226.262632 where: bonds (distance) C4'-P energy: -44.766 bonds (distance) P-C4' energy: -52.482 flat angles C4'-P-C4' energy: -53.738 flat angles P-C4'-P energy: -33.353 tors. eta vs tors. theta energy: -41.924 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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -338.363391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.363391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.363391 (E_RNA) where: Base-Base interactions energy: -128.913 where: short stacking energy: -127.844 Base-Backbone interact. energy: -0.988 local terms energy: -208.462424 where: bonds (distance) C4'-P energy: -55.174 bonds (distance) P-C4' energy: -53.925 flat angles C4'-P-C4' energy: -52.345 flat angles P-C4'-P energy: -33.085 tors. eta vs tors. theta energy: -13.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -340.839119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.839119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.839119 (E_RNA) where: Base-Base interactions energy: -140.010 where: short stacking energy: -135.204 Base-Backbone interact. energy: -0.294 local terms energy: -200.535511 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -48.615 flat angles C4'-P-C4' energy: -41.651 flat angles P-C4'-P energy: -33.983 tors. eta vs tors. theta energy: -32.728 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: 2 Temperature: 1.150000 Total energy: -325.597403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.597403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.597403 (E_RNA) where: Base-Base interactions energy: -128.273 where: short stacking energy: -128.180 Base-Backbone interact. energy: -0.162 local terms energy: -197.162367 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -46.564 flat angles C4'-P-C4' energy: -47.714 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: -31.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -322.204676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.204676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.204676 (E_RNA) where: Base-Base interactions energy: -12.121 where: short stacking energy: -12.121 Base-Backbone interact. energy: -0.000 local terms energy: -310.083962 where: bonds (distance) C4'-P energy: -76.729 bonds (distance) P-C4' energy: -72.457 flat angles C4'-P-C4' energy: -58.477 flat angles P-C4'-P energy: -67.096 tors. eta vs tors. theta energy: -35.325 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -323.066899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.066899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.066899 (E_RNA) where: Base-Base interactions energy: -58.493 where: short stacking energy: -58.493 Base-Backbone interact. energy: -0.000 local terms energy: -264.574091 where: bonds (distance) C4'-P energy: -55.123 bonds (distance) P-C4' energy: -57.579 flat angles C4'-P-C4' energy: -57.089 flat angles P-C4'-P energy: -60.070 tors. eta vs tors. theta energy: -34.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -324.566313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.566313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.566313 (E_RNA) where: Base-Base interactions energy: -52.883 where: short stacking energy: -52.883 Base-Backbone interact. energy: -0.000 local terms energy: -271.683325 where: bonds (distance) C4'-P energy: -57.003 bonds (distance) P-C4' energy: -60.523 flat angles C4'-P-C4' energy: -56.781 flat angles P-C4'-P energy: -62.747 tors. eta vs tors. theta energy: -34.629 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -330.866592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.866592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.866592 (E_RNA) where: Base-Base interactions energy: -31.158 where: short stacking energy: -31.158 Base-Backbone interact. energy: -0.000 local terms energy: -299.708528 where: bonds (distance) C4'-P energy: -66.484 bonds (distance) P-C4' energy: -71.003 flat angles C4'-P-C4' energy: -60.399 flat angles P-C4'-P energy: -65.743 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: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -472.346499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.346499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.346499 (E_RNA) where: Base-Base interactions energy: -236.434 where: short stacking energy: -165.625 Base-Backbone interact. energy: 1.425 local terms energy: -237.337047 where: bonds (distance) C4'-P energy: -57.247 bonds (distance) P-C4' energy: -52.641 flat angles C4'-P-C4' energy: -53.224 flat angles P-C4'-P energy: -36.314 tors. eta vs tors. theta energy: -37.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -476.651290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.651290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.651290 (E_RNA) where: Base-Base interactions energy: -247.229 where: short stacking energy: -185.046 Base-Backbone interact. energy: 0.239 local terms energy: -229.660689 where: bonds (distance) C4'-P energy: -58.280 bonds (distance) P-C4' energy: -49.665 flat angles C4'-P-C4' energy: -50.156 flat angles P-C4'-P energy: -31.460 tors. eta vs tors. theta energy: -40.099 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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -377.984724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.984724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.984724 (E_RNA) where: Base-Base interactions energy: -167.682 where: short stacking energy: -150.341 Base-Backbone interact. energy: -0.813 local terms energy: -209.490523 where: bonds (distance) C4'-P energy: -46.922 bonds (distance) P-C4' energy: -54.544 flat angles C4'-P-C4' energy: -48.578 flat angles P-C4'-P energy: -35.546 tors. eta vs tors. theta energy: -23.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -470.225275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.225275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.225275 (E_RNA) where: Base-Base interactions energy: -273.524 where: short stacking energy: -142.867 Base-Backbone interact. energy: -0.368 local terms energy: -196.333586 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -60.498 flat angles C4'-P-C4' energy: -49.569 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -13.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -358.728355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.728355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.728355 (E_RNA) where: Base-Base interactions energy: -180.842 where: short stacking energy: -107.131 Base-Backbone interact. energy: -1.136 local terms energy: -176.750999 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -47.537 flat angles C4'-P-C4' energy: -46.512 flat angles P-C4'-P energy: -34.911 tors. eta vs tors. theta energy: -7.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -354.557903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.557903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.557903 (E_RNA) where: Base-Base interactions energy: -185.008 where: short stacking energy: -109.883 Base-Backbone interact. energy: 0.187 local terms energy: -169.737571 where: bonds (distance) C4'-P energy: -47.214 bonds (distance) P-C4' energy: -42.767 flat angles C4'-P-C4' energy: -46.861 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -12.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -360.517969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.517969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.517969 (E_RNA) where: Base-Base interactions energy: -174.942 where: short stacking energy: -135.689 Base-Backbone interact. energy: 1.177 local terms energy: -186.753310 where: bonds (distance) C4'-P energy: -47.060 bonds (distance) P-C4' energy: -39.175 flat angles C4'-P-C4' energy: -46.073 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -24.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -269.579155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.579155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.579155 (E_RNA) where: Base-Base interactions energy: -111.365 where: short stacking energy: -78.256 Base-Backbone interact. energy: -2.303 local terms energy: -155.911291 where: bonds (distance) C4'-P energy: -49.355 bonds (distance) P-C4' energy: -41.812 flat angles C4'-P-C4' energy: -37.101 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -1.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -247.839725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.839725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.839725 (E_RNA) where: Base-Base interactions energy: -95.548 where: short stacking energy: -87.053 Base-Backbone interact. energy: 1.010 local terms energy: -153.301615 where: bonds (distance) C4'-P energy: -45.905 bonds (distance) P-C4' energy: -40.483 flat angles C4'-P-C4' energy: -41.870 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -4.436 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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -206.251091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.251091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.251091 (E_RNA) where: Base-Base interactions energy: -76.308 where: short stacking energy: -60.160 Base-Backbone interact. energy: 0.018 local terms energy: -129.961198 where: bonds (distance) C4'-P energy: -41.139 bonds (distance) P-C4' energy: -41.957 flat angles C4'-P-C4' energy: -38.710 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: 13.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -490.233162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.233162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.233162 (E_RNA) where: Base-Base interactions energy: -269.876 where: short stacking energy: -187.372 Base-Backbone interact. energy: -0.994 local terms energy: -219.363330 where: bonds (distance) C4'-P energy: -43.378 bonds (distance) P-C4' energy: -52.610 flat angles C4'-P-C4' energy: -46.042 flat angles P-C4'-P energy: -37.871 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -494.161851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.161851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.161851 (E_RNA) where: Base-Base interactions energy: -265.275 where: short stacking energy: -183.955 Base-Backbone interact. energy: -0.574 local terms energy: -228.312699 where: bonds (distance) C4'-P energy: -50.405 bonds (distance) P-C4' energy: -48.874 flat angles C4'-P-C4' energy: -49.228 flat angles P-C4'-P energy: -31.438 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -573.357473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.357473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.357473 (E_RNA) where: Base-Base interactions energy: -358.404 where: short stacking energy: -182.751 Base-Backbone interact. energy: -0.663 local terms energy: -214.290476 where: bonds (distance) C4'-P energy: -47.332 bonds (distance) P-C4' energy: -48.971 flat angles C4'-P-C4' energy: -47.950 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -406.902041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.902041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.902041 (E_RNA) where: Base-Base interactions energy: -210.016 where: short stacking energy: -134.808 Base-Backbone interact. energy: -1.136 local terms energy: -195.749684 where: bonds (distance) C4'-P energy: -44.065 bonds (distance) P-C4' energy: -48.100 flat angles C4'-P-C4' energy: -49.250 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -24.269 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: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -406.887278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.887278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.887278 (E_RNA) where: Base-Base interactions energy: -227.817 where: short stacking energy: -150.519 Base-Backbone interact. energy: 1.867 local terms energy: -180.937565 where: bonds (distance) C4'-P energy: -34.241 bonds (distance) P-C4' energy: -51.242 flat angles C4'-P-C4' energy: -50.176 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -29.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -347.381119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.381119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.381119 (E_RNA) where: Base-Base interactions energy: -172.533 where: short stacking energy: -99.355 Base-Backbone interact. energy: -0.887 local terms energy: -173.961483 where: bonds (distance) C4'-P energy: -51.426 bonds (distance) P-C4' energy: -46.564 flat angles C4'-P-C4' energy: -42.642 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -9.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -380.631287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.631287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.631287 (E_RNA) where: Base-Base interactions energy: -197.358 where: short stacking energy: -122.505 Base-Backbone interact. energy: 3.316 local terms energy: -186.589000 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -26.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -293.572773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.572773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.572773 (E_RNA) where: Base-Base interactions energy: -116.186 where: short stacking energy: -115.373 Base-Backbone interact. energy: 0.384 local terms energy: -177.770945 where: bonds (distance) C4'-P energy: -45.316 bonds (distance) P-C4' energy: -49.343 flat angles C4'-P-C4' energy: -43.369 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -19.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -249.451349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.451349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.451349 (E_RNA) where: Base-Base interactions energy: -97.600 where: short stacking energy: -71.829 Base-Backbone interact. energy: 1.861 local terms energy: -153.712383 where: bonds (distance) C4'-P energy: -40.181 bonds (distance) P-C4' energy: -44.583 flat angles C4'-P-C4' energy: -40.670 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -1.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -220.919608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.919608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.919608 (E_RNA) where: Base-Base interactions energy: -75.001 where: short stacking energy: -64.348 Base-Backbone interact. energy: -0.535 local terms energy: -145.383619 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -36.131 flat angles C4'-P-C4' energy: -46.949 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: 0.639 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: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -534.642714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.642714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.642714 (E_RNA) where: Base-Base interactions energy: -298.975 where: short stacking energy: -224.351 Base-Backbone interact. energy: -3.026 local terms energy: -232.640905 where: bonds (distance) C4'-P energy: -47.927 bonds (distance) P-C4' energy: -53.456 flat angles C4'-P-C4' energy: -49.955 flat angles P-C4'-P energy: -32.613 tors. eta vs tors. theta energy: -48.690 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: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -622.513952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.513952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.513952 (E_RNA) where: Base-Base interactions energy: -377.473 where: short stacking energy: -181.153 Base-Backbone interact. energy: -0.838 local terms energy: -244.202754 where: bonds (distance) C4'-P energy: -49.960 bonds (distance) P-C4' energy: -52.859 flat angles C4'-P-C4' energy: -56.810 flat angles P-C4'-P energy: -38.521 tors. eta vs tors. theta energy: -46.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -483.103202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.103202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.103202 (E_RNA) where: Base-Base interactions energy: -266.507 where: short stacking energy: -142.312 Base-Backbone interact. energy: -0.544 local terms energy: -216.051731 where: bonds (distance) C4'-P energy: -48.404 bonds (distance) P-C4' energy: -46.856 flat angles C4'-P-C4' energy: -57.652 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -34.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -431.522911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.522911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.522911 (E_RNA) where: Base-Base interactions energy: -235.907 where: short stacking energy: -137.084 Base-Backbone interact. energy: -3.701 local terms energy: -191.915343 where: bonds (distance) C4'-P energy: -45.055 bonds (distance) P-C4' energy: -54.824 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -17.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -460.183815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.183815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.183815 (E_RNA) where: Base-Base interactions energy: -275.288 where: short stacking energy: -140.328 Base-Backbone interact. energy: 2.518 local terms energy: -187.413048 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -47.963 flat angles C4'-P-C4' energy: -45.771 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -22.396 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: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -439.804216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.804216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.804216 (E_RNA) where: Base-Base interactions energy: -258.026 where: short stacking energy: -132.243 Base-Backbone interact. energy: -1.123 local terms energy: -180.654666 where: bonds (distance) C4'-P energy: -47.238 bonds (distance) P-C4' energy: -48.232 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -23.416 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: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -310.157486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.157486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.157486 (E_RNA) where: Base-Base interactions energy: -121.363 where: short stacking energy: -108.920 Base-Backbone interact. energy: -1.885 local terms energy: -186.909898 where: bonds (distance) C4'-P energy: -45.031 bonds (distance) P-C4' energy: -43.111 flat angles C4'-P-C4' energy: -50.896 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -15.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -276.371362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.371362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.371362 (E_RNA) where: Base-Base interactions energy: -110.165 where: short stacking energy: -87.275 Base-Backbone interact. energy: -1.635 local terms energy: -164.570647 where: bonds (distance) C4'-P energy: -49.999 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -5.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -247.353944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.353944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.353944 (E_RNA) where: Base-Base interactions energy: -77.306 where: short stacking energy: -76.577 Base-Backbone interact. energy: 2.661 local terms energy: -172.709390 where: bonds (distance) C4'-P energy: -47.938 bonds (distance) P-C4' energy: -52.524 flat angles C4'-P-C4' energy: -45.652 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -1.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -253.595283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.595283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.595283 (E_RNA) where: Base-Base interactions energy: -110.912 where: short stacking energy: -69.484 Base-Backbone interact. energy: 0.546 local terms energy: -143.228741 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -49.361 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: 3.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -690.788928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.788928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.788928 (E_RNA) where: Base-Base interactions energy: -458.043 where: short stacking energy: -202.133 Base-Backbone interact. energy: -2.759 local terms energy: -229.987309 where: bonds (distance) C4'-P energy: -55.768 bonds (distance) P-C4' energy: -51.015 flat angles C4'-P-C4' energy: -49.635 flat angles P-C4'-P energy: -36.124 tors. eta vs tors. theta energy: -37.445 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: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -491.415252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.415252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.415252 (E_RNA) where: Base-Base interactions energy: -241.918 where: short stacking energy: -180.652 Base-Backbone interact. energy: -0.540 local terms energy: -248.956725 where: bonds (distance) C4'-P energy: -51.453 bonds (distance) P-C4' energy: -56.173 flat angles C4'-P-C4' energy: -55.075 flat angles P-C4'-P energy: -38.120 tors. eta vs tors. theta energy: -48.137 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: 3, replica: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -538.383353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.383353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.383353 (E_RNA) where: Base-Base interactions energy: -328.846 where: short stacking energy: -193.394 Base-Backbone interact. energy: 2.367 local terms energy: -211.904842 where: bonds (distance) C4'-P energy: -43.991 bonds (distance) P-C4' energy: -49.168 flat angles C4'-P-C4' energy: -47.296 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -42.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -445.352575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.352575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.352575 (E_RNA) where: Base-Base interactions energy: -240.501 where: short stacking energy: -152.985 Base-Backbone interact. energy: -0.589 local terms energy: -204.262351 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -51.645 flat angles C4'-P-C4' energy: -48.725 flat angles P-C4'-P energy: -30.892 tors. eta vs tors. theta energy: -34.042 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: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -549.831577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.831577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.831577 (E_RNA) where: Base-Base interactions energy: -336.521 where: short stacking energy: -171.840 Base-Backbone interact. energy: -2.387 local terms energy: -210.922963 where: bonds (distance) C4'-P energy: -40.435 bonds (distance) P-C4' energy: -50.698 flat angles C4'-P-C4' energy: -54.376 flat angles P-C4'-P energy: -30.319 tors. eta vs tors. theta energy: -35.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -454.826514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.826514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.826514 (E_RNA) where: Base-Base interactions energy: -272.136 where: short stacking energy: -148.469 Base-Backbone interact. energy: -0.480 local terms energy: -182.210406 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -47.656 flat angles C4'-P-C4' energy: -40.869 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -29.866 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: 6 Temperature: 1.200000 Total energy: -285.057484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.057484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.057484 (E_RNA) where: Base-Base interactions energy: -117.368 where: short stacking energy: -108.454 Base-Backbone interact. energy: 2.869 local terms energy: -170.558374 where: bonds (distance) C4'-P energy: -42.244 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -42.389 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -14.110 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: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -318.745766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.745766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.745766 (E_RNA) where: Base-Base interactions energy: -136.857 where: short stacking energy: -102.108 Base-Backbone interact. energy: 5.652 local terms energy: -187.540855 where: bonds (distance) C4'-P energy: -47.218 bonds (distance) P-C4' energy: -60.249 flat angles C4'-P-C4' energy: -46.539 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -3.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -239.999919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.999919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.999919 (E_RNA) where: Base-Base interactions energy: -92.762 where: short stacking energy: -76.944 Base-Backbone interact. energy: 0.264 local terms energy: -147.501885 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -46.186 flat angles C4'-P-C4' energy: -38.113 flat angles P-C4'-P energy: -25.512 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: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -217.487471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.487471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.487471 (E_RNA) where: Base-Base interactions energy: -83.090 where: short stacking energy: -60.967 Base-Backbone interact. energy: -2.685 local terms energy: -131.711907 where: bonds (distance) C4'-P energy: -46.927 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: 9.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -710.035291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.035291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.035291 (E_RNA) where: Base-Base interactions energy: -465.524 where: short stacking energy: -200.397 Base-Backbone interact. energy: 0.393 local terms energy: -244.904198 where: bonds (distance) C4'-P energy: -52.095 bonds (distance) P-C4' energy: -52.546 flat angles C4'-P-C4' energy: -55.412 flat angles P-C4'-P energy: -35.476 tors. eta vs tors. theta energy: -49.375 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: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -586.147943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.147943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.147943 (E_RNA) where: Base-Base interactions energy: -355.679 where: short stacking energy: -171.778 Base-Backbone interact. energy: 1.338 local terms energy: -231.806248 where: bonds (distance) C4'-P energy: -51.176 bonds (distance) P-C4' energy: -53.198 flat angles C4'-P-C4' energy: -54.902 flat angles P-C4'-P energy: -36.784 tors. eta vs tors. theta energy: -35.746 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: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -436.931930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.931930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.931930 (E_RNA) where: Base-Base interactions energy: -223.896 where: short stacking energy: -153.880 Base-Backbone interact. energy: -0.259 local terms energy: -212.777309 where: bonds (distance) C4'-P energy: -39.732 bonds (distance) P-C4' energy: -50.951 flat angles C4'-P-C4' energy: -48.026 flat angles P-C4'-P energy: -38.575 tors. eta vs tors. theta energy: -35.493 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: 7 Temperature: 1.050000 Total energy: -585.337196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.337196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.337196 (E_RNA) where: Base-Base interactions energy: -365.627 where: short stacking energy: -190.273 Base-Backbone interact. energy: -0.904 local terms energy: -218.806297 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -47.944 flat angles C4'-P-C4' energy: -55.746 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -455.097413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.097413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.097413 (E_RNA) where: Base-Base interactions energy: -275.829 where: short stacking energy: -161.663 Base-Backbone interact. energy: -0.867 local terms energy: -178.401358 where: bonds (distance) C4'-P energy: -44.978 bonds (distance) P-C4' energy: -34.991 flat angles C4'-P-C4' energy: -45.018 flat angles P-C4'-P energy: -30.356 tors. eta vs tors. theta energy: -23.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -428.406145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.406145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.406145 (E_RNA) where: Base-Base interactions energy: -248.537 where: short stacking energy: -133.971 Base-Backbone interact. energy: -1.413 local terms energy: -178.456403 where: bonds (distance) C4'-P energy: -36.648 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -42.877 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -21.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -272.686278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.686278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.686278 (E_RNA) where: Base-Base interactions energy: -104.041 where: short stacking energy: -91.540 Base-Backbone interact. energy: -0.942 local terms energy: -167.703558 where: bonds (distance) C4'-P energy: -49.317 bonds (distance) P-C4' energy: -51.957 flat angles C4'-P-C4' energy: -39.297 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -1.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -350.275440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.275440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.275440 (E_RNA) where: Base-Base interactions energy: -193.276 where: short stacking energy: -123.869 Base-Backbone interact. energy: 0.960 local terms energy: -157.959861 where: bonds (distance) C4'-P energy: -41.506 bonds (distance) P-C4' energy: -43.681 flat angles C4'-P-C4' energy: -37.222 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -7.567 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: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -252.898844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.898844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.898844 (E_RNA) where: Base-Base interactions energy: -106.235 where: short stacking energy: -85.775 Base-Backbone interact. energy: -0.133 local terms energy: -146.530110 where: bonds (distance) C4'-P energy: -42.136 bonds (distance) P-C4' energy: -41.649 flat angles C4'-P-C4' energy: -40.997 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -2.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -249.328729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.328729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.328729 (E_RNA) where: Base-Base interactions energy: -96.241 where: short stacking energy: -66.825 Base-Backbone interact. energy: 1.843 local terms energy: -154.929843 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -51.380 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -7.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -724.906049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.906049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.906049 (E_RNA) where: Base-Base interactions energy: -472.240 where: short stacking energy: -198.146 Base-Backbone interact. energy: -0.719 local terms energy: -251.947520 where: bonds (distance) C4'-P energy: -50.976 bonds (distance) P-C4' energy: -54.209 flat angles C4'-P-C4' energy: -60.522 flat angles P-C4'-P energy: -37.489 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -570.457943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.457943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.457943 (E_RNA) where: Base-Base interactions energy: -346.808 where: short stacking energy: -179.423 Base-Backbone interact. energy: -0.886 local terms energy: -222.763630 where: bonds (distance) C4'-P energy: -42.448 bonds (distance) P-C4' energy: -52.521 flat angles C4'-P-C4' energy: -53.239 flat angles P-C4'-P energy: -34.334 tors. eta vs tors. theta energy: -40.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -663.069109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.069109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.069109 (E_RNA) where: Base-Base interactions energy: -426.581 where: short stacking energy: -189.927 Base-Backbone interact. energy: -1.056 local terms energy: -235.432082 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -50.457 flat angles C4'-P-C4' energy: -54.645 flat angles P-C4'-P energy: -36.993 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -443.274446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.274446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.274446 (E_RNA) where: Base-Base interactions energy: -227.711 where: short stacking energy: -157.071 Base-Backbone interact. energy: -0.817 local terms energy: -214.745896 where: bonds (distance) C4'-P energy: -43.662 bonds (distance) P-C4' energy: -54.899 flat angles C4'-P-C4' energy: -52.182 flat angles P-C4'-P energy: -27.665 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: 5, replica: 3 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -510.863468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.863468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.863468 (E_RNA) where: Base-Base interactions energy: -327.002 where: short stacking energy: -157.096 Base-Backbone interact. energy: -1.407 local terms energy: -182.454360 where: bonds (distance) C4'-P energy: -48.241 bonds (distance) P-C4' energy: -47.797 flat angles C4'-P-C4' energy: -45.237 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -14.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -434.753630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.753630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.753630 (E_RNA) where: Base-Base interactions energy: -250.133 where: short stacking energy: -132.396 Base-Backbone interact. energy: 0.497 local terms energy: -185.117826 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -52.347 flat angles C4'-P-C4' energy: -37.740 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -15.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -362.447082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.447082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.447082 (E_RNA) where: Base-Base interactions energy: -187.455 where: short stacking energy: -125.038 Base-Backbone interact. energy: 0.144 local terms energy: -175.136428 where: bonds (distance) C4'-P energy: -47.585 bonds (distance) P-C4' energy: -54.599 flat angles C4'-P-C4' energy: -46.070 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -1.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -266.851694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.851694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.851694 (E_RNA) where: Base-Base interactions energy: -109.135 where: short stacking energy: -88.602 Base-Backbone interact. energy: 0.159 local terms energy: -157.875369 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -42.695 flat angles C4'-P-C4' energy: -37.688 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -12.668 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: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -246.175686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.175686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.175686 (E_RNA) where: Base-Base interactions energy: -86.372 where: short stacking energy: -76.629 Base-Backbone interact. energy: 3.567 local terms energy: -163.370578 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -33.542 tors. eta vs tors. theta energy: -15.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -240.766228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.766228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.766228 (E_RNA) where: Base-Base interactions energy: -90.643 where: short stacking energy: -75.582 Base-Backbone interact. energy: 3.055 local terms energy: -153.179019 where: bonds (distance) C4'-P energy: -47.375 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -46.066 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -2.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -699.622204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.622204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.622204 (E_RNA) where: Base-Base interactions energy: -462.989 where: short stacking energy: -195.084 Base-Backbone interact. energy: 0.652 local terms energy: -237.285582 where: bonds (distance) C4'-P energy: -47.391 bonds (distance) P-C4' energy: -49.045 flat angles C4'-P-C4' energy: -52.711 flat angles P-C4'-P energy: -39.602 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -694.490630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.490630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.490630 (E_RNA) where: Base-Base interactions energy: -449.957 where: short stacking energy: -223.434 Base-Backbone interact. energy: -0.784 local terms energy: -243.749857 where: bonds (distance) C4'-P energy: -54.357 bonds (distance) P-C4' energy: -44.673 flat angles C4'-P-C4' energy: -50.403 flat angles P-C4'-P energy: -42.822 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -567.480259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.480259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.480259 (E_RNA) where: Base-Base interactions energy: -340.651 where: short stacking energy: -181.500 Base-Backbone interact. energy: 0.202 local terms energy: -227.031071 where: bonds (distance) C4'-P energy: -51.138 bonds (distance) P-C4' energy: -49.711 flat angles C4'-P-C4' energy: -52.872 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -44.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -573.668324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.668324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.668324 (E_RNA) where: Base-Base interactions energy: -344.512 where: short stacking energy: -179.950 Base-Backbone interact. energy: 1.646 local terms energy: -230.802044 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -50.802 flat angles C4'-P-C4' energy: -54.445 flat angles P-C4'-P energy: -41.338 tors. eta vs tors. theta energy: -38.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -406.442452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.442452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.442452 (E_RNA) where: Base-Base interactions energy: -220.703 where: short stacking energy: -131.015 Base-Backbone interact. energy: -2.817 local terms energy: -182.921706 where: bonds (distance) C4'-P energy: -38.406 bonds (distance) P-C4' energy: -53.354 flat angles C4'-P-C4' energy: -47.274 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -22.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -464.321352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.321352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.321352 (E_RNA) where: Base-Base interactions energy: -270.802 where: short stacking energy: -159.970 Base-Backbone interact. energy: -0.756 local terms energy: -192.763517 where: bonds (distance) C4'-P energy: -44.372 bonds (distance) P-C4' energy: -49.647 flat angles C4'-P-C4' energy: -38.377 flat angles P-C4'-P energy: -33.877 tors. eta vs tors. theta energy: -26.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -367.094195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.094195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.094195 (E_RNA) where: Base-Base interactions energy: -182.592 where: short stacking energy: -116.224 Base-Backbone interact. energy: 0.892 local terms energy: -185.393428 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -52.004 flat angles C4'-P-C4' energy: -47.160 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -19.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -253.350913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.350913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.350913 (E_RNA) where: Base-Base interactions energy: -93.404 where: short stacking energy: -88.402 Base-Backbone interact. energy: -0.613 local terms energy: -159.333184 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -49.127 flat angles C4'-P-C4' energy: -39.302 flat angles P-C4'-P energy: -21.375 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: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -244.250183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.250183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.250183 (E_RNA) where: Base-Base interactions energy: -89.537 where: short stacking energy: -76.213 Base-Backbone interact. energy: 1.620 local terms energy: -156.332647 where: bonds (distance) C4'-P energy: -50.523 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -39.153 flat angles P-C4'-P energy: -20.291 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: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -229.553917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.553917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.553917 (E_RNA) where: Base-Base interactions energy: -89.064 where: short stacking energy: -64.539 Base-Backbone interact. energy: -0.989 local terms energy: -139.500939 where: bonds (distance) C4'-P energy: -40.765 bonds (distance) P-C4' energy: -50.668 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: 11.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -735.899035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.899035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.899035 (E_RNA) where: Base-Base interactions energy: -494.826 where: short stacking energy: -214.360 Base-Backbone interact. energy: -0.605 local terms energy: -240.467819 where: bonds (distance) C4'-P energy: -54.910 bonds (distance) P-C4' energy: -57.013 flat angles C4'-P-C4' energy: -47.515 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -53.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -716.383335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.383335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.383335 (E_RNA) where: Base-Base interactions energy: -444.197 where: short stacking energy: -242.364 Base-Backbone interact. energy: -0.477 local terms energy: -271.709967 where: bonds (distance) C4'-P energy: -52.469 bonds (distance) P-C4' energy: -57.631 flat angles C4'-P-C4' energy: -58.783 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -70.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -589.147901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.147901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.147901 (E_RNA) where: Base-Base interactions energy: -370.415 where: short stacking energy: -179.570 Base-Backbone interact. energy: -0.312 local terms energy: -218.420488 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -51.827 flat angles C4'-P-C4' energy: -53.107 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -38.124 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: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -516.960774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.960774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.960774 (E_RNA) where: Base-Base interactions energy: -311.409 where: short stacking energy: -180.964 Base-Backbone interact. energy: -1.188 local terms energy: -204.364438 where: bonds (distance) C4'-P energy: -43.322 bonds (distance) P-C4' energy: -41.927 flat angles C4'-P-C4' energy: -45.569 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -45.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -507.092802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.092802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.092802 (E_RNA) where: Base-Base interactions energy: -305.815 where: short stacking energy: -159.946 Base-Backbone interact. energy: 3.119 local terms energy: -204.396898 where: bonds (distance) C4'-P energy: -36.536 bonds (distance) P-C4' energy: -52.836 flat angles C4'-P-C4' energy: -44.973 flat angles P-C4'-P energy: -36.097 tors. eta vs tors. theta energy: -33.954 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: 10 Temperature: 1.150000 Total energy: -370.226307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.226307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.226307 (E_RNA) where: Base-Base interactions energy: -176.699 where: short stacking energy: -120.507 Base-Backbone interact. energy: 2.518 local terms energy: -196.044887 where: bonds (distance) C4'-P energy: -59.005 bonds (distance) P-C4' energy: -57.284 flat angles C4'-P-C4' energy: -37.481 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -16.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -386.818152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.818152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.818152 (E_RNA) where: Base-Base interactions energy: -206.617 where: short stacking energy: -112.933 Base-Backbone interact. energy: -2.040 local terms energy: -178.160922 where: bonds (distance) C4'-P energy: -47.603 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -38.981 flat angles P-C4'-P energy: -33.323 tors. eta vs tors. theta energy: -11.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -274.168280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.168280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.168280 (E_RNA) where: Base-Base interactions energy: -130.006 where: short stacking energy: -88.690 Base-Backbone interact. energy: -0.729 local terms energy: -143.433706 where: bonds (distance) C4'-P energy: -34.824 bonds (distance) P-C4' energy: -39.466 flat angles C4'-P-C4' energy: -48.007 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: 8.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -248.603823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.603823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.603823 (E_RNA) where: Base-Base interactions energy: -92.711 where: short stacking energy: -90.500 Base-Backbone interact. energy: 1.582 local terms energy: -157.473984 where: bonds (distance) C4'-P energy: -51.871 bonds (distance) P-C4' energy: -36.482 flat angles C4'-P-C4' energy: -42.822 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -9.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -244.764099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.764099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.764099 (E_RNA) where: Base-Base interactions energy: -101.326 where: short stacking energy: -73.852 Base-Backbone interact. energy: 1.163 local terms energy: -144.600486 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -51.982 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: 2.000 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: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -737.454387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.454387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.454387 (E_RNA) where: Base-Base interactions energy: -481.398 where: short stacking energy: -204.262 Base-Backbone interact. energy: -2.315 local terms energy: -253.741663 where: bonds (distance) C4'-P energy: -50.506 bonds (distance) P-C4' energy: -55.877 flat angles C4'-P-C4' energy: -57.867 flat angles P-C4'-P energy: -36.466 tors. eta vs tors. theta energy: -53.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -710.422584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.422584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.422584 (E_RNA) where: Base-Base interactions energy: -477.080 where: short stacking energy: -229.919 Base-Backbone interact. energy: -0.435 local terms energy: -232.907831 where: bonds (distance) C4'-P energy: -39.412 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -54.921 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -60.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -616.311332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.311332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.311332 (E_RNA) where: Base-Base interactions energy: -383.682 where: short stacking energy: -167.941 Base-Backbone interact. energy: -1.056 local terms energy: -231.573677 where: bonds (distance) C4'-P energy: -52.312 bonds (distance) P-C4' energy: -46.702 flat angles C4'-P-C4' energy: -51.615 flat angles P-C4'-P energy: -38.966 tors. eta vs tors. theta energy: -41.979 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: 4, replica: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -557.057935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.057935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.057935 (E_RNA) where: Base-Base interactions energy: -334.588 where: short stacking energy: -176.918 Base-Backbone interact. energy: -1.050 local terms energy: -221.420163 where: bonds (distance) C4'-P energy: -47.769 bonds (distance) P-C4' energy: -50.903 flat angles C4'-P-C4' energy: -45.429 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -43.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -481.051006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.051006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.051006 (E_RNA) where: Base-Base interactions energy: -288.537 where: short stacking energy: -151.860 Base-Backbone interact. energy: -0.007 local terms energy: -192.506663 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -51.747 flat angles C4'-P-C4' energy: -46.588 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -22.026 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: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -399.643170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.643170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.643170 (E_RNA) where: Base-Base interactions energy: -228.633 where: short stacking energy: -133.588 Base-Backbone interact. energy: -2.285 local terms energy: -168.725431 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -40.961 flat angles C4'-P-C4' energy: -44.781 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -16.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -322.672569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.672569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.672569 (E_RNA) where: Base-Base interactions energy: -154.418 where: short stacking energy: -119.679 Base-Backbone interact. energy: 1.427 local terms energy: -169.681610 where: bonds (distance) C4'-P energy: -37.612 bonds (distance) P-C4' energy: -39.072 flat angles C4'-P-C4' energy: -44.823 flat angles P-C4'-P energy: -29.106 tors. eta vs tors. theta energy: -19.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -336.406645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.406645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.406645 (E_RNA) where: Base-Base interactions energy: -165.536 where: short stacking energy: -107.896 Base-Backbone interact. energy: 1.967 local terms energy: -172.837431 where: bonds (distance) C4'-P energy: -41.752 bonds (distance) P-C4' energy: -47.893 flat angles C4'-P-C4' energy: -47.372 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -21.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -308.502598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.502598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.502598 (E_RNA) where: Base-Base interactions energy: -135.145 where: short stacking energy: -81.332 Base-Backbone interact. energy: 0.956 local terms energy: -174.313012 where: bonds (distance) C4'-P energy: -49.871 bonds (distance) P-C4' energy: -47.370 flat angles C4'-P-C4' energy: -47.300 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -2.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -228.765297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.765297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.765297 (E_RNA) where: Base-Base interactions energy: -80.915 where: short stacking energy: -59.120 Base-Backbone interact. energy: -0.312 local terms energy: -147.538135 where: bonds (distance) C4'-P energy: -45.557 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -39.514 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: 8.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -749.064179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.064179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.064179 (E_RNA) where: Base-Base interactions energy: -491.978 where: short stacking energy: -222.520 Base-Backbone interact. energy: -1.523 local terms energy: -255.562238 where: bonds (distance) C4'-P energy: -50.968 bonds (distance) P-C4' energy: -50.553 flat angles C4'-P-C4' energy: -64.395 flat angles P-C4'-P energy: -33.242 tors. eta vs tors. theta energy: -56.404 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: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -768.383737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.383737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.383737 (E_RNA) where: Base-Base interactions energy: -528.405 where: short stacking energy: -250.523 Base-Backbone interact. energy: -1.086 local terms energy: -238.892288 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -45.725 flat angles C4'-P-C4' energy: -56.019 flat angles P-C4'-P energy: -30.259 tors. eta vs tors. theta energy: -63.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -682.255214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.255214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.255214 (E_RNA) where: Base-Base interactions energy: -443.411 where: short stacking energy: -214.364 Base-Backbone interact. energy: 0.647 local terms energy: -239.491451 where: bonds (distance) C4'-P energy: -47.485 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -54.367 flat angles P-C4'-P energy: -38.615 tors. eta vs tors. theta energy: -51.983 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: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -598.439570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.439570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.439570 (E_RNA) where: Base-Base interactions energy: -358.678 where: short stacking energy: -194.024 Base-Backbone interact. energy: -0.337 local terms energy: -239.424939 where: bonds (distance) C4'-P energy: -46.715 bonds (distance) P-C4' energy: -51.429 flat angles C4'-P-C4' energy: -54.786 flat angles P-C4'-P energy: -38.508 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: 5, replica: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -488.506175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.506175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.506175 (E_RNA) where: Base-Base interactions energy: -299.227 where: short stacking energy: -166.109 Base-Backbone interact. energy: 4.010 local terms energy: -193.289546 where: bonds (distance) C4'-P energy: -37.824 bonds (distance) P-C4' energy: -50.075 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -40.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -462.469717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.469717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.469717 (E_RNA) where: Base-Base interactions energy: -269.766 where: short stacking energy: -143.298 Base-Backbone interact. energy: 2.137 local terms energy: -194.840465 where: bonds (distance) C4'-P energy: -41.942 bonds (distance) P-C4' energy: -47.407 flat angles C4'-P-C4' energy: -51.107 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -23.760 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: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -400.180825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.180825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.180825 (E_RNA) where: Base-Base interactions energy: -232.608 where: short stacking energy: -126.312 Base-Backbone interact. energy: -2.294 local terms energy: -165.279119 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -31.059 tors. eta vs tors. theta energy: -19.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -246.488639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.488639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.488639 (E_RNA) where: Base-Base interactions energy: -98.232 where: short stacking energy: -76.873 Base-Backbone interact. energy: 1.113 local terms energy: -149.370012 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -49.977 flat angles C4'-P-C4' energy: -41.754 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: 1.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -278.390242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.390242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.390242 (E_RNA) where: Base-Base interactions energy: -139.109 where: short stacking energy: -77.596 Base-Backbone interact. energy: -0.369 local terms energy: -138.911615 where: bonds (distance) C4'-P energy: -49.693 bonds (distance) P-C4' energy: -38.319 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: 3.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -237.672979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.672979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.672979 (E_RNA) where: Base-Base interactions energy: -95.516 where: short stacking energy: -62.433 Base-Backbone interact. energy: -0.706 local terms energy: -141.451489 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -53.433 flat angles C4'-P-C4' energy: -38.029 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: 12.886 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: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -772.797918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.797918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.797918 (E_RNA) where: Base-Base interactions energy: -523.856 where: short stacking energy: -226.920 Base-Backbone interact. energy: -2.235 local terms energy: -246.707289 where: bonds (distance) C4'-P energy: -51.043 bonds (distance) P-C4' energy: -52.978 flat angles C4'-P-C4' energy: -53.020 flat angles P-C4'-P energy: -35.468 tors. eta vs tors. theta energy: -54.198 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: 13 Temperature: 0.950000 Total energy: -785.868819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.868819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.868819 (E_RNA) where: Base-Base interactions energy: -524.238 where: short stacking energy: -234.604 Base-Backbone interact. energy: 0.395 local terms energy: -262.025318 where: bonds (distance) C4'-P energy: -49.269 bonds (distance) P-C4' energy: -58.139 flat angles C4'-P-C4' energy: -58.330 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -62.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -677.391225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.391225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.391225 (E_RNA) where: Base-Base interactions energy: -438.837 where: short stacking energy: -211.735 Base-Backbone interact. energy: -1.115 local terms energy: -237.439764 where: bonds (distance) C4'-P energy: -42.439 bonds (distance) P-C4' energy: -52.308 flat angles C4'-P-C4' energy: -52.778 flat angles P-C4'-P energy: -43.137 tors. eta vs tors. theta energy: -46.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -601.730247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.730247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.730247 (E_RNA) where: Base-Base interactions energy: -367.926 where: short stacking energy: -191.243 Base-Backbone interact. energy: -0.509 local terms energy: -233.294939 where: bonds (distance) C4'-P energy: -51.337 bonds (distance) P-C4' energy: -47.353 flat angles C4'-P-C4' energy: -53.053 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -488.170700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.170700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.170700 (E_RNA) where: Base-Base interactions energy: -281.269 where: short stacking energy: -136.470 Base-Backbone interact. energy: -1.622 local terms energy: -205.279532 where: bonds (distance) C4'-P energy: -47.490 bonds (distance) P-C4' energy: -47.233 flat angles C4'-P-C4' energy: -46.289 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -33.856 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: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -482.912222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.912222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.912222 (E_RNA) where: Base-Base interactions energy: -299.067 where: short stacking energy: -158.352 Base-Backbone interact. energy: 2.753 local terms energy: -186.598933 where: bonds (distance) C4'-P energy: -42.107 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -41.408 flat angles P-C4'-P energy: -32.974 tors. eta vs tors. theta energy: -26.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -399.755095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.755095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.755095 (E_RNA) where: Base-Base interactions energy: -215.707 where: short stacking energy: -107.962 Base-Backbone interact. energy: -0.487 local terms energy: -183.560816 where: bonds (distance) C4'-P energy: -49.226 bonds (distance) P-C4' energy: -53.502 flat angles C4'-P-C4' energy: -50.498 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -11.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -297.522083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.522083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.522083 (E_RNA) where: Base-Base interactions energy: -121.803 where: short stacking energy: -112.814 Base-Backbone interact. energy: -0.576 local terms energy: -175.142725 where: bonds (distance) C4'-P energy: -46.544 bonds (distance) P-C4' energy: -48.974 flat angles C4'-P-C4' energy: -40.311 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -19.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -259.707189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.707189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.707189 (E_RNA) where: Base-Base interactions energy: -103.971 where: short stacking energy: -58.115 Base-Backbone interact. energy: -1.605 local terms energy: -154.131523 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -55.721 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: 5.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -216.501635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.501635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.501635 (E_RNA) where: Base-Base interactions energy: -65.163 where: short stacking energy: -56.024 Base-Backbone interact. energy: 1.969 local terms energy: -153.307345 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -46.325 flat angles C4'-P-C4' energy: -48.774 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: 4.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -806.582730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.582730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.582730 (E_RNA) where: Base-Base interactions energy: -536.636 where: short stacking energy: -245.426 Base-Backbone interact. energy: -1.396 local terms energy: -268.549924 where: bonds (distance) C4'-P energy: -53.214 bonds (distance) P-C4' energy: -52.982 flat angles C4'-P-C4' energy: -60.340 flat angles P-C4'-P energy: -34.337 tors. eta vs tors. theta energy: -67.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -756.436461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.436461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.436461 (E_RNA) where: Base-Base interactions energy: -513.409 where: short stacking energy: -211.671 Base-Backbone interact. energy: -2.267 local terms energy: -240.759981 where: bonds (distance) C4'-P energy: -54.375 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -54.589 flat angles P-C4'-P energy: -32.986 tors. eta vs tors. theta energy: -54.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -693.472019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.472019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.472019 (E_RNA) where: Base-Base interactions energy: -451.040 where: short stacking energy: -221.633 Base-Backbone interact. energy: 1.330 local terms energy: -243.762901 where: bonds (distance) C4'-P energy: -57.104 bonds (distance) P-C4' energy: -49.429 flat angles C4'-P-C4' energy: -55.603 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -60.067 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: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -650.807905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.807905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.807905 (E_RNA) where: Base-Base interactions energy: -423.539 where: short stacking energy: -205.152 Base-Backbone interact. energy: 3.219 local terms energy: -230.487472 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -50.586 flat angles C4'-P-C4' energy: -54.403 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -506.381429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.381429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.381429 (E_RNA) where: Base-Base interactions energy: -305.631 where: short stacking energy: -146.467 Base-Backbone interact. energy: 0.149 local terms energy: -200.898778 where: bonds (distance) C4'-P energy: -50.947 bonds (distance) P-C4' energy: -48.356 flat angles C4'-P-C4' energy: -45.431 flat angles P-C4'-P energy: -37.705 tors. eta vs tors. theta energy: -18.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -467.375829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.375829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.375829 (E_RNA) where: Base-Base interactions energy: -267.084 where: short stacking energy: -141.729 Base-Backbone interact. energy: -0.850 local terms energy: -199.441112 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -54.761 flat angles P-C4'-P energy: -37.650 tors. eta vs tors. theta energy: -22.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -358.414885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.414885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.414885 (E_RNA) where: Base-Base interactions energy: -161.594 where: short stacking energy: -125.420 Base-Backbone interact. energy: 1.594 local terms energy: -198.415238 where: bonds (distance) C4'-P energy: -46.223 bonds (distance) P-C4' energy: -49.599 flat angles C4'-P-C4' energy: -48.924 flat angles P-C4'-P energy: -40.436 tors. eta vs tors. theta energy: -13.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -256.333216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.333216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.333216 (E_RNA) where: Base-Base interactions energy: -85.776 where: short stacking energy: -71.839 Base-Backbone interact. energy: -0.874 local terms energy: -169.682816 where: bonds (distance) C4'-P energy: -54.423 bonds (distance) P-C4' energy: -48.143 flat angles C4'-P-C4' energy: -37.752 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -3.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -235.118177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.118177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.118177 (E_RNA) where: Base-Base interactions energy: -92.518 where: short stacking energy: -66.441 Base-Backbone interact. energy: 1.911 local terms energy: -144.511241 where: bonds (distance) C4'-P energy: -47.050 bonds (distance) P-C4' energy: -35.397 flat angles C4'-P-C4' energy: -43.622 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: 2.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -223.080007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.080007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.080007 (E_RNA) where: Base-Base interactions energy: -80.905 where: short stacking energy: -64.985 Base-Backbone interact. energy: -1.044 local terms energy: -141.131080 where: bonds (distance) C4'-P energy: -38.886 bonds (distance) P-C4' energy: -44.396 flat angles C4'-P-C4' energy: -38.115 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: 1.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -805.340966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.340966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.340966 (E_RNA) where: Base-Base interactions energy: -558.363 where: short stacking energy: -250.669 Base-Backbone interact. energy: -0.485 local terms energy: -246.493052 where: bonds (distance) C4'-P energy: -49.779 bonds (distance) P-C4' energy: -51.926 flat angles C4'-P-C4' energy: -55.189 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -61.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -741.275415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.275415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.275415 (E_RNA) where: Base-Base interactions energy: -499.621 where: short stacking energy: -223.546 Base-Backbone interact. energy: -2.212 local terms energy: -239.442332 where: bonds (distance) C4'-P energy: -54.897 bonds (distance) P-C4' energy: -52.987 flat angles C4'-P-C4' energy: -50.267 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -56.267 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: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -667.190101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.190101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.190101 (E_RNA) where: Base-Base interactions energy: -419.554 where: short stacking energy: -202.618 Base-Backbone interact. energy: -3.256 local terms energy: -244.380671 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -55.077 flat angles C4'-P-C4' energy: -48.191 flat angles P-C4'-P energy: -34.589 tors. eta vs tors. theta energy: -60.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -674.622470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.622470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.622470 (E_RNA) where: Base-Base interactions energy: -414.591 where: short stacking energy: -196.586 Base-Backbone interact. energy: 0.137 local terms energy: -260.168952 where: bonds (distance) C4'-P energy: -54.532 bonds (distance) P-C4' energy: -56.694 flat angles C4'-P-C4' energy: -61.144 flat angles P-C4'-P energy: -34.818 tors. eta vs tors. theta energy: -52.980 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: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -533.373827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.373827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.373827 (E_RNA) where: Base-Base interactions energy: -325.813 where: short stacking energy: -174.632 Base-Backbone interact. energy: -1.251 local terms energy: -206.310070 where: bonds (distance) C4'-P energy: -41.802 bonds (distance) P-C4' energy: -49.397 flat angles C4'-P-C4' energy: -49.277 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -41.237 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: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -455.386991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.386991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.386991 (E_RNA) where: Base-Base interactions energy: -254.389 where: short stacking energy: -148.940 Base-Backbone interact. energy: -1.070 local terms energy: -199.927659 where: bonds (distance) C4'-P energy: -49.334 bonds (distance) P-C4' energy: -46.673 flat angles C4'-P-C4' energy: -44.466 flat angles P-C4'-P energy: -32.341 tors. eta vs tors. theta energy: -27.113 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: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -339.759569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.759569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.759569 (E_RNA) where: Base-Base interactions energy: -163.547 where: short stacking energy: -86.391 Base-Backbone interact. energy: -0.067 local terms energy: -176.145624 where: bonds (distance) C4'-P energy: -41.739 bonds (distance) P-C4' energy: -51.691 flat angles C4'-P-C4' energy: -46.236 flat angles P-C4'-P energy: -30.379 tors. eta vs tors. theta energy: -6.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -261.738658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.738658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.738658 (E_RNA) where: Base-Base interactions energy: -109.733 where: short stacking energy: -95.502 Base-Backbone interact. energy: -0.441 local terms energy: -151.563757 where: bonds (distance) C4'-P energy: -41.636 bonds (distance) P-C4' energy: -49.531 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -3.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -237.886098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.886098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.886098 (E_RNA) where: Base-Base interactions energy: -93.243 where: short stacking energy: -65.526 Base-Backbone interact. energy: 1.664 local terms energy: -146.306724 where: bonds (distance) C4'-P energy: -53.978 bonds (distance) P-C4' energy: -39.654 flat angles C4'-P-C4' energy: -36.831 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: 8.630 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: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -229.451132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.451132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.451132 (E_RNA) where: Base-Base interactions energy: -76.113 where: short stacking energy: -71.552 Base-Backbone interact. energy: -1.235 local terms energy: -152.103041 where: bonds (distance) C4'-P energy: -42.936 bonds (distance) P-C4' energy: -46.884 flat angles C4'-P-C4' energy: -47.398 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: 7.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -781.763054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.763054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.763054 (E_RNA) where: Base-Base interactions energy: -527.424 where: short stacking energy: -238.289 Base-Backbone interact. energy: -2.466 local terms energy: -251.873210 where: bonds (distance) C4'-P energy: -47.577 bonds (distance) P-C4' energy: -51.973 flat angles C4'-P-C4' energy: -53.661 flat angles P-C4'-P energy: -38.296 tors. eta vs tors. theta energy: -60.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -717.555026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.555026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.555026 (E_RNA) where: Base-Base interactions energy: -470.676 where: short stacking energy: -205.078 Base-Backbone interact. energy: -2.281 local terms energy: -244.597660 where: bonds (distance) C4'-P energy: -45.614 bonds (distance) P-C4' energy: -55.537 flat angles C4'-P-C4' energy: -56.421 flat angles P-C4'-P energy: -31.016 tors. eta vs tors. theta energy: -56.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -686.346465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.346465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.346465 (E_RNA) where: Base-Base interactions energy: -443.941 where: short stacking energy: -199.588 Base-Backbone interact. energy: -1.162 local terms energy: -241.243313 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -58.558 flat angles C4'-P-C4' energy: -54.008 flat angles P-C4'-P energy: -35.596 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -603.071711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.071711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.071711 (E_RNA) where: Base-Base interactions energy: -385.275 where: short stacking energy: -200.988 Base-Backbone interact. energy: -0.411 local terms energy: -217.385399 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -50.142 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -533.291418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.291418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.291418 (E_RNA) where: Base-Base interactions energy: -345.014 where: short stacking energy: -176.006 Base-Backbone interact. energy: 0.844 local terms energy: -189.121920 where: bonds (distance) C4'-P energy: -47.051 bonds (distance) P-C4' energy: -38.179 flat angles C4'-P-C4' energy: -49.549 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -23.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -454.065732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.065732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.065732 (E_RNA) where: Base-Base interactions energy: -251.951 where: short stacking energy: -141.642 Base-Backbone interact. energy: -1.633 local terms energy: -200.482076 where: bonds (distance) C4'-P energy: -49.435 bonds (distance) P-C4' energy: -50.621 flat angles C4'-P-C4' energy: -39.465 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -29.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -305.782290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.782290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.782290 (E_RNA) where: Base-Base interactions energy: -132.074 where: short stacking energy: -86.955 Base-Backbone interact. energy: 1.662 local terms energy: -175.370653 where: bonds (distance) C4'-P energy: -49.276 bonds (distance) P-C4' energy: -50.174 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -28.691 tors. eta vs tors. theta energy: -4.240 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: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -266.231964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.231964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.231964 (E_RNA) where: Base-Base interactions energy: -121.352 where: short stacking energy: -89.893 Base-Backbone interact. energy: -1.099 local terms energy: -143.780944 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -44.908 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -21.624 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: 9, replica: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -219.179280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.179280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.179280 (E_RNA) where: Base-Base interactions energy: -71.660 where: short stacking energy: -56.016 Base-Backbone interact. energy: 0.579 local terms energy: -148.097877 where: bonds (distance) C4'-P energy: -44.123 bonds (distance) P-C4' energy: -55.187 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -2.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -244.441132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.441132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.441132 (E_RNA) where: Base-Base interactions energy: -97.857 where: short stacking energy: -62.032 Base-Backbone interact. energy: -1.010 local terms energy: -145.573971 where: bonds (distance) C4'-P energy: -37.016 bonds (distance) P-C4' energy: -50.223 flat angles C4'-P-C4' energy: -38.843 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: 5.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -779.000363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.000363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.000363 (E_RNA) where: Base-Base interactions energy: -522.550 where: short stacking energy: -243.078 Base-Backbone interact. energy: -2.550 local terms energy: -253.901006 where: bonds (distance) C4'-P energy: -52.653 bonds (distance) P-C4' energy: -46.363 flat angles C4'-P-C4' energy: -57.913 flat angles P-C4'-P energy: -32.978 tors. eta vs tors. theta energy: -63.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -736.168352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.168352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.168352 (E_RNA) where: Base-Base interactions energy: -503.685 where: short stacking energy: -199.607 Base-Backbone interact. energy: -0.348 local terms energy: -232.135851 where: bonds (distance) C4'-P energy: -48.811 bonds (distance) P-C4' energy: -46.542 flat angles C4'-P-C4' energy: -60.863 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -709.767620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.767620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.767620 (E_RNA) where: Base-Base interactions energy: -465.421 where: short stacking energy: -234.516 Base-Backbone interact. energy: 0.424 local terms energy: -244.770276 where: bonds (distance) C4'-P energy: -46.571 bonds (distance) P-C4' energy: -55.366 flat angles C4'-P-C4' energy: -58.832 flat angles P-C4'-P energy: -30.686 tors. eta vs tors. theta energy: -53.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -647.012956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.012956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.012956 (E_RNA) where: Base-Base interactions energy: -419.492 where: short stacking energy: -216.447 Base-Backbone interact. energy: -1.707 local terms energy: -225.813999 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -50.578 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -54.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -515.963738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.963738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.963738 (E_RNA) where: Base-Base interactions energy: -316.672 where: short stacking energy: -147.407 Base-Backbone interact. energy: -0.852 local terms energy: -198.439561 where: bonds (distance) C4'-P energy: -35.656 bonds (distance) P-C4' energy: -48.726 flat angles C4'-P-C4' energy: -45.287 flat angles P-C4'-P energy: -37.354 tors. eta vs tors. theta energy: -31.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -465.890318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.890318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.890318 (E_RNA) where: Base-Base interactions energy: -266.950 where: short stacking energy: -144.988 Base-Backbone interact. energy: -0.857 local terms energy: -198.083004 where: bonds (distance) C4'-P energy: -47.030 bonds (distance) P-C4' energy: -48.736 flat angles C4'-P-C4' energy: -43.235 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -31.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -364.225366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.225366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.225366 (E_RNA) where: Base-Base interactions energy: -188.837 where: short stacking energy: -124.566 Base-Backbone interact. energy: -0.269 local terms energy: -175.119827 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -49.829 flat angles C4'-P-C4' energy: -46.833 flat angles P-C4'-P energy: -29.388 tors. eta vs tors. theta energy: -9.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -270.962006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.962006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.962006 (E_RNA) where: Base-Base interactions energy: -95.035 where: short stacking energy: -87.576 Base-Backbone interact. energy: -0.790 local terms energy: -175.137604 where: bonds (distance) C4'-P energy: -48.123 bonds (distance) P-C4' energy: -49.707 flat angles C4'-P-C4' energy: -45.982 flat angles P-C4'-P energy: -36.669 tors. eta vs tors. theta energy: 5.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -239.585905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.585905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.585905 (E_RNA) where: Base-Base interactions energy: -86.220 where: short stacking energy: -70.371 Base-Backbone interact. energy: -1.019 local terms energy: -152.347437 where: bonds (distance) C4'-P energy: -41.699 bonds (distance) P-C4' energy: -48.897 flat angles C4'-P-C4' energy: -36.513 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -0.005 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: 17 Temperature: 1.350000 Total energy: -234.030373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.030373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.030373 (E_RNA) where: Base-Base interactions energy: -85.336 where: short stacking energy: -73.112 Base-Backbone interact. energy: 0.526 local terms energy: -149.220178 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -38.972 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -8.824 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: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -795.066232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.066232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.066232 (E_RNA) where: Base-Base interactions energy: -533.111 where: short stacking energy: -245.897 Base-Backbone interact. energy: -1.781 local terms energy: -260.174409 where: bonds (distance) C4'-P energy: -54.011 bonds (distance) P-C4' energy: -52.920 flat angles C4'-P-C4' energy: -50.243 flat angles P-C4'-P energy: -35.662 tors. eta vs tors. theta energy: -67.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -788.664110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.664110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.664110 (E_RNA) where: Base-Base interactions energy: -554.280 where: short stacking energy: -227.935 Base-Backbone interact. energy: 0.905 local terms energy: -235.288988 where: bonds (distance) C4'-P energy: -43.949 bonds (distance) P-C4' energy: -47.824 flat angles C4'-P-C4' energy: -52.545 flat angles P-C4'-P energy: -30.905 tors. eta vs tors. theta energy: -60.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -653.098497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.098497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.098497 (E_RNA) where: Base-Base interactions energy: -412.435 where: short stacking energy: -204.833 Base-Backbone interact. energy: -0.551 local terms energy: -240.112934 where: bonds (distance) C4'-P energy: -49.106 bonds (distance) P-C4' energy: -47.404 flat angles C4'-P-C4' energy: -51.559 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -55.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -703.483735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.483735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.483735 (E_RNA) where: Base-Base interactions energy: -464.923 where: short stacking energy: -214.665 Base-Backbone interact. energy: -1.114 local terms energy: -237.446700 where: bonds (distance) C4'-P energy: -44.322 bonds (distance) P-C4' energy: -51.319 flat angles C4'-P-C4' energy: -47.033 flat angles P-C4'-P energy: -35.880 tors. eta vs tors. theta energy: -58.892 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: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -541.009025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.009025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.009025 (E_RNA) where: Base-Base interactions energy: -334.970 where: short stacking energy: -169.329 Base-Backbone interact. energy: -1.043 local terms energy: -204.996351 where: bonds (distance) C4'-P energy: -45.979 bonds (distance) P-C4' energy: -49.610 flat angles C4'-P-C4' energy: -47.563 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -32.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -449.399449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.399449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.399449 (E_RNA) where: Base-Base interactions energy: -247.839 where: short stacking energy: -134.204 Base-Backbone interact. energy: -0.875 local terms energy: -200.685507 where: bonds (distance) C4'-P energy: -50.762 bonds (distance) P-C4' energy: -55.295 flat angles C4'-P-C4' energy: -43.617 flat angles P-C4'-P energy: -35.542 tors. eta vs tors. theta energy: -15.469 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: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -309.846193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.846193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.846193 (E_RNA) where: Base-Base interactions energy: -139.077 where: short stacking energy: -105.779 Base-Backbone interact. energy: -0.120 local terms energy: -170.649421 where: bonds (distance) C4'-P energy: -38.624 bonds (distance) P-C4' energy: -46.999 flat angles C4'-P-C4' energy: -39.485 flat angles P-C4'-P energy: -29.611 tors. eta vs tors. theta energy: -15.931 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: 18 Temperature: 1.250000 Total energy: -292.887675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.887675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.887675 (E_RNA) where: Base-Base interactions energy: -130.356 where: short stacking energy: -99.014 Base-Backbone interact. energy: -0.992 local terms energy: -161.539125 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -53.407 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -8.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -248.860388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.860388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.860388 (E_RNA) where: Base-Base interactions energy: -102.609 where: short stacking energy: -69.229 Base-Backbone interact. energy: 1.502 local terms energy: -147.753871 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -52.783 flat angles C4'-P-C4' energy: -37.401 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: 2.547 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: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -239.500356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.500356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.500356 (E_RNA) where: Base-Base interactions energy: -94.149 where: short stacking energy: -60.052 Base-Backbone interact. energy: 4.210 local terms energy: -149.561073 where: bonds (distance) C4'-P energy: -43.231 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -2.940 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: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -785.266820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.266820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.266820 (E_RNA) where: Base-Base interactions energy: -510.925 where: short stacking energy: -251.619 Base-Backbone interact. energy: 0.510 local terms energy: -274.851646 where: bonds (distance) C4'-P energy: -50.314 bonds (distance) P-C4' energy: -53.421 flat angles C4'-P-C4' energy: -60.196 flat angles P-C4'-P energy: -36.836 tors. eta vs tors. theta energy: -74.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -779.655335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.655335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.655335 (E_RNA) where: Base-Base interactions energy: -521.238 where: short stacking energy: -208.882 Base-Backbone interact. energy: -2.901 local terms energy: -255.516269 where: bonds (distance) C4'-P energy: -45.812 bonds (distance) P-C4' energy: -60.512 flat angles C4'-P-C4' energy: -54.627 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -61.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -683.252588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.252588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.252588 (E_RNA) where: Base-Base interactions energy: -463.583 where: short stacking energy: -210.699 Base-Backbone interact. energy: 0.094 local terms energy: -219.763825 where: bonds (distance) C4'-P energy: -52.682 bonds (distance) P-C4' energy: -42.786 flat angles C4'-P-C4' energy: -50.242 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -50.109 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: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -687.897631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.897631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.897631 (E_RNA) where: Base-Base interactions energy: -444.369 where: short stacking energy: -195.031 Base-Backbone interact. energy: 0.255 local terms energy: -243.783794 where: bonds (distance) C4'-P energy: -53.665 bonds (distance) P-C4' energy: -48.213 flat angles C4'-P-C4' energy: -51.864 flat angles P-C4'-P energy: -35.417 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: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -544.088871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.088871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.088871 (E_RNA) where: Base-Base interactions energy: -350.986 where: short stacking energy: -184.883 Base-Backbone interact. energy: 0.592 local terms energy: -193.694759 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -50.138 flat angles C4'-P-C4' energy: -46.955 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -30.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -436.565695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.565695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.565695 (E_RNA) where: Base-Base interactions energy: -246.735 where: short stacking energy: -125.512 Base-Backbone interact. energy: -2.088 local terms energy: -187.743465 where: bonds (distance) C4'-P energy: -43.905 bonds (distance) P-C4' energy: -50.130 flat angles C4'-P-C4' energy: -41.912 flat angles P-C4'-P energy: -32.944 tors. eta vs tors. theta energy: -18.852 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: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -315.555028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.555028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.555028 (E_RNA) where: Base-Base interactions energy: -160.179 where: short stacking energy: -110.122 Base-Backbone interact. energy: -1.523 local terms energy: -153.853698 where: bonds (distance) C4'-P energy: -46.005 bonds (distance) P-C4' energy: -43.082 flat angles C4'-P-C4' energy: -43.709 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: 2.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -249.654353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.654353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.654353 (E_RNA) where: Base-Base interactions energy: -89.401 where: short stacking energy: -77.255 Base-Backbone interact. energy: -2.043 local terms energy: -158.211104 where: bonds (distance) C4'-P energy: -41.422 bonds (distance) P-C4' energy: -50.309 flat angles C4'-P-C4' energy: -47.259 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: 2.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -272.101510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.101510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.101510 (E_RNA) where: Base-Base interactions energy: -118.727 where: short stacking energy: -76.868 Base-Backbone interact. energy: 1.581 local terms energy: -154.954749 where: bonds (distance) C4'-P energy: -49.649 bonds (distance) P-C4' energy: -44.400 flat angles C4'-P-C4' energy: -43.267 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: 7.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -250.100092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.100092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.100092 (E_RNA) where: Base-Base interactions energy: -97.964 where: short stacking energy: -76.834 Base-Backbone interact. energy: -2.221 local terms energy: -149.915316 where: bonds (distance) C4'-P energy: -40.102 bonds (distance) P-C4' energy: -41.370 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -31.434 tors. eta vs tors. theta energy: -3.029 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: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -804.034723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.034723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.034723 (E_RNA) where: Base-Base interactions energy: -552.236 where: short stacking energy: -240.672 Base-Backbone interact. energy: 2.018 local terms energy: -253.817303 where: bonds (distance) C4'-P energy: -46.510 bonds (distance) P-C4' energy: -53.474 flat angles C4'-P-C4' energy: -60.714 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -65.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -748.348368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.348368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.348368 (E_RNA) where: Base-Base interactions energy: -499.736 where: short stacking energy: -247.514 Base-Backbone interact. energy: 0.356 local terms energy: -248.968568 where: bonds (distance) C4'-P energy: -52.309 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -50.047 flat angles P-C4'-P energy: -35.523 tors. eta vs tors. theta energy: -62.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -744.652843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.652843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.652843 (E_RNA) where: Base-Base interactions energy: -489.629 where: short stacking energy: -207.347 Base-Backbone interact. energy: -1.309 local terms energy: -253.714941 where: bonds (distance) C4'-P energy: -51.747 bonds (distance) P-C4' energy: -50.976 flat angles C4'-P-C4' energy: -53.276 flat angles P-C4'-P energy: -38.003 tors. eta vs tors. theta energy: -59.713 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: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -657.809366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.809366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.809366 (E_RNA) where: Base-Base interactions energy: -426.909 where: short stacking energy: -202.295 Base-Backbone interact. energy: 1.648 local terms energy: -232.548419 where: bonds (distance) C4'-P energy: -48.201 bonds (distance) P-C4' energy: -46.589 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -34.575 tors. eta vs tors. theta energy: -54.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -544.877248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.877248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.877248 (E_RNA) where: Base-Base interactions energy: -332.707 where: short stacking energy: -178.243 Base-Backbone interact. energy: -0.818 local terms energy: -211.352795 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -50.782 flat angles P-C4'-P energy: -34.827 tors. eta vs tors. theta energy: -36.054 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: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -441.392304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.392304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.392304 (E_RNA) where: Base-Base interactions energy: -242.849 where: short stacking energy: -136.332 Base-Backbone interact. energy: -2.432 local terms energy: -196.110725 where: bonds (distance) C4'-P energy: -56.114 bonds (distance) P-C4' energy: -38.562 flat angles C4'-P-C4' energy: -46.143 flat angles P-C4'-P energy: -33.008 tors. eta vs tors. theta energy: -22.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -317.857856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.857856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.857856 (E_RNA) where: Base-Base interactions energy: -123.725 where: short stacking energy: -101.649 Base-Backbone interact. energy: -0.716 local terms energy: -193.416873 where: bonds (distance) C4'-P energy: -47.860 bonds (distance) P-C4' energy: -52.794 flat angles C4'-P-C4' energy: -41.897 flat angles P-C4'-P energy: -36.397 tors. eta vs tors. theta energy: -14.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -257.789521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.789521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.789521 (E_RNA) where: Base-Base interactions energy: -92.166 where: short stacking energy: -71.245 Base-Backbone interact. energy: -0.256 local terms energy: -165.367672 where: bonds (distance) C4'-P energy: -52.674 bonds (distance) P-C4' energy: -47.249 flat angles C4'-P-C4' energy: -40.361 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: 0.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -232.653644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.653644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.653644 (E_RNA) where: Base-Base interactions energy: -87.243 where: short stacking energy: -61.615 Base-Backbone interact. energy: -1.965 local terms energy: -143.445259 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -46.387 flat angles C4'-P-C4' energy: -40.046 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: 3.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -220.157985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.157985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.157985 (E_RNA) where: Base-Base interactions energy: -75.721 where: short stacking energy: -59.763 Base-Backbone interact. energy: 0.743 local terms energy: -145.179744 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -43.691 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: 3.259 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: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -816.248512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.248512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.248512 (E_RNA) where: Base-Base interactions energy: -562.150 where: short stacking energy: -247.608 Base-Backbone interact. energy: -3.576 local terms energy: -250.521928 where: bonds (distance) C4'-P energy: -50.382 bonds (distance) P-C4' energy: -50.522 flat angles C4'-P-C4' energy: -54.321 flat angles P-C4'-P energy: -30.580 tors. eta vs tors. theta energy: -64.718 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: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -750.032187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.032187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.032187 (E_RNA) where: Base-Base interactions energy: -496.471 where: short stacking energy: -227.660 Base-Backbone interact. energy: -0.736 local terms energy: -252.824953 where: bonds (distance) C4'-P energy: -50.700 bonds (distance) P-C4' energy: -47.050 flat angles C4'-P-C4' energy: -54.052 flat angles P-C4'-P energy: -37.516 tors. eta vs tors. theta energy: -63.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -738.449415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.449415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.449415 (E_RNA) where: Base-Base interactions energy: -492.604 where: short stacking energy: -220.972 Base-Backbone interact. energy: -2.506 local terms energy: -243.340115 where: bonds (distance) C4'-P energy: -47.072 bonds (distance) P-C4' energy: -47.524 flat angles C4'-P-C4' energy: -54.682 flat angles P-C4'-P energy: -37.547 tors. eta vs tors. theta energy: -56.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -649.967649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.967649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.967649 (E_RNA) where: Base-Base interactions energy: -412.451 where: short stacking energy: -181.311 Base-Backbone interact. energy: -1.569 local terms energy: -235.946875 where: bonds (distance) C4'-P energy: -45.021 bonds (distance) P-C4' energy: -50.394 flat angles C4'-P-C4' energy: -50.110 flat angles P-C4'-P energy: -37.310 tors. eta vs tors. theta energy: -53.113 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: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -550.343833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.343833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.343833 (E_RNA) where: Base-Base interactions energy: -342.920 where: short stacking energy: -167.109 Base-Backbone interact. energy: -1.132 local terms energy: -206.291469 where: bonds (distance) C4'-P energy: -40.309 bonds (distance) P-C4' energy: -53.416 flat angles C4'-P-C4' energy: -47.809 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -32.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -445.046237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.046237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.046237 (E_RNA) where: Base-Base interactions energy: -244.391 where: short stacking energy: -122.668 Base-Backbone interact. energy: -0.717 local terms energy: -199.937802 where: bonds (distance) C4'-P energy: -49.330 bonds (distance) P-C4' energy: -46.853 flat angles C4'-P-C4' energy: -49.150 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -25.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -334.633116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.633116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.633116 (E_RNA) where: Base-Base interactions energy: -149.520 where: short stacking energy: -135.943 Base-Backbone interact. energy: -0.510 local terms energy: -184.603118 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -47.317 flat angles C4'-P-C4' energy: -47.658 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -26.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -277.829466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.829466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.829466 (E_RNA) where: Base-Base interactions energy: -142.536 where: short stacking energy: -87.959 Base-Backbone interact. energy: -0.647 local terms energy: -134.645739 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: 0.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -240.701696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.701696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.701696 (E_RNA) where: Base-Base interactions energy: -109.014 where: short stacking energy: -68.705 Base-Backbone interact. energy: -0.230 local terms energy: -131.458311 where: bonds (distance) C4'-P energy: -41.622 bonds (distance) P-C4' energy: -39.166 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -21.167 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: 10, replica: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -258.982609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.982609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.982609 (E_RNA) where: Base-Base interactions energy: -96.694 where: short stacking energy: -75.581 Base-Backbone interact. energy: -0.534 local terms energy: -161.754789 where: bonds (distance) C4'-P energy: -45.693 bonds (distance) P-C4' energy: -53.141 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -31.602 tors. eta vs tors. theta energy: -4.554 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: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -782.069635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.069635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.069635 (E_RNA) where: Base-Base interactions energy: -517.626 where: short stacking energy: -241.005 Base-Backbone interact. energy: 0.372 local terms energy: -264.815331 where: bonds (distance) C4'-P energy: -50.641 bonds (distance) P-C4' energy: -58.019 flat angles C4'-P-C4' energy: -55.177 flat angles P-C4'-P energy: -31.061 tors. eta vs tors. theta energy: -69.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -771.487713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.487713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.487713 (E_RNA) where: Base-Base interactions energy: -527.894 where: short stacking energy: -235.746 Base-Backbone interact. energy: -2.241 local terms energy: -241.352766 where: bonds (distance) C4'-P energy: -41.086 bonds (distance) P-C4' energy: -49.987 flat angles C4'-P-C4' energy: -53.956 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -66.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -725.471640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.471640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.471640 (E_RNA) where: Base-Base interactions energy: -487.049 where: short stacking energy: -229.100 Base-Backbone interact. energy: -2.378 local terms energy: -236.045057 where: bonds (distance) C4'-P energy: -47.587 bonds (distance) P-C4' energy: -45.920 flat angles C4'-P-C4' energy: -51.596 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -61.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -690.317406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.317406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.317406 (E_RNA) where: Base-Base interactions energy: -463.462 where: short stacking energy: -211.844 Base-Backbone interact. energy: -1.177 local terms energy: -225.678753 where: bonds (distance) C4'-P energy: -48.394 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -54.163 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -52.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -514.552311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.552311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.552311 (E_RNA) where: Base-Base interactions energy: -323.270 where: short stacking energy: -160.669 Base-Backbone interact. energy: -0.720 local terms energy: -190.562184 where: bonds (distance) C4'-P energy: -45.610 bonds (distance) P-C4' energy: -41.471 flat angles C4'-P-C4' energy: -42.688 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -33.178 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: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -457.510962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.510962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.510962 (E_RNA) where: Base-Base interactions energy: -256.739 where: short stacking energy: -129.402 Base-Backbone interact. energy: -0.798 local terms energy: -199.974061 where: bonds (distance) C4'-P energy: -53.312 bonds (distance) P-C4' energy: -47.236 flat angles C4'-P-C4' energy: -41.156 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -29.301 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: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -303.398112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.398112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.398112 (E_RNA) where: Base-Base interactions energy: -140.062 where: short stacking energy: -105.901 Base-Backbone interact. energy: 0.121 local terms energy: -163.457272 where: bonds (distance) C4'-P energy: -42.671 bonds (distance) P-C4' energy: -47.110 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -32.379 tors. eta vs tors. theta energy: -8.744 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: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -288.938630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.938630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.938630 (E_RNA) where: Base-Base interactions energy: -115.821 where: short stacking energy: -102.026 Base-Backbone interact. energy: -0.004 local terms energy: -173.113310 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -50.257 flat angles C4'-P-C4' energy: -40.453 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -12.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -266.023774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.023774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.023774 (E_RNA) where: Base-Base interactions energy: -138.160 where: short stacking energy: -86.226 Base-Backbone interact. energy: 4.053 local terms energy: -131.916828 where: bonds (distance) C4'-P energy: -34.675 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -4.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -248.837930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.837930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.837930 (E_RNA) where: Base-Base interactions energy: -87.905 where: short stacking energy: -69.098 Base-Backbone interact. energy: -1.136 local terms energy: -159.796883 where: bonds (distance) C4'-P energy: -54.927 bonds (distance) P-C4' energy: -44.121 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -30.369 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: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -780.539765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.539765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.539765 (E_RNA) where: Base-Base interactions energy: -503.553 where: short stacking energy: -242.955 Base-Backbone interact. energy: -1.036 local terms energy: -275.951164 where: bonds (distance) C4'-P energy: -55.077 bonds (distance) P-C4' energy: -59.034 flat angles C4'-P-C4' energy: -58.345 flat angles P-C4'-P energy: -32.721 tors. eta vs tors. theta energy: -70.774 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: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -773.344438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.344438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.344438 (E_RNA) where: Base-Base interactions energy: -525.855 where: short stacking energy: -225.927 Base-Backbone interact. energy: -0.666 local terms energy: -246.822878 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -61.381 flat angles C4'-P-C4' energy: -55.163 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -61.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -756.498504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.498504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.498504 (E_RNA) where: Base-Base interactions energy: -508.452 where: short stacking energy: -218.483 Base-Backbone interact. energy: -2.074 local terms energy: -245.972345 where: bonds (distance) C4'-P energy: -47.589 bonds (distance) P-C4' energy: -57.803 flat angles C4'-P-C4' energy: -45.829 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: -61.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -692.097916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.097916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.097916 (E_RNA) where: Base-Base interactions energy: -452.477 where: short stacking energy: -199.182 Base-Backbone interact. energy: 1.284 local terms energy: -240.905548 where: bonds (distance) C4'-P energy: -48.754 bonds (distance) P-C4' energy: -46.574 flat angles C4'-P-C4' energy: -47.099 flat angles P-C4'-P energy: -42.763 tors. eta vs tors. theta energy: -55.715 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: 23 Temperature: 1.100000 Total energy: -564.206633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.206633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.206633 (E_RNA) where: Base-Base interactions energy: -341.271 where: short stacking energy: -181.686 Base-Backbone interact. energy: -0.053 local terms energy: -222.883073 where: bonds (distance) C4'-P energy: -51.363 bonds (distance) P-C4' energy: -45.618 flat angles C4'-P-C4' energy: -54.301 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -43.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -424.871665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.871665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.871665 (E_RNA) where: Base-Base interactions energy: -249.309 where: short stacking energy: -119.727 Base-Backbone interact. energy: 5.165 local terms energy: -180.728120 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -52.495 flat angles C4'-P-C4' energy: -47.037 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -9.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -369.029089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.029089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.029089 (E_RNA) where: Base-Base interactions energy: -172.580 where: short stacking energy: -103.401 Base-Backbone interact. energy: -3.121 local terms energy: -193.328416 where: bonds (distance) C4'-P energy: -46.042 bonds (distance) P-C4' energy: -52.994 flat angles C4'-P-C4' energy: -46.406 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -14.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -261.445117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.445117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.445117 (E_RNA) where: Base-Base interactions energy: -101.245 where: short stacking energy: -61.492 Base-Backbone interact. energy: -2.013 local terms energy: -158.186543 where: bonds (distance) C4'-P energy: -38.340 bonds (distance) P-C4' energy: -51.498 flat angles C4'-P-C4' energy: -47.142 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: 3.770 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: 23 Temperature: 1.300000 Total energy: -235.099289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.099289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.099289 (E_RNA) where: Base-Base interactions energy: -103.888 where: short stacking energy: -78.836 Base-Backbone interact. energy: -0.002 local terms energy: -131.208752 where: bonds (distance) C4'-P energy: -42.949 bonds (distance) P-C4' energy: -50.324 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: 7.907 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: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -222.281892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.281892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.281892 (E_RNA) where: Base-Base interactions energy: -79.710 where: short stacking energy: -63.568 Base-Backbone interact. energy: -0.315 local terms energy: -142.257331 where: bonds (distance) C4'-P energy: -37.188 bonds (distance) P-C4' energy: -46.703 flat angles C4'-P-C4' energy: -37.135 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: 5.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -789.887876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.887876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.887876 (E_RNA) where: Base-Base interactions energy: -524.950 where: short stacking energy: -250.538 Base-Backbone interact. energy: -0.008 local terms energy: -264.930161 where: bonds (distance) C4'-P energy: -45.952 bonds (distance) P-C4' energy: -57.281 flat angles C4'-P-C4' energy: -54.882 flat angles P-C4'-P energy: -36.264 tors. eta vs tors. theta energy: -70.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -785.807348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.807348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.807348 (E_RNA) where: Base-Base interactions energy: -550.739 where: short stacking energy: -228.466 Base-Backbone interact. energy: -0.987 local terms energy: -234.081480 where: bonds (distance) C4'-P energy: -45.105 bonds (distance) P-C4' energy: -45.442 flat angles C4'-P-C4' energy: -47.685 flat angles P-C4'-P energy: -33.730 tors. eta vs tors. theta energy: -62.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -761.908425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.908425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.908425 (E_RNA) where: Base-Base interactions energy: -517.037 where: short stacking energy: -227.365 Base-Backbone interact. energy: -1.835 local terms energy: -243.036377 where: bonds (distance) C4'-P energy: -41.888 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -52.947 flat angles P-C4'-P energy: -43.467 tors. eta vs tors. theta energy: -60.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -743.508316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.508316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.508316 (E_RNA) where: Base-Base interactions energy: -506.966 where: short stacking energy: -229.486 Base-Backbone interact. energy: -1.247 local terms energy: -235.295376 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -48.717 flat angles C4'-P-C4' energy: -52.887 flat angles P-C4'-P energy: -32.866 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: 24 Temperature: 1.100000 Total energy: -544.282356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.282356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.282356 (E_RNA) where: Base-Base interactions energy: -346.976 where: short stacking energy: -166.980 Base-Backbone interact. energy: 0.193 local terms energy: -197.498842 where: bonds (distance) C4'-P energy: -40.625 bonds (distance) P-C4' energy: -54.069 flat angles C4'-P-C4' energy: -47.015 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -423.482892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.482892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.482892 (E_RNA) where: Base-Base interactions energy: -238.255 where: short stacking energy: -136.952 Base-Backbone interact. energy: 0.609 local terms energy: -185.836811 where: bonds (distance) C4'-P energy: -33.257 bonds (distance) P-C4' energy: -54.079 flat angles C4'-P-C4' energy: -47.576 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -17.741 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: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -363.067513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.067513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.067513 (E_RNA) where: Base-Base interactions energy: -183.964 where: short stacking energy: -136.737 Base-Backbone interact. energy: -1.568 local terms energy: -177.534892 where: bonds (distance) C4'-P energy: -38.868 bonds (distance) P-C4' energy: -50.914 flat angles C4'-P-C4' energy: -41.325 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -19.314 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: 24 Temperature: 1.250000 Total energy: -324.563333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.563333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.563333 (E_RNA) where: Base-Base interactions energy: -161.347 where: short stacking energy: -77.075 Base-Backbone interact. energy: -1.281 local terms energy: -161.935268 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -39.792 flat angles C4'-P-C4' energy: -47.311 flat angles P-C4'-P energy: -40.286 tors. eta vs tors. theta energy: -2.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -312.634695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.634695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.634695 (E_RNA) where: Base-Base interactions energy: -151.272 where: short stacking energy: -100.319 Base-Backbone interact. energy: 0.136 local terms energy: -161.498011 where: bonds (distance) C4'-P energy: -39.345 bonds (distance) P-C4' energy: -49.916 flat angles C4'-P-C4' energy: -39.131 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -8.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -217.700114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.700114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.700114 (E_RNA) where: Base-Base interactions energy: -70.395 where: short stacking energy: -63.149 Base-Backbone interact. energy: 0.448 local terms energy: -147.753403 where: bonds (distance) C4'-P energy: -40.252 bonds (distance) P-C4' energy: -52.015 flat angles C4'-P-C4' energy: -43.711 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: 8.635 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: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -776.733840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.733840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.733840 (E_RNA) where: Base-Base interactions energy: -510.577 where: short stacking energy: -255.413 Base-Backbone interact. energy: -1.543 local terms energy: -264.613866 where: bonds (distance) C4'-P energy: -50.554 bonds (distance) P-C4' energy: -50.242 flat angles C4'-P-C4' energy: -53.790 flat angles P-C4'-P energy: -31.059 tors. eta vs tors. theta energy: -78.969 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: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -786.990185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.990185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.990185 (E_RNA) where: Base-Base interactions energy: -527.694 where: short stacking energy: -238.333 Base-Backbone interact. energy: -4.532 local terms energy: -254.763965 where: bonds (distance) C4'-P energy: -54.625 bonds (distance) P-C4' energy: -50.895 flat angles C4'-P-C4' energy: -51.035 flat angles P-C4'-P energy: -35.740 tors. eta vs tors. theta energy: -62.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -754.635169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.635169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.635169 (E_RNA) where: Base-Base interactions energy: -511.816 where: short stacking energy: -233.971 Base-Backbone interact. energy: -1.191 local terms energy: -241.628008 where: bonds (distance) C4'-P energy: -46.798 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -49.749 flat angles P-C4'-P energy: -41.900 tors. eta vs tors. theta energy: -55.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -713.790612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.790612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.790612 (E_RNA) where: Base-Base interactions energy: -472.828 where: short stacking energy: -219.160 Base-Backbone interact. energy: -0.386 local terms energy: -240.576212 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -51.795 flat angles C4'-P-C4' energy: -48.925 flat angles P-C4'-P energy: -43.216 tors. eta vs tors. theta energy: -56.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -523.522573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.522573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.522573 (E_RNA) where: Base-Base interactions energy: -323.045 where: short stacking energy: -149.366 Base-Backbone interact. energy: -1.060 local terms energy: -199.418276 where: bonds (distance) C4'-P energy: -50.272 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -53.415 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -23.765 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: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -475.834884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.834884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.834884 (E_RNA) where: Base-Base interactions energy: -266.777 where: short stacking energy: -159.693 Base-Backbone interact. energy: -0.119 local terms energy: -208.938855 where: bonds (distance) C4'-P energy: -41.299 bonds (distance) P-C4' energy: -50.026 flat angles C4'-P-C4' energy: -53.478 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -35.737 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: 7, replica: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -352.865460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.865460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.865460 (E_RNA) where: Base-Base interactions energy: -184.777 where: short stacking energy: -106.354 Base-Backbone interact. energy: -1.166 local terms energy: -166.922581 where: bonds (distance) C4'-P energy: -51.720 bonds (distance) P-C4' energy: -45.865 flat angles C4'-P-C4' energy: -41.541 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -5.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -298.353418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.353418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.353418 (E_RNA) where: Base-Base interactions energy: -149.210 where: short stacking energy: -83.081 Base-Backbone interact. energy: 1.235 local terms energy: -150.378293 where: bonds (distance) C4'-P energy: -45.687 bonds (distance) P-C4' energy: -46.365 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -3.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -323.476916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.476916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.476916 (E_RNA) where: Base-Base interactions energy: -154.453 where: short stacking energy: -84.286 Base-Backbone interact. energy: -0.699 local terms energy: -168.324280 where: bonds (distance) C4'-P energy: -39.463 bonds (distance) P-C4' energy: -54.202 flat angles C4'-P-C4' energy: -45.848 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -7.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -237.389851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.389851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.389851 (E_RNA) where: Base-Base interactions energy: -84.980 where: short stacking energy: -69.110 Base-Backbone interact. energy: -0.487 local terms energy: -151.922402 where: bonds (distance) C4'-P energy: -48.252 bonds (distance) P-C4' energy: -43.841 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -1.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -794.051075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.051075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.051075 (E_RNA) where: Base-Base interactions energy: -521.400 where: short stacking energy: -266.032 Base-Backbone interact. energy: -0.775 local terms energy: -271.876907 where: bonds (distance) C4'-P energy: -51.457 bonds (distance) P-C4' energy: -55.515 flat angles C4'-P-C4' energy: -57.298 flat angles P-C4'-P energy: -31.710 tors. eta vs tors. theta energy: -75.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -789.161341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.161341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.161341 (E_RNA) where: Base-Base interactions energy: -525.473 where: short stacking energy: -246.011 Base-Backbone interact. energy: -1.537 local terms energy: -262.151729 where: bonds (distance) C4'-P energy: -51.194 bonds (distance) P-C4' energy: -54.542 flat angles C4'-P-C4' energy: -51.448 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -72.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -758.089804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.089804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.089804 (E_RNA) where: Base-Base interactions energy: -513.614 where: short stacking energy: -214.255 Base-Backbone interact. energy: -3.391 local terms energy: -241.085070 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -54.476 flat angles C4'-P-C4' energy: -55.767 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -57.715 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: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -738.113459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.113459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.113459 (E_RNA) where: Base-Base interactions energy: -506.384 where: short stacking energy: -205.684 Base-Backbone interact. energy: -1.070 local terms energy: -230.658820 where: bonds (distance) C4'-P energy: -46.944 bonds (distance) P-C4' energy: -50.405 flat angles C4'-P-C4' energy: -45.513 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -54.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -546.264543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.264543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.264543 (E_RNA) where: Base-Base interactions energy: -336.962 where: short stacking energy: -164.258 Base-Backbone interact. energy: -0.683 local terms energy: -208.619868 where: bonds (distance) C4'-P energy: -44.258 bonds (distance) P-C4' energy: -49.863 flat angles C4'-P-C4' energy: -51.260 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -432.294876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.294876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.294876 (E_RNA) where: Base-Base interactions energy: -243.208 where: short stacking energy: -149.626 Base-Backbone interact. energy: -0.751 local terms energy: -188.335987 where: bonds (distance) C4'-P energy: -35.747 bonds (distance) P-C4' energy: -53.199 flat angles C4'-P-C4' energy: -53.498 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -24.063 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: 2 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -414.649109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.649109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.649109 (E_RNA) where: Base-Base interactions energy: -224.468 where: short stacking energy: -120.966 Base-Backbone interact. energy: -0.794 local terms energy: -189.386561 where: bonds (distance) C4'-P energy: -44.679 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -45.127 flat angles P-C4'-P energy: -43.290 tors. eta vs tors. theta energy: -12.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -354.311990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.311990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.311990 (E_RNA) where: Base-Base interactions energy: -184.061 where: short stacking energy: -123.686 Base-Backbone interact. energy: -2.571 local terms energy: -167.679799 where: bonds (distance) C4'-P energy: -43.112 bonds (distance) P-C4' energy: -50.724 flat angles C4'-P-C4' energy: -43.933 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -14.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -328.856686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.856686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.856686 (E_RNA) where: Base-Base interactions energy: -174.822 where: short stacking energy: -83.059 Base-Backbone interact. energy: -1.969 local terms energy: -152.065790 where: bonds (distance) C4'-P energy: -42.956 bonds (distance) P-C4' energy: -39.326 flat angles C4'-P-C4' energy: -43.429 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -2.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -231.017580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.017580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.017580 (E_RNA) where: Base-Base interactions energy: -91.462 where: short stacking energy: -89.318 Base-Backbone interact. energy: -1.262 local terms energy: -138.293312 where: bonds (distance) C4'-P energy: -45.776 bonds (distance) P-C4' energy: -42.380 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -0.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -783.370017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.370017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.370017 (E_RNA) where: Base-Base interactions energy: -500.806 where: short stacking energy: -252.426 Base-Backbone interact. energy: -1.573 local terms energy: -280.991085 where: bonds (distance) C4'-P energy: -48.969 bonds (distance) P-C4' energy: -58.069 flat angles C4'-P-C4' energy: -55.938 flat angles P-C4'-P energy: -36.957 tors. eta vs tors. theta energy: -81.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -785.116855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.116855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.116855 (E_RNA) where: Base-Base interactions energy: -545.697 where: short stacking energy: -232.323 Base-Backbone interact. energy: -0.150 local terms energy: -239.269292 where: bonds (distance) C4'-P energy: -48.553 bonds (distance) P-C4' energy: -49.720 flat angles C4'-P-C4' energy: -51.965 flat angles P-C4'-P energy: -31.281 tors. eta vs tors. theta energy: -57.751 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: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -757.957671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.957671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.957671 (E_RNA) where: Base-Base interactions energy: -500.080 where: short stacking energy: -203.379 Base-Backbone interact. energy: 2.030 local terms energy: -259.907753 where: bonds (distance) C4'-P energy: -47.330 bonds (distance) P-C4' energy: -52.675 flat angles C4'-P-C4' energy: -59.686 flat angles P-C4'-P energy: -40.396 tors. eta vs tors. theta energy: -59.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -723.182489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.182489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.182489 (E_RNA) where: Base-Base interactions energy: -480.248 where: short stacking energy: -210.787 Base-Backbone interact. energy: -1.175 local terms energy: -241.759558 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -53.495 flat angles C4'-P-C4' energy: -58.809 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -55.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -547.849956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.849956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.849956 (E_RNA) where: Base-Base interactions energy: -330.843 where: short stacking energy: -165.844 Base-Backbone interact. energy: -1.603 local terms energy: -215.404148 where: bonds (distance) C4'-P energy: -37.549 bonds (distance) P-C4' energy: -59.731 flat angles C4'-P-C4' energy: -48.568 flat angles P-C4'-P energy: -33.594 tors. eta vs tors. theta energy: -35.962 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: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -478.163700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.163700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.163700 (E_RNA) where: Base-Base interactions energy: -269.680 where: short stacking energy: -139.610 Base-Backbone interact. energy: 2.832 local terms energy: -211.315000 where: bonds (distance) C4'-P energy: -53.300 bonds (distance) P-C4' energy: -58.433 flat angles C4'-P-C4' energy: -43.693 flat angles P-C4'-P energy: -33.738 tors. eta vs tors. theta energy: -22.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -412.707603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.707603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.707603 (E_RNA) where: Base-Base interactions energy: -229.467 where: short stacking energy: -130.497 Base-Backbone interact. energy: 1.424 local terms energy: -184.664573 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -48.311 flat angles C4'-P-C4' energy: -46.114 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -15.305 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: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -325.213476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.213476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.213476 (E_RNA) where: Base-Base interactions energy: -174.867 where: short stacking energy: -109.193 Base-Backbone interact. energy: 3.317 local terms energy: -153.664189 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -43.100 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -12.951 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: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -306.876590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.876590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.876590 (E_RNA) where: Base-Base interactions energy: -143.863 where: short stacking energy: -99.815 Base-Backbone interact. energy: -1.336 local terms energy: -161.677243 where: bonds (distance) C4'-P energy: -54.577 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -3.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -236.723335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.723335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.723335 (E_RNA) where: Base-Base interactions energy: -85.826 where: short stacking energy: -84.080 Base-Backbone interact. energy: -0.275 local terms energy: -150.621923 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -53.206 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -3.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -801.090399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.090399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.090399 (E_RNA) where: Base-Base interactions energy: -542.340 where: short stacking energy: -236.924 Base-Backbone interact. energy: -0.838 local terms energy: -257.912762 where: bonds (distance) C4'-P energy: -48.517 bonds (distance) P-C4' energy: -55.400 flat angles C4'-P-C4' energy: -52.550 flat angles P-C4'-P energy: -38.591 tors. eta vs tors. theta energy: -62.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -753.669160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.669160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.669160 (E_RNA) where: Base-Base interactions energy: -499.021 where: short stacking energy: -233.019 Base-Backbone interact. energy: -1.293 local terms energy: -253.354951 where: bonds (distance) C4'-P energy: -50.031 bonds (distance) P-C4' energy: -49.898 flat angles C4'-P-C4' energy: -57.304 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -65.216 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: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -763.216706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.216706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.216706 (E_RNA) where: Base-Base interactions energy: -515.200 where: short stacking energy: -208.336 Base-Backbone interact. energy: -2.259 local terms energy: -245.757662 where: bonds (distance) C4'-P energy: -50.351 bonds (distance) P-C4' energy: -51.633 flat angles C4'-P-C4' energy: -49.962 flat angles P-C4'-P energy: -32.261 tors. eta vs tors. theta energy: -61.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -683.565522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.565522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.565522 (E_RNA) where: Base-Base interactions energy: -459.081 where: short stacking energy: -206.430 Base-Backbone interact. energy: 0.267 local terms energy: -224.750789 where: bonds (distance) C4'-P energy: -51.588 bonds (distance) P-C4' energy: -44.564 flat angles C4'-P-C4' energy: -51.144 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -542.504689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.504689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.504689 (E_RNA) where: Base-Base interactions energy: -336.257 where: short stacking energy: -155.345 Base-Backbone interact. energy: -0.115 local terms energy: -206.132872 where: bonds (distance) C4'-P energy: -51.873 bonds (distance) P-C4' energy: -40.851 flat angles C4'-P-C4' energy: -50.103 flat angles P-C4'-P energy: -32.487 tors. eta vs tors. theta energy: -30.819 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: 6, replica: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -464.088971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.088971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.088971 (E_RNA) where: Base-Base interactions energy: -286.644 where: short stacking energy: -136.433 Base-Backbone interact. energy: -0.152 local terms energy: -177.292446 where: bonds (distance) C4'-P energy: -46.286 bonds (distance) P-C4' energy: -41.055 flat angles C4'-P-C4' energy: -41.034 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -22.377 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: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -451.637353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.637353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.637353 (E_RNA) where: Base-Base interactions energy: -247.798 where: short stacking energy: -150.102 Base-Backbone interact. energy: 0.475 local terms energy: -204.314885 where: bonds (distance) C4'-P energy: -51.895 bonds (distance) P-C4' energy: -40.648 flat angles C4'-P-C4' energy: -46.121 flat angles P-C4'-P energy: -39.341 tors. eta vs tors. theta energy: -26.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -303.644864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.644864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.644864 (E_RNA) where: Base-Base interactions energy: -144.980 where: short stacking energy: -67.931 Base-Backbone interact. energy: 0.670 local terms energy: -159.334738 where: bonds (distance) C4'-P energy: -44.749 bonds (distance) P-C4' energy: -43.653 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -9.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -310.691306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.691306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.691306 (E_RNA) where: Base-Base interactions energy: -128.371 where: short stacking energy: -101.772 Base-Backbone interact. energy: -0.684 local terms energy: -181.636948 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -45.429 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -18.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -217.426136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.426136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.426136 (E_RNA) where: Base-Base interactions energy: -90.514 where: short stacking energy: -72.226 Base-Backbone interact. energy: -1.873 local terms energy: -125.039612 where: bonds (distance) C4'-P energy: -41.368 bonds (distance) P-C4' energy: -53.103 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: 11.382 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: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -791.767659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.767659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.767659 (E_RNA) where: Base-Base interactions energy: -546.569 where: short stacking energy: -246.041 Base-Backbone interact. energy: 1.566 local terms energy: -246.764166 where: bonds (distance) C4'-P energy: -48.604 bonds (distance) P-C4' energy: -48.031 flat angles C4'-P-C4' energy: -56.745 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -64.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -753.637943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.637943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.637943 (E_RNA) where: Base-Base interactions energy: -528.243 where: short stacking energy: -223.771 Base-Backbone interact. energy: 5.170 local terms energy: -230.565095 where: bonds (distance) C4'-P energy: -36.817 bonds (distance) P-C4' energy: -41.933 flat angles C4'-P-C4' energy: -56.439 flat angles P-C4'-P energy: -36.380 tors. eta vs tors. theta energy: -58.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -727.814319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.814319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.814319 (E_RNA) where: Base-Base interactions energy: -468.805 where: short stacking energy: -237.353 Base-Backbone interact. energy: -1.434 local terms energy: -257.575536 where: bonds (distance) C4'-P energy: -43.141 bonds (distance) P-C4' energy: -52.368 flat angles C4'-P-C4' energy: -55.945 flat angles P-C4'-P energy: -38.005 tors. eta vs tors. theta energy: -68.116 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: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -715.418166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.418166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.418166 (E_RNA) where: Base-Base interactions energy: -470.323 where: short stacking energy: -232.753 Base-Backbone interact. energy: -1.835 local terms energy: -243.260224 where: bonds (distance) C4'-P energy: -41.435 bonds (distance) P-C4' energy: -53.816 flat angles C4'-P-C4' energy: -52.788 flat angles P-C4'-P energy: -33.659 tors. eta vs tors. theta energy: -61.562 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: 29 Temperature: 1.100000 Total energy: -633.111272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.111272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.111272 (E_RNA) where: Base-Base interactions energy: -439.219 where: short stacking energy: -174.240 Base-Backbone interact. energy: -1.022 local terms energy: -192.870412 where: bonds (distance) C4'-P energy: -44.325 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -39.793 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -456.569530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.569530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.569530 (E_RNA) where: Base-Base interactions energy: -248.020 where: short stacking energy: -146.925 Base-Backbone interact. energy: -1.323 local terms energy: -207.227194 where: bonds (distance) C4'-P energy: -49.317 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -48.361 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -33.988 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: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -443.820162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.820162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.820162 (E_RNA) where: Base-Base interactions energy: -255.929 where: short stacking energy: -137.519 Base-Backbone interact. energy: -1.012 local terms energy: -186.878603 where: bonds (distance) C4'-P energy: -48.670 bonds (distance) P-C4' energy: -54.746 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -21.062 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: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -309.665322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.665322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.665322 (E_RNA) where: Base-Base interactions energy: -141.343 where: short stacking energy: -94.448 Base-Backbone interact. energy: -1.262 local terms energy: -167.060135 where: bonds (distance) C4'-P energy: -46.805 bonds (distance) P-C4' energy: -47.494 flat angles C4'-P-C4' energy: -44.644 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -0.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -364.324700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.324700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.324700 (E_RNA) where: Base-Base interactions energy: -188.507 where: short stacking energy: -93.376 Base-Backbone interact. energy: -2.902 local terms energy: -172.915707 where: bonds (distance) C4'-P energy: -48.492 bonds (distance) P-C4' energy: -46.716 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -8.543 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: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -231.641329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.641329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.641329 (E_RNA) where: Base-Base interactions energy: -76.224 where: short stacking energy: -68.682 Base-Backbone interact. energy: 2.314 local terms energy: -157.730962 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -52.503 flat angles C4'-P-C4' energy: -42.015 flat angles P-C4'-P energy: -17.869 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: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -812.291681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.291681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.291681 (E_RNA) where: Base-Base interactions energy: -556.127 where: short stacking energy: -264.093 Base-Backbone interact. energy: -1.320 local terms energy: -254.844400 where: bonds (distance) C4'-P energy: -50.727 bonds (distance) P-C4' energy: -48.947 flat angles C4'-P-C4' energy: -56.554 flat angles P-C4'-P energy: -31.505 tors. eta vs tors. theta energy: -67.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -783.911424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.911424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.911424 (E_RNA) where: Base-Base interactions energy: -536.353 where: short stacking energy: -223.122 Base-Backbone interact. energy: -0.656 local terms energy: -246.902388 where: bonds (distance) C4'-P energy: -51.626 bonds (distance) P-C4' energy: -48.689 flat angles C4'-P-C4' energy: -54.773 flat angles P-C4'-P energy: -37.673 tors. eta vs tors. theta energy: -54.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -731.049321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.049321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.049321 (E_RNA) where: Base-Base interactions energy: -482.377 where: short stacking energy: -219.382 Base-Backbone interact. energy: 1.098 local terms energy: -249.770353 where: bonds (distance) C4'-P energy: -49.471 bonds (distance) P-C4' energy: -47.731 flat angles C4'-P-C4' energy: -56.037 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -63.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -731.972483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.972483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.972483 (E_RNA) where: Base-Base interactions energy: -508.799 where: short stacking energy: -222.438 Base-Backbone interact. energy: 0.020 local terms energy: -223.193193 where: bonds (distance) C4'-P energy: -39.248 bonds (distance) P-C4' energy: -53.985 flat angles C4'-P-C4' energy: -49.684 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -52.419 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: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -663.330305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.330305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.330305 (E_RNA) where: Base-Base interactions energy: -437.489 where: short stacking energy: -182.820 Base-Backbone interact. energy: -0.906 local terms energy: -224.935384 where: bonds (distance) C4'-P energy: -53.177 bonds (distance) P-C4' energy: -55.420 flat angles C4'-P-C4' energy: -52.197 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -42.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -519.704263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.704263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.704263 (E_RNA) where: Base-Base interactions energy: -316.447 where: short stacking energy: -187.620 Base-Backbone interact. energy: 2.867 local terms energy: -206.124379 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -43.597 flat angles C4'-P-C4' energy: -52.123 flat angles P-C4'-P energy: -25.219 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: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -465.026479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.026479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.026479 (E_RNA) where: Base-Base interactions energy: -282.697 where: short stacking energy: -143.890 Base-Backbone interact. energy: -0.405 local terms energy: -181.924345 where: bonds (distance) C4'-P energy: -47.286 bonds (distance) P-C4' energy: -38.932 flat angles C4'-P-C4' energy: -40.951 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -23.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -351.709195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.709195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.709195 (E_RNA) where: Base-Base interactions energy: -173.817 where: short stacking energy: -109.572 Base-Backbone interact. energy: 1.720 local terms energy: -179.612149 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -54.045 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -15.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -365.385876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.385876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.385876 (E_RNA) where: Base-Base interactions energy: -203.949 where: short stacking energy: -95.668 Base-Backbone interact. energy: -0.919 local terms energy: -160.517713 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -42.861 flat angles C4'-P-C4' energy: -54.092 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -2.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -251.179251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.179251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.179251 (E_RNA) where: Base-Base interactions energy: -94.897 where: short stacking energy: -82.962 Base-Backbone interact. energy: -0.586 local terms energy: -155.696056 where: bonds (distance) C4'-P energy: -43.462 bonds (distance) P-C4' energy: -46.552 flat angles C4'-P-C4' energy: -43.419 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: 0.193 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: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -803.816213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.816213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.816213 (E_RNA) where: Base-Base interactions energy: -548.023 where: short stacking energy: -250.402 Base-Backbone interact. energy: -0.436 local terms energy: -255.357055 where: bonds (distance) C4'-P energy: -51.783 bonds (distance) P-C4' energy: -51.887 flat angles C4'-P-C4' energy: -58.383 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -65.142 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: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -790.724190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.724190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.724190 (E_RNA) where: Base-Base interactions energy: -540.191 where: short stacking energy: -220.833 Base-Backbone interact. energy: -2.015 local terms energy: -248.518310 where: bonds (distance) C4'-P energy: -52.066 bonds (distance) P-C4' energy: -43.870 flat angles C4'-P-C4' energy: -59.019 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -58.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -753.989951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.989951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.989951 (E_RNA) where: Base-Base interactions energy: -494.095 where: short stacking energy: -227.611 Base-Backbone interact. energy: -0.983 local terms energy: -258.912194 where: bonds (distance) C4'-P energy: -50.238 bonds (distance) P-C4' energy: -50.905 flat angles C4'-P-C4' energy: -59.421 flat angles P-C4'-P energy: -33.626 tors. eta vs tors. theta energy: -64.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -732.211357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.211357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.211357 (E_RNA) where: Base-Base interactions energy: -474.940 where: short stacking energy: -221.205 Base-Backbone interact. energy: -2.335 local terms energy: -254.936107 where: bonds (distance) C4'-P energy: -47.979 bonds (distance) P-C4' energy: -49.731 flat angles C4'-P-C4' energy: -58.111 flat angles P-C4'-P energy: -36.879 tors. eta vs tors. theta energy: -62.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -669.528212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.528212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.528212 (E_RNA) where: Base-Base interactions energy: -426.027 where: short stacking energy: -196.752 Base-Backbone interact. energy: 0.701 local terms energy: -244.202444 where: bonds (distance) C4'-P energy: -48.828 bonds (distance) P-C4' energy: -48.036 flat angles C4'-P-C4' energy: -58.445 flat angles P-C4'-P energy: -34.814 tors. eta vs tors. theta energy: -54.079 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: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -492.019617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.019617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.019617 (E_RNA) where: Base-Base interactions energy: -295.936 where: short stacking energy: -154.959 Base-Backbone interact. energy: 0.797 local terms energy: -196.879905 where: bonds (distance) C4'-P energy: -32.670 bonds (distance) P-C4' energy: -54.267 flat angles C4'-P-C4' energy: -48.373 flat angles P-C4'-P energy: -29.425 tors. eta vs tors. theta energy: -32.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -472.356029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.356029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.356029 (E_RNA) where: Base-Base interactions energy: -275.049 where: short stacking energy: -138.227 Base-Backbone interact. energy: 0.002 local terms energy: -197.308610 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -50.803 flat angles C4'-P-C4' energy: -39.698 flat angles P-C4'-P energy: -30.595 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -381.812928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.812928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.812928 (E_RNA) where: Base-Base interactions energy: -218.144 where: short stacking energy: -104.639 Base-Backbone interact. energy: -1.222 local terms energy: -162.446810 where: bonds (distance) C4'-P energy: -47.350 bonds (distance) P-C4' energy: -44.454 flat angles C4'-P-C4' energy: -39.191 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -10.402 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: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -313.129130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.129130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.129130 (E_RNA) where: Base-Base interactions energy: -158.665 where: short stacking energy: -92.483 Base-Backbone interact. energy: -0.649 local terms energy: -153.814831 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -35.547 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -34.613 tors. eta vs tors. theta energy: -10.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -236.001319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.001319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.001319 (E_RNA) where: Base-Base interactions energy: -111.929 where: short stacking energy: -70.419 Base-Backbone interact. energy: -1.124 local terms energy: -122.948838 where: bonds (distance) C4'-P energy: -45.302 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: 9.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -803.195662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.195662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.195662 (E_RNA) where: Base-Base interactions energy: -540.184 where: short stacking energy: -245.457 Base-Backbone interact. energy: -2.277 local terms energy: -260.734170 where: bonds (distance) C4'-P energy: -49.667 bonds (distance) P-C4' energy: -44.851 flat angles C4'-P-C4' energy: -57.591 flat angles P-C4'-P energy: -38.546 tors. eta vs tors. theta energy: -70.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -783.358737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.358737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.358737 (E_RNA) where: Base-Base interactions energy: -536.627 where: short stacking energy: -214.061 Base-Backbone interact. energy: -2.285 local terms energy: -244.446697 where: bonds (distance) C4'-P energy: -40.498 bonds (distance) P-C4' energy: -57.688 flat angles C4'-P-C4' energy: -56.403 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -55.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -758.697786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.697786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.697786 (E_RNA) where: Base-Base interactions energy: -502.701 where: short stacking energy: -217.419 Base-Backbone interact. energy: 0.885 local terms energy: -256.880997 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -53.424 flat angles C4'-P-C4' energy: -62.916 flat angles P-C4'-P energy: -30.849 tors. eta vs tors. theta energy: -67.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -733.657338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.657338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.657338 (E_RNA) where: Base-Base interactions energy: -500.628 where: short stacking energy: -241.824 Base-Backbone interact. energy: -0.337 local terms energy: -232.692705 where: bonds (distance) C4'-P energy: -50.036 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -48.532 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -62.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -640.414475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.414475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.414475 (E_RNA) where: Base-Base interactions energy: -419.626 where: short stacking energy: -188.810 Base-Backbone interact. energy: -1.847 local terms energy: -218.941357 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -55.867 flat angles C4'-P-C4' energy: -56.949 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -39.075 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: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -539.769014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.769014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.769014 (E_RNA) where: Base-Base interactions energy: -357.161 where: short stacking energy: -170.794 Base-Backbone interact. energy: -0.832 local terms energy: -181.775758 where: bonds (distance) C4'-P energy: -40.160 bonds (distance) P-C4' energy: -45.525 flat angles C4'-P-C4' energy: -40.742 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -28.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -454.694793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.694793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.694793 (E_RNA) where: Base-Base interactions energy: -281.525 where: short stacking energy: -145.699 Base-Backbone interact. energy: -1.392 local terms energy: -171.778118 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -38.988 flat angles C4'-P-C4' energy: -43.777 flat angles P-C4'-P energy: -28.777 tors. eta vs tors. theta energy: -22.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -393.916199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.916199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.916199 (E_RNA) where: Base-Base interactions energy: -236.249 where: short stacking energy: -111.291 Base-Backbone interact. energy: -0.762 local terms energy: -156.905514 where: bonds (distance) C4'-P energy: -33.707 bonds (distance) P-C4' energy: -47.582 flat angles C4'-P-C4' energy: -41.164 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -4.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -306.147459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.147459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.147459 (E_RNA) where: Base-Base interactions energy: -154.485 where: short stacking energy: -83.902 Base-Backbone interact. energy: 0.705 local terms energy: -152.367123 where: bonds (distance) C4'-P energy: -35.728 bonds (distance) P-C4' energy: -48.539 flat angles C4'-P-C4' energy: -48.377 flat angles P-C4'-P energy: -25.089 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: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -229.758345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.758345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.758345 (E_RNA) where: Base-Base interactions energy: -101.253 where: short stacking energy: -77.736 Base-Backbone interact. energy: -0.999 local terms energy: -127.506263 where: bonds (distance) C4'-P energy: -34.031 bonds (distance) P-C4' energy: -47.879 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: 0.194 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: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -812.950707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.950707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.950707 (E_RNA) where: Base-Base interactions energy: -547.115 where: short stacking energy: -247.230 Base-Backbone interact. energy: -1.101 local terms energy: -264.734992 where: bonds (distance) C4'-P energy: -49.338 bonds (distance) P-C4' energy: -56.008 flat angles C4'-P-C4' energy: -57.591 flat angles P-C4'-P energy: -38.879 tors. eta vs tors. theta energy: -62.919 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: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -803.975342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.975342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.975342 (E_RNA) where: Base-Base interactions energy: -549.798 where: short stacking energy: -236.858 Base-Backbone interact. energy: -3.753 local terms energy: -250.424445 where: bonds (distance) C4'-P energy: -47.929 bonds (distance) P-C4' energy: -48.825 flat angles C4'-P-C4' energy: -47.594 flat angles P-C4'-P energy: -41.944 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: 3, replica: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -750.027857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.027857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.027857 (E_RNA) where: Base-Base interactions energy: -528.760 where: short stacking energy: -225.447 Base-Backbone interact. energy: 2.435 local terms energy: -223.702752 where: bonds (distance) C4'-P energy: -42.468 bonds (distance) P-C4' energy: -45.570 flat angles C4'-P-C4' energy: -48.521 flat angles P-C4'-P energy: -36.267 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -767.056280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.056280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.056280 (E_RNA) where: Base-Base interactions energy: -523.536 where: short stacking energy: -242.199 Base-Backbone interact. energy: -1.276 local terms energy: -242.244097 where: bonds (distance) C4'-P energy: -40.239 bonds (distance) P-C4' energy: -46.729 flat angles C4'-P-C4' energy: -55.671 flat angles P-C4'-P energy: -33.578 tors. eta vs tors. theta energy: -66.028 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: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -609.038569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.038569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.038569 (E_RNA) where: Base-Base interactions energy: -389.294 where: short stacking energy: -176.511 Base-Backbone interact. energy: -1.594 local terms energy: -218.150882 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -48.381 flat angles C4'-P-C4' energy: -51.358 flat angles P-C4'-P energy: -41.262 tors. eta vs tors. theta energy: -38.344 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: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -518.545999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.545999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.545999 (E_RNA) where: Base-Base interactions energy: -315.697 where: short stacking energy: -147.718 Base-Backbone interact. energy: -2.159 local terms energy: -200.689380 where: bonds (distance) C4'-P energy: -43.221 bonds (distance) P-C4' energy: -50.601 flat angles C4'-P-C4' energy: -48.551 flat angles P-C4'-P energy: -34.391 tors. eta vs tors. theta energy: -23.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -476.732318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.732318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.732318 (E_RNA) where: Base-Base interactions energy: -284.420 where: short stacking energy: -139.366 Base-Backbone interact. energy: 0.225 local terms energy: -192.537539 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -47.868 flat angles P-C4'-P energy: -34.532 tors. eta vs tors. theta energy: -25.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -376.861097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.861097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.861097 (E_RNA) where: Base-Base interactions energy: -222.498 where: short stacking energy: -119.102 Base-Backbone interact. energy: 1.904 local terms energy: -156.266644 where: bonds (distance) C4'-P energy: -40.714 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -7.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -284.617662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.617662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.617662 (E_RNA) where: Base-Base interactions energy: -133.720 where: short stacking energy: -96.327 Base-Backbone interact. energy: -0.935 local terms energy: -149.962635 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -45.205 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -3.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -204.309436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.309436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.309436 (E_RNA) where: Base-Base interactions energy: -92.990 where: short stacking energy: -70.759 Base-Backbone interact. energy: 0.467 local terms energy: -111.786295 where: bonds (distance) C4'-P energy: -39.420 bonds (distance) P-C4' energy: -38.982 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -3.172 tors. eta vs tors. theta energy: 6.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -811.127275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.127275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.127275 (E_RNA) where: Base-Base interactions energy: -545.472 where: short stacking energy: -236.297 Base-Backbone interact. energy: -1.550 local terms energy: -264.104996 where: bonds (distance) C4'-P energy: -51.168 bonds (distance) P-C4' energy: -53.795 flat angles C4'-P-C4' energy: -56.242 flat angles P-C4'-P energy: -35.354 tors. eta vs tors. theta energy: -67.547 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: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -805.539501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.539501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.539501 (E_RNA) where: Base-Base interactions energy: -539.952 where: short stacking energy: -221.898 Base-Backbone interact. energy: 0.015 local terms energy: -265.602860 where: bonds (distance) C4'-P energy: -55.559 bonds (distance) P-C4' energy: -59.721 flat angles C4'-P-C4' energy: -50.336 flat angles P-C4'-P energy: -36.674 tors. eta vs tors. theta energy: -63.314 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: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -764.118793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.118793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.118793 (E_RNA) where: Base-Base interactions energy: -510.271 where: short stacking energy: -241.602 Base-Backbone interact. energy: -1.268 local terms energy: -252.579838 where: bonds (distance) C4'-P energy: -44.226 bonds (distance) P-C4' energy: -46.402 flat angles C4'-P-C4' energy: -60.422 flat angles P-C4'-P energy: -35.551 tors. eta vs tors. theta energy: -65.978 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: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -713.817524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.817524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.817524 (E_RNA) where: Base-Base interactions energy: -469.268 where: short stacking energy: -208.557 Base-Backbone interact. energy: -0.242 local terms energy: -244.307377 where: bonds (distance) C4'-P energy: -43.107 bonds (distance) P-C4' energy: -52.477 flat angles C4'-P-C4' energy: -50.607 flat angles P-C4'-P energy: -39.575 tors. eta vs tors. theta energy: -58.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -660.543526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.543526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.543526 (E_RNA) where: Base-Base interactions energy: -433.443 where: short stacking energy: -192.766 Base-Backbone interact. energy: -1.086 local terms energy: -226.015300 where: bonds (distance) C4'-P energy: -47.220 bonds (distance) P-C4' energy: -49.248 flat angles C4'-P-C4' energy: -53.286 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -43.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -540.937425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.937425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.937425 (E_RNA) where: Base-Base interactions energy: -348.214 where: short stacking energy: -171.439 Base-Backbone interact. energy: -1.152 local terms energy: -191.571156 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -45.993 flat angles C4'-P-C4' energy: -48.604 flat angles P-C4'-P energy: -26.324 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: 7, replica: 2 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -483.014920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.014920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.014920 (E_RNA) where: Base-Base interactions energy: -285.815 where: short stacking energy: -150.506 Base-Backbone interact. energy: -1.059 local terms energy: -196.140427 where: bonds (distance) C4'-P energy: -47.479 bonds (distance) P-C4' energy: -35.424 flat angles C4'-P-C4' energy: -50.072 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -37.224 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: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -426.913670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.913670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.913670 (E_RNA) where: Base-Base interactions energy: -242.421 where: short stacking energy: -108.270 Base-Backbone interact. energy: -1.359 local terms energy: -183.134536 where: bonds (distance) C4'-P energy: -46.825 bonds (distance) P-C4' energy: -45.386 flat angles C4'-P-C4' energy: -46.362 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -16.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -252.286337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.286337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.286337 (E_RNA) where: Base-Base interactions energy: -102.235 where: short stacking energy: -76.912 Base-Backbone interact. energy: 1.419 local terms energy: -151.469815 where: bonds (distance) C4'-P energy: -45.689 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -39.741 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: 3.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -232.243091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.243091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.243091 (E_RNA) where: Base-Base interactions energy: -98.820 where: short stacking energy: -71.026 Base-Backbone interact. energy: 6.790 local terms energy: -140.213012 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -38.710 flat angles C4'-P-C4' energy: -38.806 flat angles P-C4'-P energy: -32.746 tors. eta vs tors. theta energy: 10.347 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: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -810.794577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.794577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.794577 (E_RNA) where: Base-Base interactions energy: -543.668 where: short stacking energy: -231.435 Base-Backbone interact. energy: -1.853 local terms energy: -265.273779 where: bonds (distance) C4'-P energy: -52.896 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -61.807 flat angles P-C4'-P energy: -38.295 tors. eta vs tors. theta energy: -65.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -790.394922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.394922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.394922 (E_RNA) where: Base-Base interactions energy: -540.375 where: short stacking energy: -228.564 Base-Backbone interact. energy: -3.377 local terms energy: -246.643243 where: bonds (distance) C4'-P energy: -45.452 bonds (distance) P-C4' energy: -50.015 flat angles C4'-P-C4' energy: -47.881 flat angles P-C4'-P energy: -42.794 tors. eta vs tors. theta energy: -60.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -798.184793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.184793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.184793 (E_RNA) where: Base-Base interactions energy: -536.327 where: short stacking energy: -247.049 Base-Backbone interact. energy: -2.802 local terms energy: -259.055417 where: bonds (distance) C4'-P energy: -47.949 bonds (distance) P-C4' energy: -50.519 flat angles C4'-P-C4' energy: -50.867 flat angles P-C4'-P energy: -34.826 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: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -691.258717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.258717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.258717 (E_RNA) where: Base-Base interactions energy: -450.390 where: short stacking energy: -208.520 Base-Backbone interact. energy: -0.653 local terms energy: -240.215709 where: bonds (distance) C4'-P energy: -50.117 bonds (distance) P-C4' energy: -47.901 flat angles C4'-P-C4' energy: -51.329 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -58.286 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: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -653.465155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.465155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.465155 (E_RNA) where: Base-Base interactions energy: -433.495 where: short stacking energy: -200.264 Base-Backbone interact. energy: 0.033 local terms energy: -220.003068 where: bonds (distance) C4'-P energy: -40.780 bonds (distance) P-C4' energy: -47.751 flat angles C4'-P-C4' energy: -42.304 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -55.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -538.163612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.163612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.163612 (E_RNA) where: Base-Base interactions energy: -348.818 where: short stacking energy: -160.919 Base-Backbone interact. energy: -0.529 local terms energy: -188.816724 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -49.694 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -33.382 tors. eta vs tors. theta energy: -25.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -476.014231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.014231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.014231 (E_RNA) where: Base-Base interactions energy: -272.369 where: short stacking energy: -141.982 Base-Backbone interact. energy: -0.667 local terms energy: -202.977880 where: bonds (distance) C4'-P energy: -46.379 bonds (distance) P-C4' energy: -49.702 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -35.181 tors. eta vs tors. theta energy: -37.310 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: 35 Temperature: 1.250000 Total energy: -463.753294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.753294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.753294 (E_RNA) where: Base-Base interactions energy: -288.798 where: short stacking energy: -139.386 Base-Backbone interact. energy: -0.791 local terms energy: -174.164552 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -43.955 flat angles C4'-P-C4' energy: -46.403 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -18.436 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: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -242.362306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.362306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.362306 (E_RNA) where: Base-Base interactions energy: -103.950 where: short stacking energy: -86.852 Base-Backbone interact. energy: -1.110 local terms energy: -137.301607 where: bonds (distance) C4'-P energy: -36.465 bonds (distance) P-C4' energy: -45.346 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -11.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -233.274724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.274724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.274724 (E_RNA) where: Base-Base interactions energy: -84.368 where: short stacking energy: -75.314 Base-Backbone interact. energy: -0.780 local terms energy: -148.126876 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -55.680 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -1.036 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: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -817.827895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.827895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.827895 (E_RNA) where: Base-Base interactions energy: -566.592 where: short stacking energy: -247.371 Base-Backbone interact. energy: -2.159 local terms energy: -249.077031 where: bonds (distance) C4'-P energy: -40.546 bonds (distance) P-C4' energy: -52.669 flat angles C4'-P-C4' energy: -60.309 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -63.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -787.589604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.589604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.589604 (E_RNA) where: Base-Base interactions energy: -541.834 where: short stacking energy: -232.231 Base-Backbone interact. energy: -2.037 local terms energy: -243.718505 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -44.551 flat angles C4'-P-C4' energy: -54.166 flat angles P-C4'-P energy: -37.569 tors. eta vs tors. theta energy: -65.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -775.062175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.062175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.062175 (E_RNA) where: Base-Base interactions energy: -522.252 where: short stacking energy: -245.884 Base-Backbone interact. energy: -0.914 local terms energy: -251.895378 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -53.007 flat angles C4'-P-C4' energy: -51.607 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -73.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -722.063581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.063581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.063581 (E_RNA) where: Base-Base interactions energy: -491.552 where: short stacking energy: -219.826 Base-Backbone interact. energy: 1.202 local terms energy: -231.714053 where: bonds (distance) C4'-P energy: -41.306 bonds (distance) P-C4' energy: -48.665 flat angles C4'-P-C4' energy: -53.277 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -58.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -669.294809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.294809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.294809 (E_RNA) where: Base-Base interactions energy: -443.072 where: short stacking energy: -198.848 Base-Backbone interact. energy: -1.224 local terms energy: -224.998489 where: bonds (distance) C4'-P energy: -48.137 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -52.812 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -52.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -538.872700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.872700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.872700 (E_RNA) where: Base-Base interactions energy: -347.061 where: short stacking energy: -164.495 Base-Backbone interact. energy: 0.165 local terms energy: -191.976694 where: bonds (distance) C4'-P energy: -40.661 bonds (distance) P-C4' energy: -35.826 flat angles C4'-P-C4' energy: -54.376 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -35.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -490.606220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.606220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.606220 (E_RNA) where: Base-Base interactions energy: -313.305 where: short stacking energy: -156.003 Base-Backbone interact. energy: -0.998 local terms energy: -176.303126 where: bonds (distance) C4'-P energy: -46.061 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -41.159 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -19.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -441.208656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.208656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.208656 (E_RNA) where: Base-Base interactions energy: -267.247 where: short stacking energy: -131.843 Base-Backbone interact. energy: -0.452 local terms energy: -173.508913 where: bonds (distance) C4'-P energy: -34.905 bonds (distance) P-C4' energy: -48.647 flat angles C4'-P-C4' energy: -41.580 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -25.807 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: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -255.859749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.859749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.859749 (E_RNA) where: Base-Base interactions energy: -97.374 where: short stacking energy: -90.478 Base-Backbone interact. energy: -0.393 local terms energy: -158.092953 where: bonds (distance) C4'-P energy: -38.786 bonds (distance) P-C4' energy: -40.618 flat angles C4'-P-C4' energy: -40.114 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -19.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -217.571874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.571874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.571874 (E_RNA) where: Base-Base interactions energy: -82.223 where: short stacking energy: -62.050 Base-Backbone interact. energy: 0.164 local terms energy: -135.513416 where: bonds (distance) C4'-P energy: -53.567 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: 4.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -814.299141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.299141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.299141 (E_RNA) where: Base-Base interactions energy: -566.091 where: short stacking energy: -232.712 Base-Backbone interact. energy: -2.674 local terms energy: -245.534203 where: bonds (distance) C4'-P energy: -45.531 bonds (distance) P-C4' energy: -47.917 flat angles C4'-P-C4' energy: -51.314 flat angles P-C4'-P energy: -38.433 tors. eta vs tors. theta energy: -62.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -823.638674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.638674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.638674 (E_RNA) where: Base-Base interactions energy: -546.473 where: short stacking energy: -254.525 Base-Backbone interact. energy: 1.313 local terms energy: -278.477958 where: bonds (distance) C4'-P energy: -57.856 bonds (distance) P-C4' energy: -47.603 flat angles C4'-P-C4' energy: -59.419 flat angles P-C4'-P energy: -38.517 tors. eta vs tors. theta energy: -75.083 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: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -762.909876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.909876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.909876 (E_RNA) where: Base-Base interactions energy: -526.246 where: short stacking energy: -214.387 Base-Backbone interact. energy: -4.180 local terms energy: -232.484084 where: bonds (distance) C4'-P energy: -45.742 bonds (distance) P-C4' energy: -47.783 flat angles C4'-P-C4' energy: -53.922 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -56.939 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: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -752.119647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.119647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.119647 (E_RNA) where: Base-Base interactions energy: -505.287 where: short stacking energy: -214.292 Base-Backbone interact. energy: 0.436 local terms energy: -247.268619 where: bonds (distance) C4'-P energy: -43.963 bonds (distance) P-C4' energy: -47.716 flat angles C4'-P-C4' energy: -54.570 flat angles P-C4'-P energy: -38.878 tors. eta vs tors. theta energy: -62.141 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: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -680.444282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.444282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.444282 (E_RNA) where: Base-Base interactions energy: -440.112 where: short stacking energy: -206.500 Base-Backbone interact. energy: 1.502 local terms energy: -241.834480 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -52.244 flat angles C4'-P-C4' energy: -58.073 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -55.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -543.982791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.982791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.982791 (E_RNA) where: Base-Base interactions energy: -330.684 where: short stacking energy: -175.173 Base-Backbone interact. energy: -0.746 local terms energy: -212.552641 where: bonds (distance) C4'-P energy: -36.468 bonds (distance) P-C4' energy: -41.632 flat angles C4'-P-C4' energy: -53.760 flat angles P-C4'-P energy: -36.705 tors. eta vs tors. theta energy: -43.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -462.888827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.888827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.888827 (E_RNA) where: Base-Base interactions energy: -271.568 where: short stacking energy: -135.057 Base-Backbone interact. energy: -0.023 local terms energy: -191.297557 where: bonds (distance) C4'-P energy: -47.914 bonds (distance) P-C4' energy: -50.910 flat angles C4'-P-C4' energy: -40.254 flat angles P-C4'-P energy: -21.569 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: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -428.229140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.229140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.229140 (E_RNA) where: Base-Base interactions energy: -241.352 where: short stacking energy: -118.241 Base-Backbone interact. energy: 1.256 local terms energy: -188.132436 where: bonds (distance) C4'-P energy: -34.900 bonds (distance) P-C4' energy: -49.317 flat angles C4'-P-C4' energy: -48.379 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -24.092 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: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -248.333382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.333382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.333382 (E_RNA) where: Base-Base interactions energy: -81.973 where: short stacking energy: -72.230 Base-Backbone interact. energy: -1.130 local terms energy: -165.230206 where: bonds (distance) C4'-P energy: -44.521 bonds (distance) P-C4' energy: -44.947 flat angles C4'-P-C4' energy: -43.356 flat angles P-C4'-P energy: -26.801 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: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -226.297447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.297447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.297447 (E_RNA) where: Base-Base interactions energy: -78.670 where: short stacking energy: -71.612 Base-Backbone interact. energy: -0.840 local terms energy: -146.787029 where: bonds (distance) C4'-P energy: -49.932 bonds (distance) P-C4' energy: -41.090 flat angles C4'-P-C4' energy: -39.355 flat angles P-C4'-P energy: -28.959 tors. eta vs tors. theta energy: 12.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -836.507648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.507648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.507648 (E_RNA) where: Base-Base interactions energy: -566.932 where: short stacking energy: -262.791 Base-Backbone interact. energy: -2.218 local terms energy: -267.357956 where: bonds (distance) C4'-P energy: -51.345 bonds (distance) P-C4' energy: -55.438 flat angles C4'-P-C4' energy: -56.810 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -73.944 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: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -808.197814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.197814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.197814 (E_RNA) where: Base-Base interactions energy: -559.700 where: short stacking energy: -242.843 Base-Backbone interact. energy: -1.059 local terms energy: -247.439665 where: bonds (distance) C4'-P energy: -51.448 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -49.729 flat angles P-C4'-P energy: -36.613 tors. eta vs tors. theta energy: -62.692 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: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -749.617117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.617117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.617117 (E_RNA) where: Base-Base interactions energy: -494.954 where: short stacking energy: -223.781 Base-Backbone interact. energy: -2.370 local terms energy: -252.293209 where: bonds (distance) C4'-P energy: -49.748 bonds (distance) P-C4' energy: -45.491 flat angles C4'-P-C4' energy: -54.339 flat angles P-C4'-P energy: -43.104 tors. eta vs tors. theta energy: -59.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -755.033425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.033425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.033425 (E_RNA) where: Base-Base interactions energy: -499.664 where: short stacking energy: -210.854 Base-Backbone interact. energy: -4.028 local terms energy: -251.341444 where: bonds (distance) C4'-P energy: -46.356 bonds (distance) P-C4' energy: -53.363 flat angles C4'-P-C4' energy: -58.512 flat angles P-C4'-P energy: -34.812 tors. eta vs tors. theta energy: -58.299 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: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -555.022702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.022702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.022702 (E_RNA) where: Base-Base interactions energy: -362.885 where: short stacking energy: -194.609 Base-Backbone interact. energy: 0.043 local terms energy: -192.180598 where: bonds (distance) C4'-P energy: -37.450 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -48.881 flat angles P-C4'-P energy: -34.045 tors. eta vs tors. theta energy: -43.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -654.589369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.589369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.589369 (E_RNA) where: Base-Base interactions energy: -455.613 where: short stacking energy: -196.267 Base-Backbone interact. energy: -1.701 local terms energy: -197.275418 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -38.129 flat angles C4'-P-C4' energy: -45.691 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -49.290 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: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -493.425383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.425383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.425383 (E_RNA) where: Base-Base interactions energy: -294.067 where: short stacking energy: -154.932 Base-Backbone interact. energy: -1.177 local terms energy: -198.181495 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -45.365 flat angles C4'-P-C4' energy: -48.383 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -40.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -412.994394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.994394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.994394 (E_RNA) where: Base-Base interactions energy: -235.473 where: short stacking energy: -119.873 Base-Backbone interact. energy: -1.162 local terms energy: -176.359241 where: bonds (distance) C4'-P energy: -42.419 bonds (distance) P-C4' energy: -42.119 flat angles C4'-P-C4' energy: -49.714 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -15.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -245.831226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.831226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.831226 (E_RNA) where: Base-Base interactions energy: -86.770 where: short stacking energy: -83.887 Base-Backbone interact. energy: 3.176 local terms energy: -162.236820 where: bonds (distance) C4'-P energy: -41.719 bonds (distance) P-C4' energy: -50.465 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -11.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -249.109530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.109530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.109530 (E_RNA) where: Base-Base interactions energy: -95.095 where: short stacking energy: -87.520 Base-Backbone interact. energy: 0.195 local terms energy: -154.209333 where: bonds (distance) C4'-P energy: -42.572 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -37.240 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -8.922 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: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -820.410935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.410935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.410935 (E_RNA) where: Base-Base interactions energy: -555.087 where: short stacking energy: -262.067 Base-Backbone interact. energy: -1.221 local terms energy: -264.103060 where: bonds (distance) C4'-P energy: -46.210 bonds (distance) P-C4' energy: -51.791 flat angles C4'-P-C4' energy: -55.930 flat angles P-C4'-P energy: -38.636 tors. eta vs tors. theta energy: -71.535 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: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -772.102586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.102586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.102586 (E_RNA) where: Base-Base interactions energy: -534.779 where: short stacking energy: -215.807 Base-Backbone interact. energy: 0.056 local terms energy: -237.379807 where: bonds (distance) C4'-P energy: -49.297 bonds (distance) P-C4' energy: -54.659 flat angles C4'-P-C4' energy: -55.057 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -52.115 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: 39 Temperature: 1.000000 Total energy: -776.866544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.866544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.866544 (E_RNA) where: Base-Base interactions energy: -525.617 where: short stacking energy: -233.519 Base-Backbone interact. energy: 2.634 local terms energy: -253.883930 where: bonds (distance) C4'-P energy: -51.181 bonds (distance) P-C4' energy: -53.766 flat angles C4'-P-C4' energy: -52.778 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -63.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -679.843148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.843148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.843148 (E_RNA) where: Base-Base interactions energy: -454.854 where: short stacking energy: -194.382 Base-Backbone interact. energy: -0.583 local terms energy: -224.406172 where: bonds (distance) C4'-P energy: -51.792 bonds (distance) P-C4' energy: -50.163 flat angles C4'-P-C4' energy: -53.022 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -555.144552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.144552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.144552 (E_RNA) where: Base-Base interactions energy: -362.636 where: short stacking energy: -178.997 Base-Backbone interact. energy: 1.601 local terms energy: -194.109052 where: bonds (distance) C4'-P energy: -41.215 bonds (distance) P-C4' energy: -46.418 flat angles C4'-P-C4' energy: -49.040 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -33.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -623.628335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.628335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.628335 (E_RNA) where: Base-Base interactions energy: -404.282 where: short stacking energy: -188.823 Base-Backbone interact. energy: -0.199 local terms energy: -219.147451 where: bonds (distance) C4'-P energy: -46.975 bonds (distance) P-C4' energy: -47.021 flat angles C4'-P-C4' energy: -54.379 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -41.104 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: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -491.599735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.599735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.599735 (E_RNA) where: Base-Base interactions energy: -292.172 where: short stacking energy: -138.803 Base-Backbone interact. energy: -0.648 local terms energy: -198.779736 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -48.487 flat angles C4'-P-C4' energy: -48.261 flat angles P-C4'-P energy: -30.832 tors. eta vs tors. theta energy: -30.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -422.627149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.627149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.627149 (E_RNA) where: Base-Base interactions energy: -238.035 where: short stacking energy: -121.596 Base-Backbone interact. energy: -0.028 local terms energy: -184.564240 where: bonds (distance) C4'-P energy: -42.605 bonds (distance) P-C4' energy: -45.267 flat angles C4'-P-C4' energy: -51.205 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -21.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -250.382963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.382963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.382963 (E_RNA) where: Base-Base interactions energy: -96.607 where: short stacking energy: -61.501 Base-Backbone interact. energy: -0.537 local terms energy: -153.238897 where: bonds (distance) C4'-P energy: -47.116 bonds (distance) P-C4' energy: -45.469 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -0.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -250.712151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.712151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.712151 (E_RNA) where: Base-Base interactions energy: -106.852 where: short stacking energy: -88.765 Base-Backbone interact. energy: -0.777 local terms energy: -143.083137 where: bonds (distance) C4'-P energy: -50.287 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: 0.691 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: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -852.056892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.056892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.056892 (E_RNA) where: Base-Base interactions energy: -582.385 where: short stacking energy: -271.108 Base-Backbone interact. energy: -1.036 local terms energy: -268.636292 where: bonds (distance) C4'-P energy: -45.492 bonds (distance) P-C4' energy: -55.782 flat angles C4'-P-C4' energy: -52.719 flat angles P-C4'-P energy: -38.529 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: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -800.154533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.154533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.154533 (E_RNA) where: Base-Base interactions energy: -551.590 where: short stacking energy: -240.790 Base-Backbone interact. energy: -0.139 local terms energy: -248.424760 where: bonds (distance) C4'-P energy: -42.188 bonds (distance) P-C4' energy: -57.845 flat angles C4'-P-C4' energy: -54.364 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -65.052 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: 40 Temperature: 1.000000 Total energy: -752.282343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.282343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.282343 (E_RNA) where: Base-Base interactions energy: -486.840 where: short stacking energy: -223.646 Base-Backbone interact. energy: -1.058 local terms energy: -264.384179 where: bonds (distance) C4'-P energy: -53.777 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -55.396 flat angles P-C4'-P energy: -32.865 tors. eta vs tors. theta energy: -74.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -714.277227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.277227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.277227 (E_RNA) where: Base-Base interactions energy: -475.617 where: short stacking energy: -203.090 Base-Backbone interact. energy: -3.150 local terms energy: -235.510248 where: bonds (distance) C4'-P energy: -52.215 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -54.317 flat angles P-C4'-P energy: -30.953 tors. eta vs tors. theta energy: -57.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -649.136567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.136567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.136567 (E_RNA) where: Base-Base interactions energy: -431.504 where: short stacking energy: -184.451 Base-Backbone interact. energy: -1.868 local terms energy: -215.764662 where: bonds (distance) C4'-P energy: -51.145 bonds (distance) P-C4' energy: -37.627 flat angles C4'-P-C4' energy: -54.197 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -40.521 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: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -578.378463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.378463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.378463 (E_RNA) where: Base-Base interactions energy: -361.621 where: short stacking energy: -172.613 Base-Backbone interact. energy: -0.722 local terms energy: -216.036402 where: bonds (distance) C4'-P energy: -45.300 bonds (distance) P-C4' energy: -52.250 flat angles C4'-P-C4' energy: -49.309 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -42.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -493.553548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.553548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.553548 (E_RNA) where: Base-Base interactions energy: -299.412 where: short stacking energy: -154.362 Base-Backbone interact. energy: -1.859 local terms energy: -192.282755 where: bonds (distance) C4'-P energy: -45.840 bonds (distance) P-C4' energy: -45.214 flat angles C4'-P-C4' energy: -37.043 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -36.811 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: 40 Temperature: 1.250000 Total energy: -414.327914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.327914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.327914 (E_RNA) where: Base-Base interactions energy: -215.192 where: short stacking energy: -115.943 Base-Backbone interact. energy: 0.038 local terms energy: -199.174000 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -55.273 flat angles C4'-P-C4' energy: -47.904 flat angles P-C4'-P energy: -34.991 tors. eta vs tors. theta energy: -19.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -248.657574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.657574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.657574 (E_RNA) where: Base-Base interactions energy: -100.404 where: short stacking energy: -79.438 Base-Backbone interact. energy: -0.391 local terms energy: -147.862974 where: bonds (distance) C4'-P energy: -39.391 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -43.158 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: 0.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -243.248947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.248947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.248947 (E_RNA) where: Base-Base interactions energy: -96.953 where: short stacking energy: -81.690 Base-Backbone interact. energy: -0.735 local terms energy: -145.561191 where: bonds (distance) C4'-P energy: -45.677 bonds (distance) P-C4' energy: -41.221 flat angles C4'-P-C4' energy: -39.814 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: 3.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -849.471281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.471281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.471281 (E_RNA) where: Base-Base interactions energy: -572.824 where: short stacking energy: -251.736 Base-Backbone interact. energy: 0.581 local terms energy: -277.228612 where: bonds (distance) C4'-P energy: -48.415 bonds (distance) P-C4' energy: -56.426 flat angles C4'-P-C4' energy: -54.640 flat angles P-C4'-P energy: -41.349 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: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -807.896401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.896401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.896401 (E_RNA) where: Base-Base interactions energy: -547.256 where: short stacking energy: -228.127 Base-Backbone interact. energy: -1.184 local terms energy: -259.456656 where: bonds (distance) C4'-P energy: -50.356 bonds (distance) P-C4' energy: -45.266 flat angles C4'-P-C4' energy: -63.974 flat angles P-C4'-P energy: -36.813 tors. eta vs tors. theta energy: -63.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -792.971115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.971115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.971115 (E_RNA) where: Base-Base interactions energy: -519.576 where: short stacking energy: -236.099 Base-Backbone interact. energy: -1.982 local terms energy: -271.413385 where: bonds (distance) C4'-P energy: -48.004 bonds (distance) P-C4' energy: -57.621 flat angles C4'-P-C4' energy: -52.154 flat angles P-C4'-P energy: -38.405 tors. eta vs tors. theta energy: -75.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -729.320585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.320585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.320585 (E_RNA) where: Base-Base interactions energy: -493.171 where: short stacking energy: -190.861 Base-Backbone interact. energy: -1.841 local terms energy: -234.308473 where: bonds (distance) C4'-P energy: -43.321 bonds (distance) P-C4' energy: -52.563 flat angles C4'-P-C4' energy: -43.595 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -62.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -646.175588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.175588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.175588 (E_RNA) where: Base-Base interactions energy: -435.983 where: short stacking energy: -196.865 Base-Backbone interact. energy: 0.672 local terms energy: -210.865058 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -34.714 flat angles C4'-P-C4' energy: -51.640 flat angles P-C4'-P energy: -37.290 tors. eta vs tors. theta energy: -44.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -578.815445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.815445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.815445 (E_RNA) where: Base-Base interactions energy: -374.840 where: short stacking energy: -187.494 Base-Backbone interact. energy: -1.427 local terms energy: -202.548545 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -49.372 flat angles P-C4'-P energy: -32.420 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -472.390546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.390546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.390546 (E_RNA) where: Base-Base interactions energy: -287.057 where: short stacking energy: -117.359 Base-Backbone interact. energy: -1.003 local terms energy: -184.329892 where: bonds (distance) C4'-P energy: -42.618 bonds (distance) P-C4' energy: -48.413 flat angles C4'-P-C4' energy: -49.113 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -14.020 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: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -413.117260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.117260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.117260 (E_RNA) where: Base-Base interactions energy: -240.608 where: short stacking energy: -110.590 Base-Backbone interact. energy: -0.031 local terms energy: -172.478092 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -47.363 flat angles C4'-P-C4' energy: -42.407 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -14.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -268.659575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.659575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.659575 (E_RNA) where: Base-Base interactions energy: -118.577 where: short stacking energy: -89.534 Base-Backbone interact. energy: -2.202 local terms energy: -147.880213 where: bonds (distance) C4'-P energy: -41.465 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -46.390 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: 3.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -259.521989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.521989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.521989 (E_RNA) where: Base-Base interactions energy: -124.842 where: short stacking energy: -83.450 Base-Backbone interact. energy: -0.263 local terms energy: -134.417602 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -37.874 flat angles C4'-P-C4' energy: -40.320 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: 5.188 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: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -833.730283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.730283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.730283 (E_RNA) where: Base-Base interactions energy: -568.818 where: short stacking energy: -257.352 Base-Backbone interact. energy: -1.513 local terms energy: -263.398710 where: bonds (distance) C4'-P energy: -47.088 bonds (distance) P-C4' energy: -47.708 flat angles C4'-P-C4' energy: -61.071 flat angles P-C4'-P energy: -37.533 tors. eta vs tors. theta energy: -69.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -793.109027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.109027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.109027 (E_RNA) where: Base-Base interactions energy: -534.784 where: short stacking energy: -237.193 Base-Backbone interact. energy: -2.310 local terms energy: -256.014990 where: bonds (distance) C4'-P energy: -50.591 bonds (distance) P-C4' energy: -53.217 flat angles C4'-P-C4' energy: -57.804 flat angles P-C4'-P energy: -35.716 tors. eta vs tors. theta energy: -58.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -772.542295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.542295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.542295 (E_RNA) where: Base-Base interactions energy: -514.674 where: short stacking energy: -227.806 Base-Backbone interact. energy: -0.927 local terms energy: -256.941512 where: bonds (distance) C4'-P energy: -50.973 bonds (distance) P-C4' energy: -42.567 flat angles C4'-P-C4' energy: -60.084 flat angles P-C4'-P energy: -37.669 tors. eta vs tors. theta energy: -65.649 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: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -704.334312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.334312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.334312 (E_RNA) where: Base-Base interactions energy: -478.149 where: short stacking energy: -199.824 Base-Backbone interact. energy: -2.924 local terms energy: -223.261244 where: bonds (distance) C4'-P energy: -40.848 bonds (distance) P-C4' energy: -47.316 flat angles C4'-P-C4' energy: -54.700 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -44.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -669.209751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.209751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.209751 (E_RNA) where: Base-Base interactions energy: -446.246 where: short stacking energy: -191.519 Base-Backbone interact. energy: -0.060 local terms energy: -222.903815 where: bonds (distance) C4'-P energy: -47.722 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -46.708 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -63.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -587.073652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.073652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.073652 (E_RNA) where: Base-Base interactions energy: -367.639 where: short stacking energy: -176.137 Base-Backbone interact. energy: 0.310 local terms energy: -219.744713 where: bonds (distance) C4'-P energy: -54.727 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -51.034 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -37.665 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: 42 Temperature: 1.200000 Total energy: -470.530936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.530936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.530936 (E_RNA) where: Base-Base interactions energy: -287.837 where: short stacking energy: -138.516 Base-Backbone interact. energy: -1.579 local terms energy: -181.114958 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -36.664 flat angles C4'-P-C4' energy: -44.464 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -23.437 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: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -431.217721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.217721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.217721 (E_RNA) where: Base-Base interactions energy: -263.974 where: short stacking energy: -123.788 Base-Backbone interact. energy: -0.555 local terms energy: -166.688728 where: bonds (distance) C4'-P energy: -44.780 bonds (distance) P-C4' energy: -47.623 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -16.431 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: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -332.423716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.423716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.423716 (E_RNA) where: Base-Base interactions energy: -193.706 where: short stacking energy: -89.781 Base-Backbone interact. energy: -0.088 local terms energy: -138.629706 where: bonds (distance) C4'-P energy: -32.403 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -10.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -242.833680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.833680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.833680 (E_RNA) where: Base-Base interactions energy: -114.658 where: short stacking energy: -74.112 Base-Backbone interact. energy: 8.080 local terms energy: -136.255321 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -39.213 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: 3.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -857.812804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.812804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.812804 (E_RNA) where: Base-Base interactions energy: -566.277 where: short stacking energy: -262.198 Base-Backbone interact. energy: -0.690 local terms energy: -290.845642 where: bonds (distance) C4'-P energy: -60.394 bonds (distance) P-C4' energy: -50.173 flat angles C4'-P-C4' energy: -62.768 flat angles P-C4'-P energy: -38.843 tors. eta vs tors. theta energy: -78.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -786.141240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.141240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.141240 (E_RNA) where: Base-Base interactions energy: -533.026 where: short stacking energy: -235.430 Base-Backbone interact. energy: 2.406 local terms energy: -255.521362 where: bonds (distance) C4'-P energy: -52.787 bonds (distance) P-C4' energy: -49.497 flat angles C4'-P-C4' energy: -57.393 flat angles P-C4'-P energy: -33.394 tors. eta vs tors. theta energy: -62.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -752.980845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.980845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.980845 (E_RNA) where: Base-Base interactions energy: -502.323 where: short stacking energy: -236.411 Base-Backbone interact. energy: -1.239 local terms energy: -249.418767 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -46.018 flat angles C4'-P-C4' energy: -55.846 flat angles P-C4'-P energy: -34.031 tors. eta vs tors. theta energy: -70.663 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: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -709.342673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.342673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.342673 (E_RNA) where: Base-Base interactions energy: -474.665 where: short stacking energy: -191.980 Base-Backbone interact. energy: -1.983 local terms energy: -232.694252 where: bonds (distance) C4'-P energy: -42.460 bonds (distance) P-C4' energy: -47.655 flat angles C4'-P-C4' energy: -51.770 flat angles P-C4'-P energy: -39.276 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -669.200238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.200238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.200238 (E_RNA) where: Base-Base interactions energy: -436.381 where: short stacking energy: -200.922 Base-Backbone interact. energy: -0.355 local terms energy: -232.464403 where: bonds (distance) C4'-P energy: -50.646 bonds (distance) P-C4' energy: -49.446 flat angles C4'-P-C4' energy: -55.007 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -47.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -592.470561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.470561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.470561 (E_RNA) where: Base-Base interactions energy: -391.307 where: short stacking energy: -197.743 Base-Backbone interact. energy: 1.920 local terms energy: -203.083599 where: bonds (distance) C4'-P energy: -44.181 bonds (distance) P-C4' energy: -46.981 flat angles C4'-P-C4' energy: -44.640 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -466.318035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.318035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.318035 (E_RNA) where: Base-Base interactions energy: -277.761 where: short stacking energy: -141.658 Base-Backbone interact. energy: 0.357 local terms energy: -188.914427 where: bonds (distance) C4'-P energy: -49.466 bonds (distance) P-C4' energy: -46.990 flat angles C4'-P-C4' energy: -50.563 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -17.604 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: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -409.588420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.588420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.588420 (E_RNA) where: Base-Base interactions energy: -248.425 where: short stacking energy: -137.021 Base-Backbone interact. energy: 1.072 local terms energy: -162.235731 where: bonds (distance) C4'-P energy: -46.014 bonds (distance) P-C4' energy: -46.658 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -14.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -331.206998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.206998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.206998 (E_RNA) where: Base-Base interactions energy: -172.233 where: short stacking energy: -101.163 Base-Backbone interact. energy: -1.303 local terms energy: -157.670710 where: bonds (distance) C4'-P energy: -45.821 bonds (distance) P-C4' energy: -51.978 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -9.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -237.362331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.362331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.362331 (E_RNA) where: Base-Base interactions energy: -105.414 where: short stacking energy: -61.986 Base-Backbone interact. energy: -0.545 local terms energy: -131.403138 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -33.923 flat angles C4'-P-C4' energy: -44.235 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: 10.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -851.695178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.695178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.695178 (E_RNA) where: Base-Base interactions energy: -567.881 where: short stacking energy: -270.048 Base-Backbone interact. energy: -2.712 local terms energy: -281.102071 where: bonds (distance) C4'-P energy: -57.869 bonds (distance) P-C4' energy: -48.691 flat angles C4'-P-C4' energy: -56.344 flat angles P-C4'-P energy: -40.437 tors. eta vs tors. theta energy: -77.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -800.878385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.878385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.878385 (E_RNA) where: Base-Base interactions energy: -545.860 where: short stacking energy: -251.705 Base-Backbone interact. energy: -0.451 local terms energy: -254.567325 where: bonds (distance) C4'-P energy: -45.993 bonds (distance) P-C4' energy: -52.204 flat angles C4'-P-C4' energy: -51.907 flat angles P-C4'-P energy: -38.567 tors. eta vs tors. theta energy: -65.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -746.645818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.645818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.645818 (E_RNA) where: Base-Base interactions energy: -493.725 where: short stacking energy: -224.769 Base-Backbone interact. energy: -1.664 local terms energy: -251.256071 where: bonds (distance) C4'-P energy: -56.709 bonds (distance) P-C4' energy: -47.885 flat angles C4'-P-C4' energy: -54.335 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -62.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -750.306540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.306540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.306540 (E_RNA) where: Base-Base interactions energy: -507.155 where: short stacking energy: -215.054 Base-Backbone interact. energy: -1.199 local terms energy: -241.952688 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -52.468 flat angles P-C4'-P energy: -37.472 tors. eta vs tors. theta energy: -66.679 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: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -665.670735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.670735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.670735 (E_RNA) where: Base-Base interactions energy: -433.886 where: short stacking energy: -211.020 Base-Backbone interact. energy: -0.740 local terms energy: -231.045621 where: bonds (distance) C4'-P energy: -44.727 bonds (distance) P-C4' energy: -55.486 flat angles C4'-P-C4' energy: -56.433 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -45.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -621.297417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.297417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.297417 (E_RNA) where: Base-Base interactions energy: -402.381 where: short stacking energy: -181.028 Base-Backbone interact. energy: -0.378 local terms energy: -218.538769 where: bonds (distance) C4'-P energy: -47.561 bonds (distance) P-C4' energy: -50.611 flat angles C4'-P-C4' energy: -49.003 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -42.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -461.617274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.617274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.617274 (E_RNA) where: Base-Base interactions energy: -256.708 where: short stacking energy: -124.572 Base-Backbone interact. energy: -0.571 local terms energy: -204.337651 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -47.021 flat angles C4'-P-C4' energy: -54.798 flat angles P-C4'-P energy: -31.022 tors. eta vs tors. theta energy: -33.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -396.121442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.121442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.121442 (E_RNA) where: Base-Base interactions energy: -234.944 where: short stacking energy: -102.861 Base-Backbone interact. energy: 1.686 local terms energy: -162.863293 where: bonds (distance) C4'-P energy: -50.358 bonds (distance) P-C4' energy: -50.218 flat angles C4'-P-C4' energy: -41.127 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -0.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -344.304946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.304946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.304946 (E_RNA) where: Base-Base interactions energy: -174.155 where: short stacking energy: -97.434 Base-Backbone interact. energy: 1.306 local terms energy: -171.456253 where: bonds (distance) C4'-P energy: -36.736 bonds (distance) P-C4' energy: -46.550 flat angles C4'-P-C4' energy: -49.711 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -10.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -247.691229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.691229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.691229 (E_RNA) where: Base-Base interactions energy: -106.435 where: short stacking energy: -72.549 Base-Backbone interact. energy: -1.120 local terms energy: -140.135871 where: bonds (distance) C4'-P energy: -45.284 bonds (distance) P-C4' energy: -52.510 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: 0.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -840.360442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.360442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.360442 (E_RNA) where: Base-Base interactions energy: -556.607 where: short stacking energy: -255.322 Base-Backbone interact. energy: -1.209 local terms energy: -282.544703 where: bonds (distance) C4'-P energy: -48.907 bonds (distance) P-C4' energy: -58.620 flat angles C4'-P-C4' energy: -54.857 flat angles P-C4'-P energy: -47.579 tors. eta vs tors. theta energy: -72.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -800.901013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.901013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.901013 (E_RNA) where: Base-Base interactions energy: -561.369 where: short stacking energy: -220.932 Base-Backbone interact. energy: 1.272 local terms energy: -240.804239 where: bonds (distance) C4'-P energy: -46.010 bonds (distance) P-C4' energy: -55.020 flat angles C4'-P-C4' energy: -43.256 flat angles P-C4'-P energy: -40.288 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: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -778.214577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.214577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.214577 (E_RNA) where: Base-Base interactions energy: -532.362 where: short stacking energy: -240.334 Base-Backbone interact. energy: -0.143 local terms energy: -245.708760 where: bonds (distance) C4'-P energy: -44.696 bonds (distance) P-C4' energy: -52.543 flat angles C4'-P-C4' energy: -60.054 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -74.001 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: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -750.151807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.151807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.151807 (E_RNA) where: Base-Base interactions energy: -501.647 where: short stacking energy: -229.708 Base-Backbone interact. energy: -2.331 local terms energy: -246.173408 where: bonds (distance) C4'-P energy: -48.591 bonds (distance) P-C4' energy: -50.022 flat angles C4'-P-C4' energy: -51.405 flat angles P-C4'-P energy: -33.381 tors. eta vs tors. theta energy: -62.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -643.150909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.150909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.150909 (E_RNA) where: Base-Base interactions energy: -429.721 where: short stacking energy: -191.643 Base-Backbone interact. energy: -1.058 local terms energy: -212.371825 where: bonds (distance) C4'-P energy: -52.716 bonds (distance) P-C4' energy: -45.186 flat angles C4'-P-C4' energy: -42.962 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -45.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -608.579483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.579483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.579483 (E_RNA) where: Base-Base interactions energy: -395.358 where: short stacking energy: -169.085 Base-Backbone interact. energy: -1.416 local terms energy: -211.805428 where: bonds (distance) C4'-P energy: -37.515 bonds (distance) P-C4' energy: -47.442 flat angles C4'-P-C4' energy: -47.076 flat angles P-C4'-P energy: -41.105 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -440.356905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.356905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.356905 (E_RNA) where: Base-Base interactions energy: -271.052 where: short stacking energy: -144.228 Base-Backbone interact. energy: 0.110 local terms energy: -169.414413 where: bonds (distance) C4'-P energy: -34.563 bonds (distance) P-C4' energy: -47.524 flat angles C4'-P-C4' energy: -46.285 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -15.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -365.427255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.427255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.427255 (E_RNA) where: Base-Base interactions energy: -185.762 where: short stacking energy: -101.189 Base-Backbone interact. energy: -1.444 local terms energy: -178.221936 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -53.116 flat angles C4'-P-C4' energy: -42.820 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -17.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -395.002505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.002505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.002505 (E_RNA) where: Base-Base interactions energy: -217.510 where: short stacking energy: -131.458 Base-Backbone interact. energy: -1.292 local terms energy: -176.200587 where: bonds (distance) C4'-P energy: -36.975 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -44.807 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -22.932 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: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -235.104389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.104389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.104389 (E_RNA) where: Base-Base interactions energy: -109.523 where: short stacking energy: -73.378 Base-Backbone interact. energy: 0.419 local terms energy: -126.000587 where: bonds (distance) C4'-P energy: -43.462 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -37.368 flat angles P-C4'-P energy: -20.172 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: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -856.064408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.064408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.064408 (E_RNA) where: Base-Base interactions energy: -580.446 where: short stacking energy: -261.366 Base-Backbone interact. energy: -1.803 local terms energy: -273.815398 where: bonds (distance) C4'-P energy: -49.507 bonds (distance) P-C4' energy: -48.333 flat angles C4'-P-C4' energy: -62.597 flat angles P-C4'-P energy: -46.243 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: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -779.814891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.814891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.814891 (E_RNA) where: Base-Base interactions energy: -528.265 where: short stacking energy: -217.048 Base-Backbone interact. energy: -4.020 local terms energy: -247.529793 where: bonds (distance) C4'-P energy: -48.448 bonds (distance) P-C4' energy: -55.429 flat angles C4'-P-C4' energy: -57.620 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -56.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -759.609458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.609458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.609458 (E_RNA) where: Base-Base interactions energy: -492.760 where: short stacking energy: -225.169 Base-Backbone interact. energy: -0.867 local terms energy: -265.982440 where: bonds (distance) C4'-P energy: -61.018 bonds (distance) P-C4' energy: -55.426 flat angles C4'-P-C4' energy: -52.793 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -63.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -773.255336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.255336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.255336 (E_RNA) where: Base-Base interactions energy: -516.746 where: short stacking energy: -209.652 Base-Backbone interact. energy: -1.062 local terms energy: -255.447399 where: bonds (distance) C4'-P energy: -43.012 bonds (distance) P-C4' energy: -56.400 flat angles C4'-P-C4' energy: -55.191 flat angles P-C4'-P energy: -39.351 tors. eta vs tors. theta energy: -61.493 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: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -670.049290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.049290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.049290 (E_RNA) where: Base-Base interactions energy: -445.098 where: short stacking energy: -192.017 Base-Backbone interact. energy: -0.961 local terms energy: -223.990579 where: bonds (distance) C4'-P energy: -49.311 bonds (distance) P-C4' energy: -40.399 flat angles C4'-P-C4' energy: -51.975 flat angles P-C4'-P energy: -36.979 tors. eta vs tors. theta energy: -45.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -580.155926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.155926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.155926 (E_RNA) where: Base-Base interactions energy: -375.498 where: short stacking energy: -176.199 Base-Backbone interact. energy: -0.703 local terms energy: -203.954634 where: bonds (distance) C4'-P energy: -43.626 bonds (distance) P-C4' energy: -52.025 flat angles C4'-P-C4' energy: -50.119 flat angles P-C4'-P energy: -29.139 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: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -402.341791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.341791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.341791 (E_RNA) where: Base-Base interactions energy: -214.831 where: short stacking energy: -119.896 Base-Backbone interact. energy: 0.988 local terms energy: -188.498825 where: bonds (distance) C4'-P energy: -42.924 bonds (distance) P-C4' energy: -58.424 flat angles C4'-P-C4' energy: -38.009 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -22.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -437.423080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.423080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.423080 (E_RNA) where: Base-Base interactions energy: -258.427 where: short stacking energy: -114.305 Base-Backbone interact. energy: 1.903 local terms energy: -180.898772 where: bonds (distance) C4'-P energy: -45.452 bonds (distance) P-C4' energy: -48.292 flat angles C4'-P-C4' energy: -47.412 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -13.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -400.721557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.721557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.721557 (E_RNA) where: Base-Base interactions energy: -233.502 where: short stacking energy: -112.316 Base-Backbone interact. energy: -1.440 local terms energy: -165.779635 where: bonds (distance) C4'-P energy: -41.075 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -43.759 flat angles P-C4'-P energy: -34.826 tors. eta vs tors. theta energy: -14.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -238.102955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.102955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.102955 (E_RNA) where: Base-Base interactions energy: -86.890 where: short stacking energy: -78.876 Base-Backbone interact. energy: 0.522 local terms energy: -151.735317 where: bonds (distance) C4'-P energy: -46.410 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -49.533 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: 7.238 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: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -859.315561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.315561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.315561 (E_RNA) where: Base-Base interactions energy: -571.972 where: short stacking energy: -286.539 Base-Backbone interact. energy: -0.326 local terms energy: -287.017520 where: bonds (distance) C4'-P energy: -55.901 bonds (distance) P-C4' energy: -51.203 flat angles C4'-P-C4' energy: -57.082 flat angles P-C4'-P energy: -40.054 tors. eta vs tors. theta energy: -82.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -804.666247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.666247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.666247 (E_RNA) where: Base-Base interactions energy: -555.222 where: short stacking energy: -224.089 Base-Backbone interact. energy: -1.856 local terms energy: -247.588158 where: bonds (distance) C4'-P energy: -46.897 bonds (distance) P-C4' energy: -45.475 flat angles C4'-P-C4' energy: -57.317 flat angles P-C4'-P energy: -36.782 tors. eta vs tors. theta energy: -61.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -772.614504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.614504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.614504 (E_RNA) where: Base-Base interactions energy: -522.109 where: short stacking energy: -227.851 Base-Backbone interact. energy: -0.904 local terms energy: -249.602162 where: bonds (distance) C4'-P energy: -47.169 bonds (distance) P-C4' energy: -48.419 flat angles C4'-P-C4' energy: -53.075 flat angles P-C4'-P energy: -33.242 tors. eta vs tors. theta energy: -67.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -750.802611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.802611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.802611 (E_RNA) where: Base-Base interactions energy: -507.798 where: short stacking energy: -203.573 Base-Backbone interact. energy: -0.986 local terms energy: -242.018133 where: bonds (distance) C4'-P energy: -49.497 bonds (distance) P-C4' energy: -51.724 flat angles C4'-P-C4' energy: -55.474 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -669.983570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.983570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.983570 (E_RNA) where: Base-Base interactions energy: -455.766 where: short stacking energy: -211.170 Base-Backbone interact. energy: 0.792 local terms energy: -215.009843 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -49.768 flat angles C4'-P-C4' energy: -48.538 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -56.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -589.616377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.616377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.616377 (E_RNA) where: Base-Base interactions energy: -375.569 where: short stacking energy: -166.093 Base-Backbone interact. energy: -1.313 local terms energy: -212.734199 where: bonds (distance) C4'-P energy: -48.911 bonds (distance) P-C4' energy: -54.081 flat angles C4'-P-C4' energy: -51.531 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -31.216 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: 47 Temperature: 1.200000 Total energy: -416.624092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.624092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.624092 (E_RNA) where: Base-Base interactions energy: -232.606 where: short stacking energy: -140.431 Base-Backbone interact. energy: -0.665 local terms energy: -183.353010 where: bonds (distance) C4'-P energy: -44.061 bonds (distance) P-C4' energy: -49.576 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -23.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -385.285095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.285095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.285095 (E_RNA) where: Base-Base interactions energy: -207.689 where: short stacking energy: -116.703 Base-Backbone interact. energy: -1.073 local terms energy: -176.523821 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -44.809 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -36.665 tors. eta vs tors. theta energy: -16.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -408.171487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.171487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.171487 (E_RNA) where: Base-Base interactions energy: -247.426 where: short stacking energy: -104.568 Base-Backbone interact. energy: -0.557 local terms energy: -160.188817 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -42.261 flat angles C4'-P-C4' energy: -37.200 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -14.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -242.107150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.107150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.107150 (E_RNA) where: Base-Base interactions energy: -92.409 where: short stacking energy: -70.638 Base-Backbone interact. energy: -0.708 local terms energy: -148.990071 where: bonds (distance) C4'-P energy: -46.007 bonds (distance) P-C4' energy: -53.062 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -1.932 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: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -839.547219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.547219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.547219 (E_RNA) where: Base-Base interactions energy: -554.173 where: short stacking energy: -247.701 Base-Backbone interact. energy: -3.564 local terms energy: -281.810373 where: bonds (distance) C4'-P energy: -54.474 bonds (distance) P-C4' energy: -53.743 flat angles C4'-P-C4' energy: -55.327 flat angles P-C4'-P energy: -43.712 tors. eta vs tors. theta energy: -74.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -776.531610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.531610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.531610 (E_RNA) where: Base-Base interactions energy: -518.510 where: short stacking energy: -207.573 Base-Backbone interact. energy: -2.940 local terms energy: -255.080771 where: bonds (distance) C4'-P energy: -52.817 bonds (distance) P-C4' energy: -62.340 flat angles C4'-P-C4' energy: -46.035 flat angles P-C4'-P energy: -37.561 tors. eta vs tors. theta energy: -56.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -774.574447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.574447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.574447 (E_RNA) where: Base-Base interactions energy: -535.666 where: short stacking energy: -246.824 Base-Backbone interact. energy: 0.440 local terms energy: -239.347605 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -46.876 flat angles C4'-P-C4' energy: -49.705 flat angles P-C4'-P energy: -36.170 tors. eta vs tors. theta energy: -66.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -746.823338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.823338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.823338 (E_RNA) where: Base-Base interactions energy: -497.354 where: short stacking energy: -231.490 Base-Backbone interact. energy: -1.361 local terms energy: -248.107985 where: bonds (distance) C4'-P energy: -50.981 bonds (distance) P-C4' energy: -48.191 flat angles C4'-P-C4' energy: -55.615 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -65.345 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: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -663.686992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.686992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.686992 (E_RNA) where: Base-Base interactions energy: -433.755 where: short stacking energy: -208.585 Base-Backbone interact. energy: -1.042 local terms energy: -228.889484 where: bonds (distance) C4'-P energy: -44.365 bonds (distance) P-C4' energy: -49.237 flat angles C4'-P-C4' energy: -52.685 flat angles P-C4'-P energy: -36.704 tors. eta vs tors. theta energy: -45.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -579.652553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.652553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.652553 (E_RNA) where: Base-Base interactions energy: -387.963 where: short stacking energy: -169.346 Base-Backbone interact. energy: 0.062 local terms energy: -191.751956 where: bonds (distance) C4'-P energy: -48.041 bonds (distance) P-C4' energy: -34.065 flat angles C4'-P-C4' energy: -51.233 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -30.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -390.174477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.174477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.174477 (E_RNA) where: Base-Base interactions energy: -246.338 where: short stacking energy: -124.838 Base-Backbone interact. energy: 1.614 local terms energy: -145.450928 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -37.506 flat angles P-C4'-P energy: -17.834 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: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -357.510710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.510710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.510710 (E_RNA) where: Base-Base interactions energy: -202.305 where: short stacking energy: -111.985 Base-Backbone interact. energy: 0.660 local terms energy: -155.865941 where: bonds (distance) C4'-P energy: -32.996 bonds (distance) P-C4' energy: -38.434 flat angles C4'-P-C4' energy: -44.168 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -14.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -365.166885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.166885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.166885 (E_RNA) where: Base-Base interactions energy: -222.409 where: short stacking energy: -98.385 Base-Backbone interact. energy: -0.915 local terms energy: -141.842176 where: bonds (distance) C4'-P energy: -33.854 bonds (distance) P-C4' energy: -42.825 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -7.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -215.709654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.709654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.709654 (E_RNA) where: Base-Base interactions energy: -83.060 where: short stacking energy: -74.779 Base-Backbone interact. energy: -1.373 local terms energy: -131.277474 where: bonds (distance) C4'-P energy: -40.751 bonds (distance) P-C4' energy: -49.552 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: 5.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -848.335377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.335377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.335377 (E_RNA) where: Base-Base interactions energy: -573.487 where: short stacking energy: -249.033 Base-Backbone interact. energy: -1.883 local terms energy: -272.965918 where: bonds (distance) C4'-P energy: -51.490 bonds (distance) P-C4' energy: -50.517 flat angles C4'-P-C4' energy: -56.373 flat angles P-C4'-P energy: -44.902 tors. eta vs tors. theta energy: -69.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -780.811219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.811219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.811219 (E_RNA) where: Base-Base interactions energy: -524.348 where: short stacking energy: -244.452 Base-Backbone interact. energy: -0.894 local terms energy: -255.569050 where: bonds (distance) C4'-P energy: -49.052 bonds (distance) P-C4' energy: -51.083 flat angles C4'-P-C4' energy: -49.287 flat angles P-C4'-P energy: -39.042 tors. eta vs tors. theta energy: -67.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -772.810956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.810956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.810956 (E_RNA) where: Base-Base interactions energy: -536.053 where: short stacking energy: -242.269 Base-Backbone interact. energy: 0.248 local terms energy: -237.006007 where: bonds (distance) C4'-P energy: -47.606 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -49.906 flat angles P-C4'-P energy: -40.070 tors. eta vs tors. theta energy: -56.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -756.024673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.024673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.024673 (E_RNA) where: Base-Base interactions energy: -535.666 where: short stacking energy: -227.526 Base-Backbone interact. energy: 0.002 local terms energy: -220.360960 where: bonds (distance) C4'-P energy: -41.083 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -50.453 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -57.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -632.466620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.466620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.466620 (E_RNA) where: Base-Base interactions energy: -427.017 where: short stacking energy: -181.791 Base-Backbone interact. energy: -0.904 local terms energy: -204.545457 where: bonds (distance) C4'-P energy: -46.090 bonds (distance) P-C4' energy: -47.559 flat angles C4'-P-C4' energy: -47.432 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -38.051 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: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -619.026879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.026879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.026879 (E_RNA) where: Base-Base interactions energy: -402.728 where: short stacking energy: -167.568 Base-Backbone interact. energy: -2.247 local terms energy: -214.051720 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -43.110 flat angles C4'-P-C4' energy: -49.357 flat angles P-C4'-P energy: -37.867 tors. eta vs tors. theta energy: -38.707 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: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -465.041691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.041691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.041691 (E_RNA) where: Base-Base interactions energy: -284.941 where: short stacking energy: -152.562 Base-Backbone interact. energy: -2.275 local terms energy: -177.825170 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -34.165 flat angles C4'-P-C4' energy: -41.290 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -402.022873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.022873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.022873 (E_RNA) where: Base-Base interactions energy: -233.482 where: short stacking energy: -132.764 Base-Backbone interact. energy: 0.973 local terms energy: -169.514541 where: bonds (distance) C4'-P energy: -45.714 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -39.597 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -16.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -387.761198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.761198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.761198 (E_RNA) where: Base-Base interactions energy: -219.756 where: short stacking energy: -120.788 Base-Backbone interact. energy: 2.794 local terms energy: -170.799216 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -44.811 flat angles C4'-P-C4' energy: -48.893 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -23.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -224.604415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.604415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.604415 (E_RNA) where: Base-Base interactions energy: -86.412 where: short stacking energy: -80.806 Base-Backbone interact. energy: -0.020 local terms energy: -138.172672 where: bonds (distance) C4'-P energy: -47.512 bonds (distance) P-C4' energy: -38.228 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -0.724 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: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -861.436061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.436061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.436061 (E_RNA) where: Base-Base interactions energy: -597.126 where: short stacking energy: -262.103 Base-Backbone interact. energy: -1.007 local terms energy: -263.303420 where: bonds (distance) C4'-P energy: -53.729 bonds (distance) P-C4' energy: -41.955 flat angles C4'-P-C4' energy: -57.655 flat angles P-C4'-P energy: -39.829 tors. eta vs tors. theta energy: -70.136 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: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -794.917960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.917960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.917960 (E_RNA) where: Base-Base interactions energy: -529.286 where: short stacking energy: -244.223 Base-Backbone interact. energy: -0.885 local terms energy: -264.746877 where: bonds (distance) C4'-P energy: -48.895 bonds (distance) P-C4' energy: -56.917 flat angles C4'-P-C4' energy: -54.444 flat angles P-C4'-P energy: -39.262 tors. eta vs tors. theta energy: -65.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -776.677101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.677101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.677101 (E_RNA) where: Base-Base interactions energy: -534.066 where: short stacking energy: -247.818 Base-Backbone interact. energy: -0.683 local terms energy: -241.928150 where: bonds (distance) C4'-P energy: -32.451 bonds (distance) P-C4' energy: -51.202 flat angles C4'-P-C4' energy: -49.873 flat angles P-C4'-P energy: -40.741 tors. eta vs tors. theta energy: -67.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -726.625120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.625120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.625120 (E_RNA) where: Base-Base interactions energy: -493.538 where: short stacking energy: -201.985 Base-Backbone interact. energy: -0.044 local terms energy: -233.042659 where: bonds (distance) C4'-P energy: -49.492 bonds (distance) P-C4' energy: -50.558 flat angles C4'-P-C4' energy: -55.803 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -666.220435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.220435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.220435 (E_RNA) where: Base-Base interactions energy: -448.854 where: short stacking energy: -218.965 Base-Backbone interact. energy: 1.104 local terms energy: -218.470677 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -41.400 flat angles C4'-P-C4' energy: -54.814 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -53.821 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: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -663.846283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.846283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.846283 (E_RNA) where: Base-Base interactions energy: -433.322 where: short stacking energy: -189.088 Base-Backbone interact. energy: 0.220 local terms energy: -230.744758 where: bonds (distance) C4'-P energy: -42.532 bonds (distance) P-C4' energy: -52.145 flat angles C4'-P-C4' energy: -47.404 flat angles P-C4'-P energy: -37.868 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -513.726707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.726707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.726707 (E_RNA) where: Base-Base interactions energy: -289.972 where: short stacking energy: -150.247 Base-Backbone interact. energy: -0.674 local terms energy: -223.080929 where: bonds (distance) C4'-P energy: -42.867 bonds (distance) P-C4' energy: -51.386 flat angles C4'-P-C4' energy: -53.710 flat angles P-C4'-P energy: -36.519 tors. eta vs tors. theta energy: -38.599 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: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -392.705224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.705224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.705224 (E_RNA) where: Base-Base interactions energy: -202.371 where: short stacking energy: -118.305 Base-Backbone interact. energy: -1.664 local terms energy: -188.670359 where: bonds (distance) C4'-P energy: -42.791 bonds (distance) P-C4' energy: -43.723 flat angles C4'-P-C4' energy: -44.112 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -27.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -394.571724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.571724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.571724 (E_RNA) where: Base-Base interactions energy: -228.422 where: short stacking energy: -119.642 Base-Backbone interact. energy: 0.767 local terms energy: -166.917036 where: bonds (distance) C4'-P energy: -44.990 bonds (distance) P-C4' energy: -42.278 flat angles C4'-P-C4' energy: -47.956 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -11.775 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: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -235.720668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.720668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.720668 (E_RNA) where: Base-Base interactions energy: -103.468 where: short stacking energy: -83.615 Base-Backbone interact. energy: 1.120 local terms energy: -133.372095 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -46.866 flat angles C4'-P-C4' energy: -44.041 flat angles P-C4'-P energy: 1.236 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: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -864.172038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.172038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.172038 (E_RNA) where: Base-Base interactions energy: -583.549 where: short stacking energy: -252.576 Base-Backbone interact. energy: -1.706 local terms energy: -278.916564 where: bonds (distance) C4'-P energy: -62.046 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -58.990 flat angles P-C4'-P energy: -40.191 tors. eta vs tors. theta energy: -72.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -788.556021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.556021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.556021 (E_RNA) where: Base-Base interactions energy: -545.249 where: short stacking energy: -239.645 Base-Backbone interact. energy: -1.692 local terms energy: -241.615653 where: bonds (distance) C4'-P energy: -47.729 bonds (distance) P-C4' energy: -49.214 flat angles C4'-P-C4' energy: -56.717 flat angles P-C4'-P energy: -34.560 tors. eta vs tors. theta energy: -53.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -769.130918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.130918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.130918 (E_RNA) where: Base-Base interactions energy: -518.857 where: short stacking energy: -222.913 Base-Backbone interact. energy: -1.246 local terms energy: -249.027502 where: bonds (distance) C4'-P energy: -44.486 bonds (distance) P-C4' energy: -50.378 flat angles C4'-P-C4' energy: -54.302 flat angles P-C4'-P energy: -36.817 tors. eta vs tors. theta energy: -63.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -740.741893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.741893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.741893 (E_RNA) where: Base-Base interactions energy: -503.248 where: short stacking energy: -215.307 Base-Backbone interact. energy: 0.927 local terms energy: -238.421486 where: bonds (distance) C4'-P energy: -42.498 bonds (distance) P-C4' energy: -52.020 flat angles C4'-P-C4' energy: -53.270 flat angles P-C4'-P energy: -37.867 tors. eta vs tors. theta energy: -52.766 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: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -697.929231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.929231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.929231 (E_RNA) where: Base-Base interactions energy: -461.135 where: short stacking energy: -222.232 Base-Backbone interact. energy: -0.606 local terms energy: -236.188617 where: bonds (distance) C4'-P energy: -47.971 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -50.013 flat angles P-C4'-P energy: -43.847 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -632.374767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.374767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.374767 (E_RNA) where: Base-Base interactions energy: -416.167 where: short stacking energy: -171.834 Base-Backbone interact. energy: -0.471 local terms energy: -215.736513 where: bonds (distance) C4'-P energy: -40.807 bonds (distance) P-C4' energy: -55.388 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -42.671 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: 51 Temperature: 1.200000 Total energy: -511.534823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.534823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.534823 (E_RNA) where: Base-Base interactions energy: -315.523 where: short stacking energy: -135.870 Base-Backbone interact. energy: 4.902 local terms energy: -200.913137 where: bonds (distance) C4'-P energy: -48.984 bonds (distance) P-C4' energy: -46.753 flat angles C4'-P-C4' energy: -46.042 flat angles P-C4'-P energy: -32.736 tors. eta vs tors. theta energy: -26.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -370.992887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.992887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.992887 (E_RNA) where: Base-Base interactions energy: -205.595 where: short stacking energy: -115.297 Base-Backbone interact. energy: 1.093 local terms energy: -166.491192 where: bonds (distance) C4'-P energy: -46.902 bonds (distance) P-C4' energy: -37.182 flat angles C4'-P-C4' energy: -43.700 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -17.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -307.021181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.021181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.021181 (E_RNA) where: Base-Base interactions energy: -151.008 where: short stacking energy: -89.107 Base-Backbone interact. energy: 3.082 local terms energy: -159.095564 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -56.102 flat angles C4'-P-C4' energy: -43.394 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -0.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -233.548104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.548104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.548104 (E_RNA) where: Base-Base interactions energy: -104.320 where: short stacking energy: -63.784 Base-Backbone interact. energy: 1.675 local terms energy: -130.902553 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -37.531 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -24.491 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: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -866.041880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.041880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.041880 (E_RNA) where: Base-Base interactions energy: -595.681 where: short stacking energy: -256.451 Base-Backbone interact. energy: -1.622 local terms energy: -268.738910 where: bonds (distance) C4'-P energy: -50.308 bonds (distance) P-C4' energy: -53.410 flat angles C4'-P-C4' energy: -57.990 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -74.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -790.498424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.498424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.498424 (E_RNA) where: Base-Base interactions energy: -532.634 where: short stacking energy: -222.189 Base-Backbone interact. energy: 0.476 local terms energy: -258.340657 where: bonds (distance) C4'-P energy: -49.483 bonds (distance) P-C4' energy: -54.381 flat angles C4'-P-C4' energy: -55.679 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -67.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -750.534565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.534565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.534565 (E_RNA) where: Base-Base interactions energy: -527.349 where: short stacking energy: -205.539 Base-Backbone interact. energy: 0.076 local terms energy: -223.260977 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -48.554 flat angles C4'-P-C4' energy: -48.160 flat angles P-C4'-P energy: -31.718 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -772.923366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.923366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.923366 (E_RNA) where: Base-Base interactions energy: -531.987 where: short stacking energy: -231.076 Base-Backbone interact. energy: -0.161 local terms energy: -240.775328 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -39.425 flat angles C4'-P-C4' energy: -59.828 flat angles P-C4'-P energy: -31.608 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: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -672.445726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.445726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.445726 (E_RNA) where: Base-Base interactions energy: -451.299 where: short stacking energy: -192.457 Base-Backbone interact. energy: -0.629 local terms energy: -220.517564 where: bonds (distance) C4'-P energy: -46.070 bonds (distance) P-C4' energy: -37.037 flat angles C4'-P-C4' energy: -50.109 flat angles P-C4'-P energy: -32.670 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: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -625.177026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.177026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.177026 (E_RNA) where: Base-Base interactions energy: -408.138 where: short stacking energy: -180.363 Base-Backbone interact. energy: -2.294 local terms energy: -214.745178 where: bonds (distance) C4'-P energy: -47.963 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -43.731 flat angles P-C4'-P energy: -38.549 tors. eta vs tors. theta energy: -43.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -462.572147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.572147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.572147 (E_RNA) where: Base-Base interactions energy: -269.894 where: short stacking energy: -123.912 Base-Backbone interact. energy: 3.569 local terms energy: -196.247805 where: bonds (distance) C4'-P energy: -37.496 bonds (distance) P-C4' energy: -45.575 flat angles C4'-P-C4' energy: -57.625 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -19.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -379.826627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.826627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.826627 (E_RNA) where: Base-Base interactions energy: -198.308 where: short stacking energy: -100.104 Base-Backbone interact. energy: 1.516 local terms energy: -183.034809 where: bonds (distance) C4'-P energy: -45.697 bonds (distance) P-C4' energy: -46.682 flat angles C4'-P-C4' energy: -49.488 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -16.629 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: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -313.282035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.282035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.282035 (E_RNA) where: Base-Base interactions energy: -162.813 where: short stacking energy: -106.256 Base-Backbone interact. energy: 0.171 local terms energy: -150.640872 where: bonds (distance) C4'-P energy: -38.652 bonds (distance) P-C4' energy: -55.517 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -15.015 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: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -244.817544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.817544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.817544 (E_RNA) where: Base-Base interactions energy: -96.289 where: short stacking energy: -87.536 Base-Backbone interact. energy: -0.762 local terms energy: -147.767117 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -46.102 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -7.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -870.658573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.658573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.658573 (E_RNA) where: Base-Base interactions energy: -600.580 where: short stacking energy: -259.351 Base-Backbone interact. energy: -2.065 local terms energy: -268.013453 where: bonds (distance) C4'-P energy: -51.282 bonds (distance) P-C4' energy: -56.672 flat angles C4'-P-C4' energy: -57.884 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -72.337 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: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -779.761765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.761765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.761765 (E_RNA) where: Base-Base interactions energy: -523.906 where: short stacking energy: -210.886 Base-Backbone interact. energy: -3.088 local terms energy: -252.767830 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -59.835 flat angles C4'-P-C4' energy: -55.670 flat angles P-C4'-P energy: -39.587 tors. eta vs tors. theta energy: -52.100 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: 53 Temperature: 1.000000 Total energy: -761.769029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.769029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.769029 (E_RNA) where: Base-Base interactions energy: -518.231 where: short stacking energy: -219.568 Base-Backbone interact. energy: -1.111 local terms energy: -242.426510 where: bonds (distance) C4'-P energy: -50.405 bonds (distance) P-C4' energy: -50.763 flat angles C4'-P-C4' energy: -50.555 flat angles P-C4'-P energy: -36.910 tors. eta vs tors. theta energy: -53.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -781.521016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.521016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.521016 (E_RNA) where: Base-Base interactions energy: -530.683 where: short stacking energy: -239.968 Base-Backbone interact. energy: 3.140 local terms energy: -253.978380 where: bonds (distance) C4'-P energy: -52.373 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -53.004 flat angles P-C4'-P energy: -33.934 tors. eta vs tors. theta energy: -70.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -707.153862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.153862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.153862 (E_RNA) where: Base-Base interactions energy: -469.431 where: short stacking energy: -208.734 Base-Backbone interact. energy: 0.406 local terms energy: -238.129741 where: bonds (distance) C4'-P energy: -39.796 bonds (distance) P-C4' energy: -56.029 flat angles C4'-P-C4' energy: -56.288 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -701.965889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.965889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.965889 (E_RNA) where: Base-Base interactions energy: -478.984 where: short stacking energy: -204.851 Base-Backbone interact. energy: -1.931 local terms energy: -221.050897 where: bonds (distance) C4'-P energy: -50.654 bonds (distance) P-C4' energy: -39.286 flat angles C4'-P-C4' energy: -49.620 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -47.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -485.141991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.141991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.141991 (E_RNA) where: Base-Base interactions energy: -292.187 where: short stacking energy: -151.675 Base-Backbone interact. energy: -0.728 local terms energy: -192.226763 where: bonds (distance) C4'-P energy: -44.602 bonds (distance) P-C4' energy: -50.375 flat angles C4'-P-C4' energy: -44.598 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -23.735 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: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -378.548554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.548554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.548554 (E_RNA) where: Base-Base interactions energy: -200.960 where: short stacking energy: -116.862 Base-Backbone interact. energy: -0.499 local terms energy: -177.089385 where: bonds (distance) C4'-P energy: -41.158 bonds (distance) P-C4' energy: -54.827 flat angles C4'-P-C4' energy: -44.152 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -13.776 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: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -328.351526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.351526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.351526 (E_RNA) where: Base-Base interactions energy: -169.544 where: short stacking energy: -88.839 Base-Backbone interact. energy: -1.181 local terms energy: -157.626120 where: bonds (distance) C4'-P energy: -40.329 bonds (distance) P-C4' energy: -49.201 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -1.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -238.054354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.054354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.054354 (E_RNA) where: Base-Base interactions energy: -80.060 where: short stacking energy: -77.911 Base-Backbone interact. energy: 0.673 local terms energy: -158.667621 where: bonds (distance) C4'-P energy: -45.859 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -43.475 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -0.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -859.975845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.975845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.975845 (E_RNA) where: Base-Base interactions energy: -605.185 where: short stacking energy: -248.115 Base-Backbone interact. energy: -2.799 local terms energy: -251.992086 where: bonds (distance) C4'-P energy: -47.993 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -57.653 flat angles P-C4'-P energy: -35.314 tors. eta vs tors. theta energy: -69.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -763.563304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.563304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.563304 (E_RNA) where: Base-Base interactions energy: -523.469 where: short stacking energy: -201.698 Base-Backbone interact. energy: -0.972 local terms energy: -239.121882 where: bonds (distance) C4'-P energy: -48.755 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -55.112 flat angles P-C4'-P energy: -39.519 tors. eta vs tors. theta energy: -53.697 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: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -786.853293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.853293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.853293 (E_RNA) where: Base-Base interactions energy: -535.769 where: short stacking energy: -227.518 Base-Backbone interact. energy: -1.860 local terms energy: -249.225145 where: bonds (distance) C4'-P energy: -48.430 bonds (distance) P-C4' energy: -53.156 flat angles C4'-P-C4' energy: -58.413 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -64.586 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: 54 Temperature: 1.050000 Total energy: -737.808824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.808824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.808824 (E_RNA) where: Base-Base interactions energy: -507.194 where: short stacking energy: -231.103 Base-Backbone interact. energy: -0.271 local terms energy: -230.344137 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -52.490 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: -59.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -717.165903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.165903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.165903 (E_RNA) where: Base-Base interactions energy: -493.262 where: short stacking energy: -215.389 Base-Backbone interact. energy: 0.193 local terms energy: -224.096794 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -41.263 flat angles C4'-P-C4' energy: -42.952 flat angles P-C4'-P energy: -36.296 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: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -673.274789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.274789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.274789 (E_RNA) where: Base-Base interactions energy: -443.947 where: short stacking energy: -181.262 Base-Backbone interact. energy: -1.834 local terms energy: -227.493834 where: bonds (distance) C4'-P energy: -42.278 bonds (distance) P-C4' energy: -48.979 flat angles C4'-P-C4' energy: -55.178 flat angles P-C4'-P energy: -36.684 tors. eta vs tors. theta energy: -44.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -566.863204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.863204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.863204 (E_RNA) where: Base-Base interactions energy: -356.671 where: short stacking energy: -161.470 Base-Backbone interact. energy: -1.536 local terms energy: -208.656722 where: bonds (distance) C4'-P energy: -53.490 bonds (distance) P-C4' energy: -39.295 flat angles C4'-P-C4' energy: -43.015 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -41.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -375.508200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.508200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.508200 (E_RNA) where: Base-Base interactions energy: -214.703 where: short stacking energy: -113.204 Base-Backbone interact. energy: 2.073 local terms energy: -162.877853 where: bonds (distance) C4'-P energy: -44.972 bonds (distance) P-C4' energy: -37.899 flat angles C4'-P-C4' energy: -51.318 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -8.337 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: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -326.104254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.104254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.104254 (E_RNA) where: Base-Base interactions energy: -176.735 where: short stacking energy: -101.942 Base-Backbone interact. energy: -1.374 local terms energy: -147.995629 where: bonds (distance) C4'-P energy: -45.994 bonds (distance) P-C4' energy: -41.718 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -10.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -246.800479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.800479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.800479 (E_RNA) where: Base-Base interactions energy: -87.800 where: short stacking energy: -83.281 Base-Backbone interact. energy: -0.469 local terms energy: -158.531080 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -40.299 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -34.574 tors. eta vs tors. theta energy: 2.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -873.504108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.504108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.504108 (E_RNA) where: Base-Base interactions energy: -598.225 where: short stacking energy: -249.371 Base-Backbone interact. energy: -4.660 local terms energy: -270.619842 where: bonds (distance) C4'-P energy: -52.406 bonds (distance) P-C4' energy: -50.614 flat angles C4'-P-C4' energy: -53.020 flat angles P-C4'-P energy: -48.176 tors. eta vs tors. theta energy: -66.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -807.033599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.033599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.033599 (E_RNA) where: Base-Base interactions energy: -544.753 where: short stacking energy: -234.096 Base-Backbone interact. energy: -1.976 local terms energy: -260.304792 where: bonds (distance) C4'-P energy: -57.027 bonds (distance) P-C4' energy: -52.050 flat angles C4'-P-C4' energy: -57.397 flat angles P-C4'-P energy: -36.399 tors. eta vs tors. theta energy: -57.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -805.080055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.080055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.080055 (E_RNA) where: Base-Base interactions energy: -562.848 where: short stacking energy: -233.892 Base-Backbone interact. energy: -0.482 local terms energy: -241.750207 where: bonds (distance) C4'-P energy: -49.122 bonds (distance) P-C4' energy: -44.880 flat angles C4'-P-C4' energy: -56.529 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -60.844 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: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -771.797550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.797550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.797550 (E_RNA) where: Base-Base interactions energy: -528.490 where: short stacking energy: -221.510 Base-Backbone interact. energy: -1.567 local terms energy: -241.741166 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -51.271 flat angles C4'-P-C4' energy: -51.378 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -62.357 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: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -707.389473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.389473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.389473 (E_RNA) where: Base-Base interactions energy: -481.057 where: short stacking energy: -205.722 Base-Backbone interact. energy: -1.920 local terms energy: -224.412691 where: bonds (distance) C4'-P energy: -55.093 bonds (distance) P-C4' energy: -48.043 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -631.044995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.044995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.044995 (E_RNA) where: Base-Base interactions energy: -421.928 where: short stacking energy: -179.420 Base-Backbone interact. energy: -0.441 local terms energy: -208.675828 where: bonds (distance) C4'-P energy: -44.724 bonds (distance) P-C4' energy: -48.052 flat angles C4'-P-C4' energy: -48.766 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -38.015 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: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -617.307807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.307807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.307807 (E_RNA) where: Base-Base interactions energy: -395.323 where: short stacking energy: -163.828 Base-Backbone interact. energy: -1.634 local terms energy: -220.351352 where: bonds (distance) C4'-P energy: -53.539 bonds (distance) P-C4' energy: -49.253 flat angles C4'-P-C4' energy: -54.892 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -38.580 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: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -361.637956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.637956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.637956 (E_RNA) where: Base-Base interactions energy: -199.399 where: short stacking energy: -122.853 Base-Backbone interact. energy: -2.989 local terms energy: -159.249902 where: bonds (distance) C4'-P energy: -35.542 bonds (distance) P-C4' energy: -41.096 flat angles C4'-P-C4' energy: -38.783 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -20.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -360.912851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.912851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.912851 (E_RNA) where: Base-Base interactions energy: -203.282 where: short stacking energy: -97.487 Base-Backbone interact. energy: -1.520 local terms energy: -156.111144 where: bonds (distance) C4'-P energy: -48.458 bonds (distance) P-C4' energy: -51.355 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -2.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -238.739973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.739973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.739973 (E_RNA) where: Base-Base interactions energy: -123.470 where: short stacking energy: -83.452 Base-Backbone interact. energy: -0.782 local terms energy: -114.488082 where: bonds (distance) C4'-P energy: -35.843 bonds (distance) P-C4' energy: -41.877 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -8.321 tors. eta vs tors. theta energy: 2.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -858.738152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.738152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.738152 (E_RNA) where: Base-Base interactions energy: -594.612 where: short stacking energy: -253.699 Base-Backbone interact. energy: -0.851 local terms energy: -263.274506 where: bonds (distance) C4'-P energy: -51.091 bonds (distance) P-C4' energy: -47.204 flat angles C4'-P-C4' energy: -60.165 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -72.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -779.240514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.240514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.240514 (E_RNA) where: Base-Base interactions energy: -526.647 where: short stacking energy: -231.550 Base-Backbone interact. energy: 0.916 local terms energy: -253.509074 where: bonds (distance) C4'-P energy: -46.672 bonds (distance) P-C4' energy: -48.964 flat angles C4'-P-C4' energy: -53.116 flat angles P-C4'-P energy: -39.929 tors. eta vs tors. theta energy: -64.828 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: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -779.287137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.287137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.287137 (E_RNA) where: Base-Base interactions energy: -524.261 where: short stacking energy: -226.901 Base-Backbone interact. energy: -1.399 local terms energy: -253.627260 where: bonds (distance) C4'-P energy: -44.891 bonds (distance) P-C4' energy: -54.419 flat angles C4'-P-C4' energy: -55.652 flat angles P-C4'-P energy: -40.215 tors. eta vs tors. theta energy: -58.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -775.329104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.329104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.329104 (E_RNA) where: Base-Base interactions energy: -514.026 where: short stacking energy: -222.946 Base-Backbone interact. energy: 0.183 local terms energy: -261.486201 where: bonds (distance) C4'-P energy: -49.306 bonds (distance) P-C4' energy: -47.491 flat angles C4'-P-C4' energy: -49.513 flat angles P-C4'-P energy: -42.791 tors. eta vs tors. theta energy: -72.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -684.661341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.661341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.661341 (E_RNA) where: Base-Base interactions energy: -459.726 where: short stacking energy: -200.432 Base-Backbone interact. energy: 3.047 local terms energy: -227.981663 where: bonds (distance) C4'-P energy: -42.673 bonds (distance) P-C4' energy: -49.414 flat angles C4'-P-C4' energy: -52.401 flat angles P-C4'-P energy: -29.772 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: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -608.675990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.675990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.675990 (E_RNA) where: Base-Base interactions energy: -406.805 where: short stacking energy: -170.020 Base-Backbone interact. energy: -0.747 local terms energy: -201.123826 where: bonds (distance) C4'-P energy: -46.450 bonds (distance) P-C4' energy: -37.835 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -30.699 tors. eta vs tors. theta energy: -41.663 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: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -616.580684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.580684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.580684 (E_RNA) where: Base-Base interactions energy: -407.362 where: short stacking energy: -188.926 Base-Backbone interact. energy: -0.697 local terms energy: -208.522109 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -42.496 flat angles C4'-P-C4' energy: -45.140 flat angles P-C4'-P energy: -38.724 tors. eta vs tors. theta energy: -44.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -345.991486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.991486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.991486 (E_RNA) where: Base-Base interactions energy: -174.306 where: short stacking energy: -114.698 Base-Backbone interact. energy: -0.595 local terms energy: -171.090378 where: bonds (distance) C4'-P energy: -42.667 bonds (distance) P-C4' energy: -50.754 flat angles C4'-P-C4' energy: -38.547 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -11.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -322.851703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.851703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.851703 (E_RNA) where: Base-Base interactions energy: -157.624 where: short stacking energy: -100.302 Base-Backbone interact. energy: -0.781 local terms energy: -164.446840 where: bonds (distance) C4'-P energy: -48.413 bonds (distance) P-C4' energy: -43.610 flat angles C4'-P-C4' energy: -43.717 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -2.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -247.506020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.506020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.506020 (E_RNA) where: Base-Base interactions energy: -96.901 where: short stacking energy: -65.758 Base-Backbone interact. energy: 1.241 local terms energy: -151.845147 where: bonds (distance) C4'-P energy: -40.728 bonds (distance) P-C4' energy: -55.656 flat angles C4'-P-C4' energy: -41.228 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: 0.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -862.778170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.778170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.778170 (E_RNA) where: Base-Base interactions energy: -575.949 where: short stacking energy: -253.798 Base-Backbone interact. energy: -1.637 local terms energy: -285.192410 where: bonds (distance) C4'-P energy: -54.467 bonds (distance) P-C4' energy: -54.735 flat angles C4'-P-C4' energy: -61.608 flat angles P-C4'-P energy: -41.309 tors. eta vs tors. theta energy: -73.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -777.442335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.442335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.442335 (E_RNA) where: Base-Base interactions energy: -532.613 where: short stacking energy: -221.760 Base-Backbone interact. energy: -2.299 local terms energy: -242.530525 where: bonds (distance) C4'-P energy: -45.777 bonds (distance) P-C4' energy: -45.764 flat angles C4'-P-C4' energy: -52.685 flat angles P-C4'-P energy: -39.686 tors. eta vs tors. theta energy: -58.619 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: 3, replica: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -755.313190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.313190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.313190 (E_RNA) where: Base-Base interactions energy: -516.907 where: short stacking energy: -222.214 Base-Backbone interact. energy: 6.175 local terms energy: -244.580840 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -49.135 flat angles C4'-P-C4' energy: -52.348 flat angles P-C4'-P energy: -39.757 tors. eta vs tors. theta energy: -59.974 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: 57 Temperature: 1.050000 Total energy: -758.221130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.221130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.221130 (E_RNA) where: Base-Base interactions energy: -513.222 where: short stacking energy: -234.735 Base-Backbone interact. energy: -0.428 local terms energy: -244.571793 where: bonds (distance) C4'-P energy: -50.177 bonds (distance) P-C4' energy: -47.517 flat angles C4'-P-C4' energy: -42.225 flat angles P-C4'-P energy: -35.850 tors. eta vs tors. theta energy: -68.803 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: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -696.916280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.916280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.916280 (E_RNA) where: Base-Base interactions energy: -448.340 where: short stacking energy: -210.656 Base-Backbone interact. energy: -1.016 local terms energy: -247.560553 where: bonds (distance) C4'-P energy: -49.726 bonds (distance) P-C4' energy: -50.242 flat angles C4'-P-C4' energy: -56.273 flat angles P-C4'-P energy: -31.254 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: 6, replica: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -608.495570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.495570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.495570 (E_RNA) where: Base-Base interactions energy: -403.843 where: short stacking energy: -192.867 Base-Backbone interact. energy: -0.238 local terms energy: -204.414797 where: bonds (distance) C4'-P energy: -41.039 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -49.146 flat angles P-C4'-P energy: -32.043 tors. eta vs tors. theta energy: -44.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -619.506942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.506942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.506942 (E_RNA) where: Base-Base interactions energy: -424.872 where: short stacking energy: -205.055 Base-Backbone interact. energy: -0.811 local terms energy: -193.823578 where: bonds (distance) C4'-P energy: -43.668 bonds (distance) P-C4' energy: -37.630 flat angles C4'-P-C4' energy: -44.538 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -42.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -363.026168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.026168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.026168 (E_RNA) where: Base-Base interactions energy: -187.755 where: short stacking energy: -101.091 Base-Backbone interact. energy: 0.296 local terms energy: -175.566932 where: bonds (distance) C4'-P energy: -46.115 bonds (distance) P-C4' energy: -52.047 flat angles C4'-P-C4' energy: -41.435 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -14.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -366.355397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.355397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.355397 (E_RNA) where: Base-Base interactions energy: -214.118 where: short stacking energy: -108.649 Base-Backbone interact. energy: 3.547 local terms energy: -155.784024 where: bonds (distance) C4'-P energy: -41.773 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -40.698 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -19.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -229.329114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.329114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.329114 (E_RNA) where: Base-Base interactions energy: -93.991 where: short stacking energy: -70.055 Base-Backbone interact. energy: -0.868 local terms energy: -134.469692 where: bonds (distance) C4'-P energy: -39.357 bonds (distance) P-C4' energy: -50.210 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: 6.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -837.877293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.877293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.877293 (E_RNA) where: Base-Base interactions energy: -574.470 where: short stacking energy: -249.262 Base-Backbone interact. energy: -0.386 local terms energy: -263.021187 where: bonds (distance) C4'-P energy: -42.725 bonds (distance) P-C4' energy: -48.592 flat angles C4'-P-C4' energy: -57.167 flat angles P-C4'-P energy: -35.333 tors. eta vs tors. theta energy: -79.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -782.473048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.473048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.473048 (E_RNA) where: Base-Base interactions energy: -527.459 where: short stacking energy: -246.108 Base-Backbone interact. energy: -1.993 local terms energy: -253.020752 where: bonds (distance) C4'-P energy: -48.754 bonds (distance) P-C4' energy: -49.168 flat angles C4'-P-C4' energy: -58.129 flat angles P-C4'-P energy: -31.972 tors. eta vs tors. theta energy: -64.998 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: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -778.910111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.910111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.910111 (E_RNA) where: Base-Base interactions energy: -534.015 where: short stacking energy: -212.666 Base-Backbone interact. energy: 2.072 local terms energy: -246.967397 where: bonds (distance) C4'-P energy: -47.109 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -63.846 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -61.104 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: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -803.832240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.832240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.832240 (E_RNA) where: Base-Base interactions energy: -559.002 where: short stacking energy: -257.388 Base-Backbone interact. energy: -0.088 local terms energy: -244.741366 where: bonds (distance) C4'-P energy: -42.707 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -49.272 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -74.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -695.045421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.045421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.045421 (E_RNA) where: Base-Base interactions energy: -456.777 where: short stacking energy: -215.490 Base-Backbone interact. energy: -0.892 local terms energy: -237.376291 where: bonds (distance) C4'-P energy: -43.631 bonds (distance) P-C4' energy: -50.670 flat angles C4'-P-C4' energy: -52.420 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -56.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -636.699991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.699991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.699991 (E_RNA) where: Base-Base interactions energy: -398.865 where: short stacking energy: -186.658 Base-Backbone interact. energy: 3.093 local terms energy: -240.928669 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -54.297 flat angles C4'-P-C4' energy: -49.080 flat angles P-C4'-P energy: -30.016 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: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -584.014277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.014277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.014277 (E_RNA) where: Base-Base interactions energy: -385.355 where: short stacking energy: -155.491 Base-Backbone interact. energy: 0.097 local terms energy: -198.757093 where: bonds (distance) C4'-P energy: -45.404 bonds (distance) P-C4' energy: -44.181 flat angles C4'-P-C4' energy: -45.016 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -30.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -332.433794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.433794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.433794 (E_RNA) where: Base-Base interactions energy: -156.800 where: short stacking energy: -103.858 Base-Backbone interact. energy: -0.901 local terms energy: -174.733366 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -45.880 flat angles C4'-P-C4' energy: -48.618 flat angles P-C4'-P energy: -31.695 tors. eta vs tors. theta energy: -12.196 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: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -363.607869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.607869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.607869 (E_RNA) where: Base-Base interactions energy: -209.813 where: short stacking energy: -99.611 Base-Backbone interact. energy: 0.462 local terms energy: -154.257013 where: bonds (distance) C4'-P energy: -50.791 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -4.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -220.884609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.884609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.884609 (E_RNA) where: Base-Base interactions energy: -77.540 where: short stacking energy: -75.445 Base-Backbone interact. energy: 0.295 local terms energy: -143.639590 where: bonds (distance) C4'-P energy: -44.413 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: 6.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -856.401857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.401857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.401857 (E_RNA) where: Base-Base interactions energy: -584.877 where: short stacking energy: -250.084 Base-Backbone interact. energy: 1.959 local terms energy: -273.483595 where: bonds (distance) C4'-P energy: -48.350 bonds (distance) P-C4' energy: -54.942 flat angles C4'-P-C4' energy: -58.795 flat angles P-C4'-P energy: -39.552 tors. eta vs tors. theta energy: -71.845 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: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -778.813844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.813844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.813844 (E_RNA) where: Base-Base interactions energy: -516.739 where: short stacking energy: -224.074 Base-Backbone interact. energy: -0.614 local terms energy: -261.461163 where: bonds (distance) C4'-P energy: -53.534 bonds (distance) P-C4' energy: -48.941 flat angles C4'-P-C4' energy: -54.619 flat angles P-C4'-P energy: -39.123 tors. eta vs tors. theta energy: -65.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -749.982761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.982761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.982761 (E_RNA) where: Base-Base interactions energy: -512.147 where: short stacking energy: -216.215 Base-Backbone interact. energy: -1.751 local terms energy: -236.084582 where: bonds (distance) C4'-P energy: -49.544 bonds (distance) P-C4' energy: -49.004 flat angles C4'-P-C4' energy: -52.719 flat angles P-C4'-P energy: -33.840 tors. eta vs tors. theta energy: -50.978 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: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -796.634267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.634267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.634267 (E_RNA) where: Base-Base interactions energy: -526.882 where: short stacking energy: -242.454 Base-Backbone interact. energy: -1.489 local terms energy: -268.263305 where: bonds (distance) C4'-P energy: -46.145 bonds (distance) P-C4' energy: -55.397 flat angles C4'-P-C4' energy: -53.896 flat angles P-C4'-P energy: -34.799 tors. eta vs tors. theta energy: -78.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -700.675806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.675806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.675806 (E_RNA) where: Base-Base interactions energy: -470.384 where: short stacking energy: -211.662 Base-Backbone interact. energy: 2.856 local terms energy: -233.147633 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -46.023 flat angles P-C4'-P energy: -36.697 tors. eta vs tors. theta energy: -61.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -628.437853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.437853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.437853 (E_RNA) where: Base-Base interactions energy: -408.485 where: short stacking energy: -188.873 Base-Backbone interact. energy: -0.729 local terms energy: -219.223419 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -54.813 flat angles C4'-P-C4' energy: -45.149 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -644.171518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.171518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.171518 (E_RNA) where: Base-Base interactions energy: -427.915 where: short stacking energy: -183.899 Base-Backbone interact. energy: 1.198 local terms energy: -217.454214 where: bonds (distance) C4'-P energy: -45.740 bonds (distance) P-C4' energy: -48.920 flat angles C4'-P-C4' energy: -50.773 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -42.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -414.174917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.174917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.174917 (E_RNA) where: Base-Base interactions energy: -240.042 where: short stacking energy: -122.236 Base-Backbone interact. energy: -2.807 local terms energy: -171.326315 where: bonds (distance) C4'-P energy: -38.509 bonds (distance) P-C4' energy: -49.806 flat angles C4'-P-C4' energy: -45.162 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -9.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -332.145540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.145540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.145540 (E_RNA) where: Base-Base interactions energy: -170.464 where: short stacking energy: -91.718 Base-Backbone interact. energy: -1.297 local terms energy: -160.383964 where: bonds (distance) C4'-P energy: -44.173 bonds (distance) P-C4' energy: -47.402 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -19.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -224.023881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.023881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.023881 (E_RNA) where: Base-Base interactions energy: -71.953 where: short stacking energy: -52.642 Base-Backbone interact. energy: -1.026 local terms energy: -151.044924 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -52.028 flat angles C4'-P-C4' energy: -39.737 flat angles P-C4'-P energy: -31.809 tors. eta vs tors. theta energy: 12.823 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: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -866.619525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.619525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.619525 (E_RNA) where: Base-Base interactions energy: -603.266 where: short stacking energy: -266.012 Base-Backbone interact. energy: -0.977 local terms energy: -262.375928 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -49.628 flat angles C4'-P-C4' energy: -59.252 flat angles P-C4'-P energy: -35.393 tors. eta vs tors. theta energy: -75.631 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: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -818.245749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.245749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.245749 (E_RNA) where: Base-Base interactions energy: -552.687 where: short stacking energy: -247.082 Base-Backbone interact. energy: -1.390 local terms energy: -264.169610 where: bonds (distance) C4'-P energy: -48.970 bonds (distance) P-C4' energy: -51.779 flat angles C4'-P-C4' energy: -58.374 flat angles P-C4'-P energy: -30.867 tors. eta vs tors. theta energy: -74.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -767.883310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.883310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.883310 (E_RNA) where: Base-Base interactions energy: -522.650 where: short stacking energy: -233.854 Base-Backbone interact. energy: -1.640 local terms energy: -243.593088 where: bonds (distance) C4'-P energy: -49.127 bonds (distance) P-C4' energy: -46.059 flat angles C4'-P-C4' energy: -51.929 flat angles P-C4'-P energy: -36.126 tors. eta vs tors. theta energy: -60.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -794.493475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.493475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.493475 (E_RNA) where: Base-Base interactions energy: -551.742 where: short stacking energy: -249.677 Base-Backbone interact. energy: 0.471 local terms energy: -243.222932 where: bonds (distance) C4'-P energy: -44.166 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -51.468 flat angles P-C4'-P energy: -32.928 tors. eta vs tors. theta energy: -69.766 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: 5, replica: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -699.626823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.626823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.626823 (E_RNA) where: Base-Base interactions energy: -474.589 where: short stacking energy: -221.137 Base-Backbone interact. energy: -0.294 local terms energy: -224.744020 where: bonds (distance) C4'-P energy: -37.139 bonds (distance) P-C4' energy: -52.942 flat angles C4'-P-C4' energy: -48.149 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -56.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -621.665934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.665934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.665934 (E_RNA) where: Base-Base interactions energy: -405.391 where: short stacking energy: -176.443 Base-Backbone interact. energy: -1.110 local terms energy: -215.165517 where: bonds (distance) C4'-P energy: -44.522 bonds (distance) P-C4' energy: -52.720 flat angles C4'-P-C4' energy: -52.003 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -38.335 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: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -598.883491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.883491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.883491 (E_RNA) where: Base-Base interactions energy: -383.918 where: short stacking energy: -165.179 Base-Backbone interact. energy: 0.761 local terms energy: -215.726923 where: bonds (distance) C4'-P energy: -46.850 bonds (distance) P-C4' energy: -46.715 flat angles C4'-P-C4' energy: -45.899 flat angles P-C4'-P energy: -34.040 tors. eta vs tors. theta energy: -42.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -457.916103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.916103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.916103 (E_RNA) where: Base-Base interactions energy: -291.921 where: short stacking energy: -145.932 Base-Backbone interact. energy: -0.712 local terms energy: -165.282988 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -42.914 flat angles C4'-P-C4' energy: -39.741 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -24.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -353.063283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.063283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.063283 (E_RNA) where: Base-Base interactions energy: -173.849 where: short stacking energy: -100.181 Base-Backbone interact. energy: 0.206 local terms energy: -179.420460 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -51.002 flat angles C4'-P-C4' energy: -56.948 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -14.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -216.383609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.383609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.383609 (E_RNA) where: Base-Base interactions energy: -91.868 where: short stacking energy: -85.150 Base-Backbone interact. energy: 2.836 local terms energy: -127.350982 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -46.205 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: 4.077 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: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -858.607298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.607298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.607298 (E_RNA) where: Base-Base interactions energy: -575.598 where: short stacking energy: -270.153 Base-Backbone interact. energy: -1.173 local terms energy: -281.836271 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -54.044 flat angles C4'-P-C4' energy: -65.006 flat angles P-C4'-P energy: -44.840 tors. eta vs tors. theta energy: -77.415 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: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -828.852305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.852305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.852305 (E_RNA) where: Base-Base interactions energy: -572.965 where: short stacking energy: -242.551 Base-Backbone interact. energy: -0.836 local terms energy: -255.051004 where: bonds (distance) C4'-P energy: -42.180 bonds (distance) P-C4' energy: -56.104 flat angles C4'-P-C4' energy: -55.631 flat angles P-C4'-P energy: -31.982 tors. eta vs tors. theta energy: -69.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -771.865083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.865083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.865083 (E_RNA) where: Base-Base interactions energy: -536.753 where: short stacking energy: -218.559 Base-Backbone interact. energy: -2.587 local terms energy: -232.524853 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -44.713 flat angles C4'-P-C4' energy: -50.890 flat angles P-C4'-P energy: -37.398 tors. eta vs tors. theta energy: -57.051 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: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -796.983945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.983945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.983945 (E_RNA) where: Base-Base interactions energy: -546.156 where: short stacking energy: -244.518 Base-Backbone interact. energy: -1.104 local terms energy: -249.724510 where: bonds (distance) C4'-P energy: -54.707 bonds (distance) P-C4' energy: -47.095 flat angles C4'-P-C4' energy: -54.685 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -65.556 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: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -725.475077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.475077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.475077 (E_RNA) where: Base-Base interactions energy: -495.216 where: short stacking energy: -236.369 Base-Backbone interact. energy: -0.096 local terms energy: -230.163403 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -40.747 flat angles C4'-P-C4' energy: -53.754 flat angles P-C4'-P energy: -36.415 tors. eta vs tors. theta energy: -60.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -639.810591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.810591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.810591 (E_RNA) where: Base-Base interactions energy: -414.372 where: short stacking energy: -195.170 Base-Backbone interact. energy: -0.402 local terms energy: -225.036317 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -50.002 flat angles C4'-P-C4' energy: -48.214 flat angles P-C4'-P energy: -36.867 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: 7, replica: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -616.501381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.501381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.501381 (E_RNA) where: Base-Base interactions energy: -424.826 where: short stacking energy: -178.051 Base-Backbone interact. energy: -3.177 local terms energy: -188.497887 where: bonds (distance) C4'-P energy: -38.466 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -37.120 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -330.020719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.020719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.020719 (E_RNA) where: Base-Base interactions energy: -177.943 where: short stacking energy: -87.220 Base-Backbone interact. energy: -1.028 local terms energy: -151.049489 where: bonds (distance) C4'-P energy: -46.689 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -8.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -441.295533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.295533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.295533 (E_RNA) where: Base-Base interactions energy: -265.157 where: short stacking energy: -137.493 Base-Backbone interact. energy: -0.269 local terms energy: -175.869288 where: bonds (distance) C4'-P energy: -33.021 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -44.049 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -30.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -233.185669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.185669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.185669 (E_RNA) where: Base-Base interactions energy: -89.748 where: short stacking energy: -74.394 Base-Backbone interact. energy: -0.669 local terms energy: -142.768270 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -55.432 flat angles C4'-P-C4' energy: -38.208 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: 0.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -848.705877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.705877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.705877 (E_RNA) where: Base-Base interactions energy: -560.789 where: short stacking energy: -247.487 Base-Backbone interact. energy: -5.303 local terms energy: -282.614401 where: bonds (distance) C4'-P energy: -55.305 bonds (distance) P-C4' energy: -48.812 flat angles C4'-P-C4' energy: -56.708 flat angles P-C4'-P energy: -47.127 tors. eta vs tors. theta energy: -74.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -810.268464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.268464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.268464 (E_RNA) where: Base-Base interactions energy: -540.029 where: short stacking energy: -240.077 Base-Backbone interact. energy: -1.751 local terms energy: -268.488703 where: bonds (distance) C4'-P energy: -54.836 bonds (distance) P-C4' energy: -58.684 flat angles C4'-P-C4' energy: -48.695 flat angles P-C4'-P energy: -41.781 tors. eta vs tors. theta energy: -64.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -823.585888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.585888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.585888 (E_RNA) where: Base-Base interactions energy: -557.579 where: short stacking energy: -237.798 Base-Backbone interact. energy: -0.672 local terms energy: -265.334471 where: bonds (distance) C4'-P energy: -49.785 bonds (distance) P-C4' energy: -46.558 flat angles C4'-P-C4' energy: -58.426 flat angles P-C4'-P energy: -41.433 tors. eta vs tors. theta energy: -69.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -759.642367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.642367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.642367 (E_RNA) where: Base-Base interactions energy: -536.715 where: short stacking energy: -220.300 Base-Backbone interact. energy: -3.541 local terms energy: -219.386346 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -57.637 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -56.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -692.543423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.543423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.543423 (E_RNA) where: Base-Base interactions energy: -468.167 where: short stacking energy: -236.453 Base-Backbone interact. energy: -0.716 local terms energy: -223.660849 where: bonds (distance) C4'-P energy: -37.313 bonds (distance) P-C4' energy: -54.401 flat angles C4'-P-C4' energy: -54.047 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -57.856 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: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -682.335162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.335162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.335162 (E_RNA) where: Base-Base interactions energy: -442.324 where: short stacking energy: -183.032 Base-Backbone interact. energy: -0.723 local terms energy: -239.288069 where: bonds (distance) C4'-P energy: -46.596 bonds (distance) P-C4' energy: -52.439 flat angles C4'-P-C4' energy: -53.108 flat angles P-C4'-P energy: -41.251 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -577.297852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.297852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.297852 (E_RNA) where: Base-Base interactions energy: -370.827 where: short stacking energy: -163.179 Base-Backbone interact. energy: -0.510 local terms energy: -205.961114 where: bonds (distance) C4'-P energy: -47.224 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -51.559 flat angles P-C4'-P energy: -37.007 tors. eta vs tors. theta energy: -27.490 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: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -376.594000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.594000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.594000 (E_RNA) where: Base-Base interactions energy: -206.983 where: short stacking energy: -114.360 Base-Backbone interact. energy: 0.389 local terms energy: -170.000169 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -38.008 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -6.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -257.576696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.576696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.576696 (E_RNA) where: Base-Base interactions energy: -119.472 where: short stacking energy: -80.825 Base-Backbone interact. energy: -1.107 local terms energy: -136.998053 where: bonds (distance) C4'-P energy: -35.458 bonds (distance) P-C4' energy: -40.440 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: 5.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -436.803112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.803112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.803112 (E_RNA) where: Base-Base interactions energy: -254.907 where: short stacking energy: -140.003 Base-Backbone interact. energy: -1.088 local terms energy: -180.808438 where: bonds (distance) C4'-P energy: -34.846 bonds (distance) P-C4' energy: -52.588 flat angles C4'-P-C4' energy: -45.314 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -26.356 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: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -840.243512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.243512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.243512 (E_RNA) where: Base-Base interactions energy: -559.183 where: short stacking energy: -264.903 Base-Backbone interact. energy: -1.151 local terms energy: -279.910324 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -55.403 flat angles C4'-P-C4' energy: -58.931 flat angles P-C4'-P energy: -43.322 tors. eta vs tors. theta energy: -76.464 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: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -907.416051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.416051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.416051 (E_RNA) where: Base-Base interactions energy: -633.775 where: short stacking energy: -294.963 Base-Backbone interact. energy: -1.169 local terms energy: -272.472094 where: bonds (distance) C4'-P energy: -49.356 bonds (distance) P-C4' energy: -52.190 flat angles C4'-P-C4' energy: -54.542 flat angles P-C4'-P energy: -34.417 tors. eta vs tors. theta energy: -81.967 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: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -784.631841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.631841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.631841 (E_RNA) where: Base-Base interactions energy: -525.867 where: short stacking energy: -232.789 Base-Backbone interact. energy: -0.855 local terms energy: -257.909580 where: bonds (distance) C4'-P energy: -46.196 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -56.997 flat angles P-C4'-P energy: -45.737 tors. eta vs tors. theta energy: -61.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -751.124031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.124031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.124031 (E_RNA) where: Base-Base interactions energy: -526.432 where: short stacking energy: -225.510 Base-Backbone interact. energy: -0.152 local terms energy: -224.539735 where: bonds (distance) C4'-P energy: -40.766 bonds (distance) P-C4' energy: -38.642 flat angles C4'-P-C4' energy: -53.035 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -57.853 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: 63 Temperature: 1.100000 Total energy: -699.156302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.156302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.156302 (E_RNA) where: Base-Base interactions energy: -476.662 where: short stacking energy: -222.830 Base-Backbone interact. energy: -1.642 local terms energy: -220.852361 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -50.706 flat angles C4'-P-C4' energy: -50.205 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -57.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -614.551771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.551771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.551771 (E_RNA) where: Base-Base interactions energy: -402.100 where: short stacking energy: -188.340 Base-Backbone interact. energy: 0.728 local terms energy: -213.179154 where: bonds (distance) C4'-P energy: -46.744 bonds (distance) P-C4' energy: -40.920 flat angles C4'-P-C4' energy: -51.896 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -656.249581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.249581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.249581 (E_RNA) where: Base-Base interactions energy: -417.621 where: short stacking energy: -175.460 Base-Backbone interact. energy: -0.192 local terms energy: -238.436353 where: bonds (distance) C4'-P energy: -50.508 bonds (distance) P-C4' energy: -54.588 flat angles C4'-P-C4' energy: -51.344 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -386.439920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.439920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.439920 (E_RNA) where: Base-Base interactions energy: -211.085 where: short stacking energy: -107.325 Base-Backbone interact. energy: -2.220 local terms energy: -173.135190 where: bonds (distance) C4'-P energy: -46.062 bonds (distance) P-C4' energy: -49.841 flat angles C4'-P-C4' energy: -41.509 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -13.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -243.666355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.666355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.666355 (E_RNA) where: Base-Base interactions energy: -100.650 where: short stacking energy: -80.250 Base-Backbone interact. energy: -0.624 local terms energy: -142.392228 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -50.266 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: 7.775 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: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -381.049579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.049579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.049579 (E_RNA) where: Base-Base interactions energy: -233.835 where: short stacking energy: -111.363 Base-Backbone interact. energy: 1.684 local terms energy: -148.898606 where: bonds (distance) C4'-P energy: -35.892 bonds (distance) P-C4' energy: -50.261 flat angles C4'-P-C4' energy: -37.472 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -12.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -925.761075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.761075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.761075 (E_RNA) where: Base-Base interactions energy: -638.583 where: short stacking energy: -293.649 Base-Backbone interact. energy: -0.182 local terms energy: -286.995964 where: bonds (distance) C4'-P energy: -46.543 bonds (distance) P-C4' energy: -52.406 flat angles C4'-P-C4' energy: -64.993 flat angles P-C4'-P energy: -37.289 tors. eta vs tors. theta energy: -85.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -800.140033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.140033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.140033 (E_RNA) where: Base-Base interactions energy: -534.611 where: short stacking energy: -245.931 Base-Backbone interact. energy: -0.212 local terms energy: -265.317176 where: bonds (distance) C4'-P energy: -47.414 bonds (distance) P-C4' energy: -53.501 flat angles C4'-P-C4' energy: -50.565 flat angles P-C4'-P energy: -41.872 tors. eta vs tors. theta energy: -71.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -789.929142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.929142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.929142 (E_RNA) where: Base-Base interactions energy: -539.790 where: short stacking energy: -238.028 Base-Backbone interact. energy: -0.443 local terms energy: -249.695886 where: bonds (distance) C4'-P energy: -44.448 bonds (distance) P-C4' energy: -52.180 flat angles C4'-P-C4' energy: -48.407 flat angles P-C4'-P energy: -34.943 tors. eta vs tors. theta energy: -69.719 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: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -750.379459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.379459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.379459 (E_RNA) where: Base-Base interactions energy: -513.238 where: short stacking energy: -207.520 Base-Backbone interact. energy: -0.437 local terms energy: -236.704151 where: bonds (distance) C4'-P energy: -41.452 bonds (distance) P-C4' energy: -54.763 flat angles C4'-P-C4' energy: -52.435 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -54.755 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: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -712.349016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.349016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.349016 (E_RNA) where: Base-Base interactions energy: -484.760 where: short stacking energy: -221.537 Base-Backbone interact. energy: 3.453 local terms energy: -231.042716 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -46.304 flat angles C4'-P-C4' energy: -50.531 flat angles P-C4'-P energy: -32.385 tors. eta vs tors. theta energy: -62.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -619.160279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.160279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.160279 (E_RNA) where: Base-Base interactions energy: -407.934 where: short stacking energy: -201.731 Base-Backbone interact. energy: -0.595 local terms energy: -210.630947 where: bonds (distance) C4'-P energy: -53.088 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -33.156 tors. eta vs tors. theta energy: -41.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -656.650914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.650914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.650914 (E_RNA) where: Base-Base interactions energy: -430.470 where: short stacking energy: -192.251 Base-Backbone interact. energy: 1.664 local terms energy: -227.845018 where: bonds (distance) C4'-P energy: -44.889 bonds (distance) P-C4' energy: -50.418 flat angles C4'-P-C4' energy: -47.303 flat angles P-C4'-P energy: -36.044 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -398.040851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.040851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.040851 (E_RNA) where: Base-Base interactions energy: -224.519 where: short stacking energy: -114.709 Base-Backbone interact. energy: -1.729 local terms energy: -171.792871 where: bonds (distance) C4'-P energy: -46.044 bonds (distance) P-C4' energy: -45.657 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -22.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -373.993634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.993634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.993634 (E_RNA) where: Base-Base interactions energy: -213.203 where: short stacking energy: -112.655 Base-Backbone interact. energy: 1.633 local terms energy: -162.423923 where: bonds (distance) C4'-P energy: -50.953 bonds (distance) P-C4' energy: -40.715 flat angles C4'-P-C4' energy: -42.757 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -12.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -264.650273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.650273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.650273 (E_RNA) where: Base-Base interactions energy: -99.127 where: short stacking energy: -89.758 Base-Backbone interact. energy: 2.083 local terms energy: -167.606741 where: bonds (distance) C4'-P energy: -43.614 bonds (distance) P-C4' energy: -55.076 flat angles C4'-P-C4' energy: -37.850 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -1.833 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: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -929.823963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.823963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.823963 (E_RNA) where: Base-Base interactions energy: -643.808 where: short stacking energy: -302.075 Base-Backbone interact. energy: -0.492 local terms energy: -285.523149 where: bonds (distance) C4'-P energy: -50.507 bonds (distance) P-C4' energy: -42.345 flat angles C4'-P-C4' energy: -61.729 flat angles P-C4'-P energy: -43.422 tors. eta vs tors. theta energy: -87.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -842.982804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.982804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.982804 (E_RNA) where: Base-Base interactions energy: -586.170 where: short stacking energy: -263.372 Base-Backbone interact. energy: -1.202 local terms energy: -255.611273 where: bonds (distance) C4'-P energy: -48.624 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -54.220 flat angles P-C4'-P energy: -35.169 tors. eta vs tors. theta energy: -73.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -797.217650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.217650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.217650 (E_RNA) where: Base-Base interactions energy: -529.501 where: short stacking energy: -240.412 Base-Backbone interact. energy: -2.759 local terms energy: -264.957710 where: bonds (distance) C4'-P energy: -53.006 bonds (distance) P-C4' energy: -50.933 flat angles C4'-P-C4' energy: -56.636 flat angles P-C4'-P energy: -41.551 tors. eta vs tors. theta energy: -62.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -733.790213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.790213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.790213 (E_RNA) where: Base-Base interactions energy: -496.612 where: short stacking energy: -206.496 Base-Backbone interact. energy: -0.348 local terms energy: -236.829755 where: bonds (distance) C4'-P energy: -40.767 bonds (distance) P-C4' energy: -52.135 flat angles C4'-P-C4' energy: -56.686 flat angles P-C4'-P energy: -43.527 tors. eta vs tors. theta energy: -43.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -673.240213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.240213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.240213 (E_RNA) where: Base-Base interactions energy: -450.793 where: short stacking energy: -217.096 Base-Backbone interact. energy: 0.906 local terms energy: -223.353159 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -51.816 flat angles C4'-P-C4' energy: -55.298 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -58.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -685.501081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.501081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.501081 (E_RNA) where: Base-Base interactions energy: -454.763 where: short stacking energy: -186.662 Base-Backbone interact. energy: 1.906 local terms energy: -232.644075 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -50.486 flat angles C4'-P-C4' energy: -58.015 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -51.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -581.438398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.438398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.438398 (E_RNA) where: Base-Base interactions energy: -389.379 where: short stacking energy: -173.104 Base-Backbone interact. energy: -0.523 local terms energy: -191.536133 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -33.985 flat angles C4'-P-C4' energy: -47.112 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -41.437 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: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -424.535139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.535139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.535139 (E_RNA) where: Base-Base interactions energy: -241.842 where: short stacking energy: -127.311 Base-Backbone interact. energy: 1.188 local terms energy: -183.881477 where: bonds (distance) C4'-P energy: -45.289 bonds (distance) P-C4' energy: -53.311 flat angles C4'-P-C4' energy: -47.496 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -9.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -365.070881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.070881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.070881 (E_RNA) where: Base-Base interactions energy: -202.247 where: short stacking energy: -112.174 Base-Backbone interact. energy: -0.674 local terms energy: -162.149385 where: bonds (distance) C4'-P energy: -51.561 bonds (distance) P-C4' energy: -38.827 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -23.760 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: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -296.998458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.998458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.998458 (E_RNA) where: Base-Base interactions energy: -145.788 where: short stacking energy: -85.738 Base-Backbone interact. energy: -1.370 local terms energy: -149.840077 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -44.786 flat angles C4'-P-C4' energy: -39.662 flat angles P-C4'-P energy: -36.469 tors. eta vs tors. theta energy: 4.768 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: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -932.855944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.855944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.855944 (E_RNA) where: Base-Base interactions energy: -659.084 where: short stacking energy: -285.426 Base-Backbone interact. energy: -0.224 local terms energy: -273.548698 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -50.311 flat angles C4'-P-C4' energy: -55.495 flat angles P-C4'-P energy: -42.121 tors. eta vs tors. theta energy: -83.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -819.150473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.150473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.150473 (E_RNA) where: Base-Base interactions energy: -559.317 where: short stacking energy: -249.741 Base-Backbone interact. energy: 0.404 local terms energy: -260.236803 where: bonds (distance) C4'-P energy: -43.329 bonds (distance) P-C4' energy: -57.274 flat angles C4'-P-C4' energy: -51.337 flat angles P-C4'-P energy: -43.833 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: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -758.868087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.868087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.868087 (E_RNA) where: Base-Base interactions energy: -524.047 where: short stacking energy: -209.710 Base-Backbone interact. energy: -1.342 local terms energy: -233.478589 where: bonds (distance) C4'-P energy: -52.554 bonds (distance) P-C4' energy: -49.161 flat angles C4'-P-C4' energy: -50.507 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -52.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -759.588889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.588889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.588889 (E_RNA) where: Base-Base interactions energy: -512.024 where: short stacking energy: -235.844 Base-Backbone interact. energy: -0.009 local terms energy: -247.556464 where: bonds (distance) C4'-P energy: -44.655 bonds (distance) P-C4' energy: -44.856 flat angles C4'-P-C4' energy: -55.291 flat angles P-C4'-P energy: -33.249 tors. eta vs tors. theta energy: -69.505 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: 5, replica: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -706.951934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.951934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.951934 (E_RNA) where: Base-Base interactions energy: -478.059 where: short stacking energy: -212.876 Base-Backbone interact. energy: -0.091 local terms energy: -228.802173 where: bonds (distance) C4'-P energy: -42.390 bonds (distance) P-C4' energy: -46.365 flat angles C4'-P-C4' energy: -53.489 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -58.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -591.876884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.876884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.876884 (E_RNA) where: Base-Base interactions energy: -400.010 where: short stacking energy: -167.498 Base-Backbone interact. energy: 0.346 local terms energy: -192.212829 where: bonds (distance) C4'-P energy: -40.006 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -45.612 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -39.545 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: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -605.457988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.457988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.457988 (E_RNA) where: Base-Base interactions energy: -394.998 where: short stacking energy: -171.429 Base-Backbone interact. energy: 0.693 local terms energy: -211.153135 where: bonds (distance) C4'-P energy: -44.888 bonds (distance) P-C4' energy: -48.720 flat angles C4'-P-C4' energy: -50.893 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -40.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -414.932714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.932714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.932714 (E_RNA) where: Base-Base interactions energy: -229.990 where: short stacking energy: -114.662 Base-Backbone interact. energy: 0.135 local terms energy: -185.077068 where: bonds (distance) C4'-P energy: -51.321 bonds (distance) P-C4' energy: -50.416 flat angles C4'-P-C4' energy: -39.490 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -16.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -362.097258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.097258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.097258 (E_RNA) where: Base-Base interactions energy: -181.415 where: short stacking energy: -102.276 Base-Backbone interact. energy: -0.399 local terms energy: -180.283547 where: bonds (distance) C4'-P energy: -52.644 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -41.843 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -17.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -279.997527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.997527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.997527 (E_RNA) where: Base-Base interactions energy: -130.027 where: short stacking energy: -89.438 Base-Backbone interact. energy: 0.599 local terms energy: -150.568803 where: bonds (distance) C4'-P energy: -36.367 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -44.124 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -0.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -932.875876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.875876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.875876 (E_RNA) where: Base-Base interactions energy: -654.587 where: short stacking energy: -286.375 Base-Backbone interact. energy: -0.056 local terms energy: -278.232874 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -53.636 flat angles C4'-P-C4' energy: -56.978 flat angles P-C4'-P energy: -40.487 tors. eta vs tors. theta energy: -83.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -818.206826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.206826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.206826 (E_RNA) where: Base-Base interactions energy: -568.833 where: short stacking energy: -246.907 Base-Backbone interact. energy: -0.112 local terms energy: -249.262361 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -60.273 flat angles C4'-P-C4' energy: -50.015 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -65.050 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: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -744.867425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.867425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.867425 (E_RNA) where: Base-Base interactions energy: -518.043 where: short stacking energy: -197.694 Base-Backbone interact. energy: -0.823 local terms energy: -226.002053 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -46.685 flat angles C4'-P-C4' energy: -52.280 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -755.473282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.473282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.473282 (E_RNA) where: Base-Base interactions energy: -492.668 where: short stacking energy: -204.266 Base-Backbone interact. energy: -2.144 local terms energy: -260.661755 where: bonds (distance) C4'-P energy: -50.385 bonds (distance) P-C4' energy: -49.610 flat angles C4'-P-C4' energy: -58.974 flat angles P-C4'-P energy: -39.566 tors. eta vs tors. theta energy: -62.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -723.246006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.246006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.246006 (E_RNA) where: Base-Base interactions energy: -497.865 where: short stacking energy: -219.489 Base-Backbone interact. energy: -0.239 local terms energy: -225.142341 where: bonds (distance) C4'-P energy: -38.769 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -55.556 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -56.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -645.651192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.651192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.651192 (E_RNA) where: Base-Base interactions energy: -442.921 where: short stacking energy: -202.034 Base-Backbone interact. energy: -0.701 local terms energy: -202.029354 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -43.868 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -561.697684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.697684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.697684 (E_RNA) where: Base-Base interactions energy: -377.007 where: short stacking energy: -172.494 Base-Backbone interact. energy: -0.562 local terms energy: -184.129166 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -40.607 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -406.953130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.953130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.953130 (E_RNA) where: Base-Base interactions energy: -241.938 where: short stacking energy: -122.300 Base-Backbone interact. energy: 0.939 local terms energy: -165.954014 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -53.844 flat angles C4'-P-C4' energy: -45.532 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -12.908 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: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -346.739367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.739367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.739367 (E_RNA) where: Base-Base interactions energy: -183.449 where: short stacking energy: -101.357 Base-Backbone interact. energy: -0.523 local terms energy: -162.768088 where: bonds (distance) C4'-P energy: -38.604 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -44.070 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -13.586 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: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -273.759051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.759051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.759051 (E_RNA) where: Base-Base interactions energy: -140.094 where: short stacking energy: -95.050 Base-Backbone interact. energy: -0.890 local terms energy: -132.774296 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -41.542 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: 0.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -944.355895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.355895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.355895 (E_RNA) where: Base-Base interactions energy: -662.956 where: short stacking energy: -299.427 Base-Backbone interact. energy: -0.279 local terms energy: -281.120876 where: bonds (distance) C4'-P energy: -47.722 bonds (distance) P-C4' energy: -50.093 flat angles C4'-P-C4' energy: -58.656 flat angles P-C4'-P energy: -45.121 tors. eta vs tors. theta energy: -79.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -866.476097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.476097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.476097 (E_RNA) where: Base-Base interactions energy: -602.015 where: short stacking energy: -240.119 Base-Backbone interact. energy: 0.021 local terms energy: -264.481964 where: bonds (distance) C4'-P energy: -50.354 bonds (distance) P-C4' energy: -55.836 flat angles C4'-P-C4' energy: -56.628 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -70.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -792.922386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.922386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.922386 (E_RNA) where: Base-Base interactions energy: -535.003 where: short stacking energy: -237.984 Base-Backbone interact. energy: -1.234 local terms energy: -256.684499 where: bonds (distance) C4'-P energy: -53.605 bonds (distance) P-C4' energy: -43.455 flat angles C4'-P-C4' energy: -55.001 flat angles P-C4'-P energy: -36.948 tors. eta vs tors. theta energy: -67.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -737.899188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.899188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.899188 (E_RNA) where: Base-Base interactions energy: -497.016 where: short stacking energy: -202.262 Base-Backbone interact. energy: -5.125 local terms energy: -235.758169 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -47.015 flat angles C4'-P-C4' energy: -61.063 flat angles P-C4'-P energy: -35.669 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -611.202256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.202256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.202256 (E_RNA) where: Base-Base interactions energy: -405.708 where: short stacking energy: -188.586 Base-Backbone interact. energy: -3.291 local terms energy: -202.202783 where: bonds (distance) C4'-P energy: -41.449 bonds (distance) P-C4' energy: -45.519 flat angles C4'-P-C4' energy: -42.181 flat angles P-C4'-P energy: -34.917 tors. eta vs tors. theta energy: -38.136 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: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -714.864981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.864981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.864981 (E_RNA) where: Base-Base interactions energy: -487.231 where: short stacking energy: -207.851 Base-Backbone interact. energy: -1.196 local terms energy: -226.437381 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -43.102 flat angles C4'-P-C4' energy: -52.722 flat angles P-C4'-P energy: -36.155 tors. eta vs tors. theta energy: -53.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -557.540800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.540800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.540800 (E_RNA) where: Base-Base interactions energy: -346.748 where: short stacking energy: -167.521 Base-Backbone interact. energy: 2.681 local terms energy: -213.474634 where: bonds (distance) C4'-P energy: -53.458 bonds (distance) P-C4' energy: -33.742 flat angles C4'-P-C4' energy: -48.631 flat angles P-C4'-P energy: -37.993 tors. eta vs tors. theta energy: -39.650 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: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -400.289333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.289333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.289333 (E_RNA) where: Base-Base interactions energy: -210.055 where: short stacking energy: -101.384 Base-Backbone interact. energy: -2.138 local terms energy: -188.096261 where: bonds (distance) C4'-P energy: -37.058 bonds (distance) P-C4' energy: -52.045 flat angles C4'-P-C4' energy: -50.174 flat angles P-C4'-P energy: -35.103 tors. eta vs tors. theta energy: -13.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -292.225420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.225420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.225420 (E_RNA) where: Base-Base interactions energy: -147.593 where: short stacking energy: -88.953 Base-Backbone interact. energy: -0.627 local terms energy: -144.005263 where: bonds (distance) C4'-P energy: -34.366 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -47.495 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: 3.505 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: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -346.919358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.919358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.919358 (E_RNA) where: Base-Base interactions energy: -174.375 where: short stacking energy: -96.048 Base-Backbone interact. energy: -0.407 local terms energy: -172.137075 where: bonds (distance) C4'-P energy: -40.437 bonds (distance) P-C4' energy: -53.150 flat angles C4'-P-C4' energy: -41.219 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -9.910 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: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -919.885303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.885303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.885303 (E_RNA) where: Base-Base interactions energy: -633.488 where: short stacking energy: -296.320 Base-Backbone interact. energy: -0.762 local terms energy: -285.635541 where: bonds (distance) C4'-P energy: -46.429 bonds (distance) P-C4' energy: -52.619 flat angles C4'-P-C4' energy: -55.723 flat angles P-C4'-P energy: -38.974 tors. eta vs tors. theta energy: -91.892 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: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -865.934602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.934602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.934602 (E_RNA) where: Base-Base interactions energy: -582.534 where: short stacking energy: -260.660 Base-Backbone interact. energy: 1.449 local terms energy: -284.849428 where: bonds (distance) C4'-P energy: -51.430 bonds (distance) P-C4' energy: -54.476 flat angles C4'-P-C4' energy: -59.187 flat angles P-C4'-P energy: -38.132 tors. eta vs tors. theta energy: -81.624 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: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -794.086856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.086856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.086856 (E_RNA) where: Base-Base interactions energy: -538.536 where: short stacking energy: -243.529 Base-Backbone interact. energy: -1.162 local terms energy: -254.389279 where: bonds (distance) C4'-P energy: -49.101 bonds (distance) P-C4' energy: -48.531 flat angles C4'-P-C4' energy: -56.463 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -67.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -777.964154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.964154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.964154 (E_RNA) where: Base-Base interactions energy: -531.292 where: short stacking energy: -229.788 Base-Backbone interact. energy: 0.496 local terms energy: -247.168427 where: bonds (distance) C4'-P energy: -48.257 bonds (distance) P-C4' energy: -48.569 flat angles C4'-P-C4' energy: -49.491 flat angles P-C4'-P energy: -37.541 tors. eta vs tors. theta energy: -63.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -633.581010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.581010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.581010 (E_RNA) where: Base-Base interactions energy: -397.257 where: short stacking energy: -197.027 Base-Backbone interact. energy: -0.301 local terms energy: -236.022919 where: bonds (distance) C4'-P energy: -54.369 bonds (distance) P-C4' energy: -44.355 flat angles C4'-P-C4' energy: -52.888 flat angles P-C4'-P energy: -36.451 tors. eta vs tors. theta energy: -47.960 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: 6, replica: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -697.551422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.551422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.551422 (E_RNA) where: Base-Base interactions energy: -476.002 where: short stacking energy: -216.291 Base-Backbone interact. energy: -0.691 local terms energy: -220.858584 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -40.226 flat angles C4'-P-C4' energy: -53.799 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -56.636 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: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -551.293483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.293483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.293483 (E_RNA) where: Base-Base interactions energy: -336.325 where: short stacking energy: -164.612 Base-Backbone interact. energy: -0.255 local terms energy: -214.713646 where: bonds (distance) C4'-P energy: -45.280 bonds (distance) P-C4' energy: -46.121 flat angles C4'-P-C4' energy: -50.634 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -43.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -395.323001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.323001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.323001 (E_RNA) where: Base-Base interactions energy: -214.808 where: short stacking energy: -110.535 Base-Backbone interact. energy: -1.395 local terms energy: -179.120161 where: bonds (distance) C4'-P energy: -43.677 bonds (distance) P-C4' energy: -49.028 flat angles C4'-P-C4' energy: -45.661 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -16.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -304.552959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.552959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.552959 (E_RNA) where: Base-Base interactions energy: -161.724 where: short stacking energy: -94.965 Base-Backbone interact. energy: -1.020 local terms energy: -141.809647 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -44.766 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -1.449 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: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -344.607353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.607353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.607353 (E_RNA) where: Base-Base interactions energy: -186.697 where: short stacking energy: -101.706 Base-Backbone interact. energy: 4.196 local terms energy: -162.106455 where: bonds (distance) C4'-P energy: -38.371 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -43.204 flat angles P-C4'-P energy: -30.804 tors. eta vs tors. theta energy: -5.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -923.081751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.081751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.081751 (E_RNA) where: Base-Base interactions energy: -646.714 where: short stacking energy: -276.405 Base-Backbone interact. energy: -0.506 local terms energy: -275.861889 where: bonds (distance) C4'-P energy: -45.619 bonds (distance) P-C4' energy: -53.222 flat angles C4'-P-C4' energy: -55.256 flat angles P-C4'-P energy: -39.769 tors. eta vs tors. theta energy: -81.996 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: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -855.336294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.336294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.336294 (E_RNA) where: Base-Base interactions energy: -597.119 where: short stacking energy: -251.077 Base-Backbone interact. energy: 0.510 local terms energy: -258.727159 where: bonds (distance) C4'-P energy: -44.115 bonds (distance) P-C4' energy: -55.010 flat angles C4'-P-C4' energy: -60.853 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -71.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -788.177539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.177539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.177539 (E_RNA) where: Base-Base interactions energy: -541.360 where: short stacking energy: -218.089 Base-Backbone interact. energy: -2.673 local terms energy: -244.143716 where: bonds (distance) C4'-P energy: -48.344 bonds (distance) P-C4' energy: -53.908 flat angles C4'-P-C4' energy: -56.518 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -56.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -747.468473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.468473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.468473 (E_RNA) where: Base-Base interactions energy: -495.123 where: short stacking energy: -230.750 Base-Backbone interact. energy: -0.310 local terms energy: -252.035147 where: bonds (distance) C4'-P energy: -48.338 bonds (distance) P-C4' energy: -49.612 flat angles C4'-P-C4' energy: -56.878 flat angles P-C4'-P energy: -41.921 tors. eta vs tors. theta energy: -55.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -694.264640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.264640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.264640 (E_RNA) where: Base-Base interactions energy: -479.205 where: short stacking energy: -209.189 Base-Backbone interact. energy: 0.542 local terms energy: -215.602312 where: bonds (distance) C4'-P energy: -33.300 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -45.646 flat angles P-C4'-P energy: -43.581 tors. eta vs tors. theta energy: -58.954 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: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -599.902238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.902238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.902238 (E_RNA) where: Base-Base interactions energy: -396.281 where: short stacking energy: -172.048 Base-Backbone interact. energy: 0.545 local terms energy: -204.166166 where: bonds (distance) C4'-P energy: -43.585 bonds (distance) P-C4' energy: -35.907 flat angles C4'-P-C4' energy: -45.260 flat angles P-C4'-P energy: -35.179 tors. eta vs tors. theta energy: -44.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -562.234387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.234387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.234387 (E_RNA) where: Base-Base interactions energy: -349.132 where: short stacking energy: -167.950 Base-Backbone interact. energy: -0.967 local terms energy: -212.135972 where: bonds (distance) C4'-P energy: -41.422 bonds (distance) P-C4' energy: -36.820 flat angles C4'-P-C4' energy: -49.375 flat angles P-C4'-P energy: -38.158 tors. eta vs tors. theta energy: -46.361 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: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -401.442204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.442204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.442204 (E_RNA) where: Base-Base interactions energy: -212.020 where: short stacking energy: -118.592 Base-Backbone interact. energy: -0.553 local terms energy: -188.869084 where: bonds (distance) C4'-P energy: -53.152 bonds (distance) P-C4' energy: -49.561 flat angles C4'-P-C4' energy: -40.543 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -20.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -371.405097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.405097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.405097 (E_RNA) where: Base-Base interactions energy: -221.327 where: short stacking energy: -121.010 Base-Backbone interact. energy: 0.720 local terms energy: -150.797809 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -41.008 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -13.806 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: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -288.890752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.890752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.890752 (E_RNA) where: Base-Base interactions energy: -154.548 where: short stacking energy: -81.818 Base-Backbone interact. energy: 2.391 local terms energy: -136.733349 where: bonds (distance) C4'-P energy: -39.773 bonds (distance) P-C4' energy: -48.122 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: 0.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -929.068432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.068432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.068432 (E_RNA) where: Base-Base interactions energy: -646.354 where: short stacking energy: -272.076 Base-Backbone interact. energy: -0.724 local terms energy: -281.991021 where: bonds (distance) C4'-P energy: -57.374 bonds (distance) P-C4' energy: -45.085 flat angles C4'-P-C4' energy: -54.338 flat angles P-C4'-P energy: -43.224 tors. eta vs tors. theta energy: -81.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -853.431689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.431689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.431689 (E_RNA) where: Base-Base interactions energy: -595.093 where: short stacking energy: -253.358 Base-Backbone interact. energy: -1.418 local terms energy: -256.920515 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -52.939 flat angles C4'-P-C4' energy: -55.159 flat angles P-C4'-P energy: -36.916 tors. eta vs tors. theta energy: -66.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -769.219154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.219154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.219154 (E_RNA) where: Base-Base interactions energy: -534.611 where: short stacking energy: -222.620 Base-Backbone interact. energy: -3.542 local terms energy: -231.065857 where: bonds (distance) C4'-P energy: -41.821 bonds (distance) P-C4' energy: -49.325 flat angles C4'-P-C4' energy: -50.641 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -59.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -763.365769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.365769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.365769 (E_RNA) where: Base-Base interactions energy: -500.323 where: short stacking energy: -226.696 Base-Backbone interact. energy: -0.939 local terms energy: -262.103550 where: bonds (distance) C4'-P energy: -51.928 bonds (distance) P-C4' energy: -48.641 flat angles C4'-P-C4' energy: -51.558 flat angles P-C4'-P energy: -43.609 tors. eta vs tors. theta energy: -66.367 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: 71 Temperature: 1.100000 Total energy: -755.703412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.703412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.703412 (E_RNA) where: Base-Base interactions energy: -522.032 where: short stacking energy: -237.778 Base-Backbone interact. energy: -4.465 local terms energy: -229.206148 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -39.982 flat angles C4'-P-C4' energy: -45.270 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -70.126 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: 71 Temperature: 1.150000 Total energy: -612.434707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.434707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.434707 (E_RNA) where: Base-Base interactions energy: -400.830 where: short stacking energy: -173.607 Base-Backbone interact. energy: -0.370 local terms energy: -211.234688 where: bonds (distance) C4'-P energy: -46.422 bonds (distance) P-C4' energy: -51.927 flat angles C4'-P-C4' energy: -42.803 flat angles P-C4'-P energy: -32.682 tors. eta vs tors. theta energy: -37.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -508.850138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.850138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.850138 (E_RNA) where: Base-Base interactions energy: -302.500 where: short stacking energy: -135.076 Base-Backbone interact. energy: -0.984 local terms energy: -205.366267 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -55.542 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -35.184 tors. eta vs tors. theta energy: -28.935 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: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -401.524409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.524409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.524409 (E_RNA) where: Base-Base interactions energy: -222.020 where: short stacking energy: -103.639 Base-Backbone interact. energy: -2.042 local terms energy: -177.462655 where: bonds (distance) C4'-P energy: -44.032 bonds (distance) P-C4' energy: -50.089 flat angles C4'-P-C4' energy: -44.413 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -10.315 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: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -389.794270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.794270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.794270 (E_RNA) where: Base-Base interactions energy: -222.790 where: short stacking energy: -126.328 Base-Backbone interact. energy: -1.112 local terms energy: -165.891571 where: bonds (distance) C4'-P energy: -44.923 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -46.250 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -9.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -292.761956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.761956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.761956 (E_RNA) where: Base-Base interactions energy: -152.557 where: short stacking energy: -77.105 Base-Backbone interact. energy: 0.058 local terms energy: -140.262562 where: bonds (distance) C4'-P energy: -34.297 bonds (distance) P-C4' energy: -45.858 flat angles C4'-P-C4' energy: -41.566 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: 1.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -921.609312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.609312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.609312 (E_RNA) where: Base-Base interactions energy: -625.907 where: short stacking energy: -275.456 Base-Backbone interact. energy: -0.305 local terms energy: -295.397581 where: bonds (distance) C4'-P energy: -52.855 bonds (distance) P-C4' energy: -52.736 flat angles C4'-P-C4' energy: -62.585 flat angles P-C4'-P energy: -44.074 tors. eta vs tors. theta energy: -83.149 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: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -862.402333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.402333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.402333 (E_RNA) where: Base-Base interactions energy: -601.426 where: short stacking energy: -244.107 Base-Backbone interact. energy: 0.788 local terms energy: -261.764150 where: bonds (distance) C4'-P energy: -49.783 bonds (distance) P-C4' energy: -52.778 flat angles C4'-P-C4' energy: -54.696 flat angles P-C4'-P energy: -37.685 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: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -779.995792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.995792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.995792 (E_RNA) where: Base-Base interactions energy: -527.059 where: short stacking energy: -236.790 Base-Backbone interact. energy: 0.082 local terms energy: -253.018975 where: bonds (distance) C4'-P energy: -51.286 bonds (distance) P-C4' energy: -42.953 flat angles C4'-P-C4' energy: -52.582 flat angles P-C4'-P energy: -37.036 tors. eta vs tors. theta energy: -69.161 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: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -732.958934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.958934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.958934 (E_RNA) where: Base-Base interactions energy: -486.897 where: short stacking energy: -195.931 Base-Backbone interact. energy: -0.335 local terms energy: -245.726294 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -57.171 flat angles C4'-P-C4' energy: -50.802 flat angles P-C4'-P energy: -36.444 tors. eta vs tors. theta energy: -56.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -724.346062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.346062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.346062 (E_RNA) where: Base-Base interactions energy: -478.534 where: short stacking energy: -213.880 Base-Backbone interact. energy: -0.887 local terms energy: -244.924608 where: bonds (distance) C4'-P energy: -49.371 bonds (distance) P-C4' energy: -51.830 flat angles C4'-P-C4' energy: -51.072 flat angles P-C4'-P energy: -35.832 tors. eta vs tors. theta energy: -56.820 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: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -614.601177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.601177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.601177 (E_RNA) where: Base-Base interactions energy: -403.429 where: short stacking energy: -190.628 Base-Backbone interact. energy: 0.219 local terms energy: -211.391760 where: bonds (distance) C4'-P energy: -42.339 bonds (distance) P-C4' energy: -51.632 flat angles C4'-P-C4' energy: -48.506 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -41.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -546.332531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.332531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.332531 (E_RNA) where: Base-Base interactions energy: -363.042 where: short stacking energy: -173.616 Base-Backbone interact. energy: -0.271 local terms energy: -183.019754 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -48.165 flat angles P-C4'-P energy: -18.506 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: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -328.563766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.563766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.563766 (E_RNA) where: Base-Base interactions energy: -148.742 where: short stacking energy: -82.876 Base-Backbone interact. energy: -1.347 local terms energy: -178.474194 where: bonds (distance) C4'-P energy: -53.467 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -44.054 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -9.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -315.769810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.769810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.769810 (E_RNA) where: Base-Base interactions energy: -160.047 where: short stacking energy: -118.703 Base-Backbone interact. energy: 0.148 local terms energy: -155.870339 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -44.009 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -14.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -359.912041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.912041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.912041 (E_RNA) where: Base-Base interactions energy: -185.867 where: short stacking energy: -111.986 Base-Backbone interact. energy: -0.958 local terms energy: -173.087234 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -45.417 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -35.493 tors. eta vs tors. theta energy: -16.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -942.061298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.061298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.061298 (E_RNA) where: Base-Base interactions energy: -646.648 where: short stacking energy: -286.997 Base-Backbone interact. energy: -1.972 local terms energy: -293.441422 where: bonds (distance) C4'-P energy: -51.713 bonds (distance) P-C4' energy: -51.230 flat angles C4'-P-C4' energy: -59.730 flat angles P-C4'-P energy: -44.276 tors. eta vs tors. theta energy: -86.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -863.986914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.986914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.986914 (E_RNA) where: Base-Base interactions energy: -605.697 where: short stacking energy: -253.759 Base-Backbone interact. energy: -0.729 local terms energy: -257.561036 where: bonds (distance) C4'-P energy: -49.558 bonds (distance) P-C4' energy: -56.429 flat angles C4'-P-C4' energy: -48.935 flat angles P-C4'-P energy: -30.791 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: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -758.564967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.564967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.564967 (E_RNA) where: Base-Base interactions energy: -516.405 where: short stacking energy: -255.809 Base-Backbone interact. energy: 1.077 local terms energy: -243.236679 where: bonds (distance) C4'-P energy: -49.284 bonds (distance) P-C4' energy: -38.008 flat angles C4'-P-C4' energy: -56.257 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -67.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -718.647585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.647585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.647585 (E_RNA) where: Base-Base interactions energy: -480.111 where: short stacking energy: -200.695 Base-Backbone interact. energy: -2.174 local terms energy: -236.362884 where: bonds (distance) C4'-P energy: -50.401 bonds (distance) P-C4' energy: -58.749 flat angles C4'-P-C4' energy: -49.669 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -50.117 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: 73 Temperature: 1.100000 Total energy: -710.166786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.166786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.166786 (E_RNA) where: Base-Base interactions energy: -480.421 where: short stacking energy: -218.843 Base-Backbone interact. energy: -0.599 local terms energy: -229.146159 where: bonds (distance) C4'-P energy: -36.489 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -53.731 flat angles P-C4'-P energy: -32.134 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: 6, replica: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -596.930397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.930397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.930397 (E_RNA) where: Base-Base interactions energy: -397.777 where: short stacking energy: -171.992 Base-Backbone interact. energy: -1.400 local terms energy: -197.754033 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -42.293 flat angles C4'-P-C4' energy: -48.720 flat angles P-C4'-P energy: -29.899 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: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -493.840182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.840182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.840182 (E_RNA) where: Base-Base interactions energy: -311.585 where: short stacking energy: -147.110 Base-Backbone interact. energy: 2.672 local terms energy: -184.927423 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -45.369 flat angles C4'-P-C4' energy: -51.505 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -31.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -336.132371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.132371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.132371 (E_RNA) where: Base-Base interactions energy: -177.125 where: short stacking energy: -96.895 Base-Backbone interact. energy: 0.071 local terms energy: -159.078076 where: bonds (distance) C4'-P energy: -45.263 bonds (distance) P-C4' energy: -50.242 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -10.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -330.524510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.524510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.524510 (E_RNA) where: Base-Base interactions energy: -153.556 where: short stacking energy: -100.363 Base-Backbone interact. energy: -0.769 local terms energy: -176.200153 where: bonds (distance) C4'-P energy: -51.325 bonds (distance) P-C4' energy: -35.958 flat angles C4'-P-C4' energy: -46.383 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -16.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -312.620919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.620919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.620919 (E_RNA) where: Base-Base interactions energy: -138.409 where: short stacking energy: -85.222 Base-Backbone interact. energy: -0.522 local terms energy: -173.689910 where: bonds (distance) C4'-P energy: -48.549 bonds (distance) P-C4' energy: -43.240 flat angles C4'-P-C4' energy: -46.955 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -3.486 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: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -933.771830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.771830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.771830 (E_RNA) where: Base-Base interactions energy: -648.764 where: short stacking energy: -287.878 Base-Backbone interact. energy: -1.100 local terms energy: -283.907973 where: bonds (distance) C4'-P energy: -54.865 bonds (distance) P-C4' energy: -45.702 flat angles C4'-P-C4' energy: -56.870 flat angles P-C4'-P energy: -44.356 tors. eta vs tors. theta energy: -82.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -859.125144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.125144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.125144 (E_RNA) where: Base-Base interactions energy: -588.512 where: short stacking energy: -268.691 Base-Backbone interact. energy: -0.127 local terms energy: -270.486461 where: bonds (distance) C4'-P energy: -49.296 bonds (distance) P-C4' energy: -52.091 flat angles C4'-P-C4' energy: -59.133 flat angles P-C4'-P energy: -36.477 tors. eta vs tors. theta energy: -73.489 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: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -782.778158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.778158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.778158 (E_RNA) where: Base-Base interactions energy: -524.183 where: short stacking energy: -238.340 Base-Backbone interact. energy: -1.370 local terms energy: -257.224607 where: bonds (distance) C4'-P energy: -47.807 bonds (distance) P-C4' energy: -53.517 flat angles C4'-P-C4' energy: -49.228 flat angles P-C4'-P energy: -34.899 tors. eta vs tors. theta energy: -71.773 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: 4, replica: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -746.615955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.615955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.615955 (E_RNA) where: Base-Base interactions energy: -502.485 where: short stacking energy: -213.043 Base-Backbone interact. energy: -1.114 local terms energy: -243.016573 where: bonds (distance) C4'-P energy: -46.999 bonds (distance) P-C4' energy: -50.012 flat angles C4'-P-C4' energy: -48.815 flat angles P-C4'-P energy: -37.143 tors. eta vs tors. theta energy: -60.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -715.419058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.419058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.419058 (E_RNA) where: Base-Base interactions energy: -491.899 where: short stacking energy: -216.621 Base-Backbone interact. energy: 2.039 local terms energy: -225.558729 where: bonds (distance) C4'-P energy: -37.015 bonds (distance) P-C4' energy: -45.404 flat angles C4'-P-C4' energy: -54.040 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -57.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -583.530833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.530833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.530833 (E_RNA) where: Base-Base interactions energy: -374.079 where: short stacking energy: -193.489 Base-Backbone interact. energy: -1.016 local terms energy: -208.436335 where: bonds (distance) C4'-P energy: -48.414 bonds (distance) P-C4' energy: -47.827 flat angles C4'-P-C4' energy: -38.635 flat angles P-C4'-P energy: -33.439 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -476.266111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.266111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.266111 (E_RNA) where: Base-Base interactions energy: -282.787 where: short stacking energy: -124.236 Base-Backbone interact. energy: -2.859 local terms energy: -190.620932 where: bonds (distance) C4'-P energy: -45.083 bonds (distance) P-C4' energy: -48.456 flat angles C4'-P-C4' energy: -45.968 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -24.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -336.128036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.128036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.128036 (E_RNA) where: Base-Base interactions energy: -162.374 where: short stacking energy: -109.371 Base-Backbone interact. energy: -0.590 local terms energy: -173.163455 where: bonds (distance) C4'-P energy: -49.573 bonds (distance) P-C4' energy: -43.650 flat angles C4'-P-C4' energy: -47.627 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -7.035 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: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -338.442214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.442214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.442214 (E_RNA) where: Base-Base interactions energy: -183.948 where: short stacking energy: -114.097 Base-Backbone interact. energy: -0.738 local terms energy: -153.756044 where: bonds (distance) C4'-P energy: -44.070 bonds (distance) P-C4' energy: -50.403 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -13.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -277.861876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.861876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.861876 (E_RNA) where: Base-Base interactions energy: -148.253 where: short stacking energy: -84.692 Base-Backbone interact. energy: -0.548 local terms energy: -129.061604 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -42.762 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: 3.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -936.237969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.237969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.237969 (E_RNA) where: Base-Base interactions energy: -645.950 where: short stacking energy: -296.369 Base-Backbone interact. energy: -0.528 local terms energy: -289.759847 where: bonds (distance) C4'-P energy: -56.332 bonds (distance) P-C4' energy: -56.237 flat angles C4'-P-C4' energy: -54.182 flat angles P-C4'-P energy: -39.683 tors. eta vs tors. theta energy: -83.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -848.992230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.992230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.992230 (E_RNA) where: Base-Base interactions energy: -576.248 where: short stacking energy: -246.827 Base-Backbone interact. energy: -1.784 local terms energy: -270.959381 where: bonds (distance) C4'-P energy: -50.356 bonds (distance) P-C4' energy: -47.813 flat angles C4'-P-C4' energy: -55.461 flat angles P-C4'-P energy: -41.875 tors. eta vs tors. theta energy: -75.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -793.251509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.251509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.251509 (E_RNA) where: Base-Base interactions energy: -520.894 where: short stacking energy: -229.080 Base-Backbone interact. energy: -3.395 local terms energy: -268.961651 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -51.687 flat angles C4'-P-C4' energy: -57.313 flat angles P-C4'-P energy: -45.036 tors. eta vs tors. theta energy: -68.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -738.719659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.719659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.719659 (E_RNA) where: Base-Base interactions energy: -490.825 where: short stacking energy: -224.009 Base-Backbone interact. energy: 0.532 local terms energy: -248.426812 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -50.341 flat angles C4'-P-C4' energy: -55.243 flat angles P-C4'-P energy: -39.943 tors. eta vs tors. theta energy: -61.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -710.928370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.928370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.928370 (E_RNA) where: Base-Base interactions energy: -483.950 where: short stacking energy: -195.584 Base-Backbone interact. energy: -1.979 local terms energy: -224.999816 where: bonds (distance) C4'-P energy: -53.913 bonds (distance) P-C4' energy: -37.796 flat angles C4'-P-C4' energy: -43.992 flat angles P-C4'-P energy: -34.433 tors. eta vs tors. theta energy: -54.866 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: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -632.052773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.052773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.052773 (E_RNA) where: Base-Base interactions energy: -421.413 where: short stacking energy: -198.414 Base-Backbone interact. energy: -0.868 local terms energy: -209.772085 where: bonds (distance) C4'-P energy: -41.888 bonds (distance) P-C4' energy: -43.868 flat angles C4'-P-C4' energy: -45.286 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -46.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -448.718046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.718046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.718046 (E_RNA) where: Base-Base interactions energy: -252.416 where: short stacking energy: -138.420 Base-Backbone interact. energy: -0.394 local terms energy: -195.908165 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -52.444 flat angles C4'-P-C4' energy: -43.143 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -28.759 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: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -362.750995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.750995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.750995 (E_RNA) where: Base-Base interactions energy: -174.291 where: short stacking energy: -107.703 Base-Backbone interact. energy: -0.674 local terms energy: -187.786025 where: bonds (distance) C4'-P energy: -42.575 bonds (distance) P-C4' energy: -46.352 flat angles C4'-P-C4' energy: -43.408 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -25.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -336.689860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.689860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.689860 (E_RNA) where: Base-Base interactions energy: -167.529 where: short stacking energy: -92.608 Base-Backbone interact. energy: -0.487 local terms energy: -168.674071 where: bonds (distance) C4'-P energy: -49.899 bonds (distance) P-C4' energy: -40.671 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -17.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -293.985671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.985671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.985671 (E_RNA) where: Base-Base interactions energy: -149.805 where: short stacking energy: -107.458 Base-Backbone interact. energy: 1.656 local terms energy: -145.836696 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -37.418 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -6.932 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: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -944.734950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.734950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.734950 (E_RNA) where: Base-Base interactions energy: -652.949 where: short stacking energy: -281.536 Base-Backbone interact. energy: -1.237 local terms energy: -290.549341 where: bonds (distance) C4'-P energy: -53.459 bonds (distance) P-C4' energy: -55.016 flat angles C4'-P-C4' energy: -58.819 flat angles P-C4'-P energy: -39.649 tors. eta vs tors. theta energy: -83.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -865.759204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.759204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.759204 (E_RNA) where: Base-Base interactions energy: -609.849 where: short stacking energy: -245.722 Base-Backbone interact. energy: -1.837 local terms energy: -254.072799 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -51.963 flat angles C4'-P-C4' energy: -56.485 flat angles P-C4'-P energy: -32.936 tors. eta vs tors. theta energy: -71.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -790.978068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.978068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.978068 (E_RNA) where: Base-Base interactions energy: -539.851 where: short stacking energy: -250.751 Base-Backbone interact. energy: -1.535 local terms energy: -249.592046 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -55.557 flat angles P-C4'-P energy: -35.613 tors. eta vs tors. theta energy: -69.932 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: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -767.099940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.099940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.099940 (E_RNA) where: Base-Base interactions energy: -493.888 where: short stacking energy: -239.064 Base-Backbone interact. energy: -1.089 local terms energy: -272.123043 where: bonds (distance) C4'-P energy: -50.380 bonds (distance) P-C4' energy: -53.019 flat angles C4'-P-C4' energy: -55.551 flat angles P-C4'-P energy: -37.977 tors. eta vs tors. theta energy: -75.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -720.835992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.835992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.835992 (E_RNA) where: Base-Base interactions energy: -505.642 where: short stacking energy: -203.899 Base-Backbone interact. energy: 3.196 local terms energy: -218.389779 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -42.050 flat angles C4'-P-C4' energy: -53.200 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -52.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -651.957932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.957932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.957932 (E_RNA) where: Base-Base interactions energy: -446.363 where: short stacking energy: -190.340 Base-Backbone interact. energy: -0.124 local terms energy: -205.470644 where: bonds (distance) C4'-P energy: -48.535 bonds (distance) P-C4' energy: -38.207 flat angles C4'-P-C4' energy: -46.885 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -42.265 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: 76 Temperature: 1.200000 Total energy: -377.524952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.524952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.524952 (E_RNA) where: Base-Base interactions energy: -215.313 where: short stacking energy: -115.454 Base-Backbone interact. energy: 1.011 local terms energy: -163.223079 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -46.925 flat angles C4'-P-C4' energy: -41.008 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -14.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -381.323210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.323210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.323210 (E_RNA) where: Base-Base interactions energy: -230.373 where: short stacking energy: -111.903 Base-Backbone interact. energy: -0.839 local terms energy: -150.111876 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -40.375 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -10.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -291.056312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.056312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.056312 (E_RNA) where: Base-Base interactions energy: -136.859 where: short stacking energy: -100.437 Base-Backbone interact. energy: -0.610 local terms energy: -153.587465 where: bonds (distance) C4'-P energy: -41.580 bonds (distance) P-C4' energy: -46.858 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -1.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -336.008845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.008845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.008845 (E_RNA) where: Base-Base interactions energy: -185.418 where: short stacking energy: -112.979 Base-Backbone interact. energy: -1.263 local terms energy: -149.328469 where: bonds (distance) C4'-P energy: -34.727 bonds (distance) P-C4' energy: -44.145 flat angles C4'-P-C4' energy: -41.486 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -5.580 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: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -948.347998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.347998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.347998 (E_RNA) where: Base-Base interactions energy: -666.165 where: short stacking energy: -281.608 Base-Backbone interact. energy: -1.159 local terms energy: -281.024019 where: bonds (distance) C4'-P energy: -53.715 bonds (distance) P-C4' energy: -45.748 flat angles C4'-P-C4' energy: -57.713 flat angles P-C4'-P energy: -43.452 tors. eta vs tors. theta energy: -80.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -851.970823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.970823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.970823 (E_RNA) where: Base-Base interactions energy: -584.851 where: short stacking energy: -238.390 Base-Backbone interact. energy: -2.338 local terms energy: -264.781485 where: bonds (distance) C4'-P energy: -50.927 bonds (distance) P-C4' energy: -51.964 flat angles C4'-P-C4' energy: -54.920 flat angles P-C4'-P energy: -37.234 tors. eta vs tors. theta energy: -69.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -787.486827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.486827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.486827 (E_RNA) where: Base-Base interactions energy: -528.247 where: short stacking energy: -240.450 Base-Backbone interact. energy: -1.134 local terms energy: -258.106414 where: bonds (distance) C4'-P energy: -49.016 bonds (distance) P-C4' energy: -48.656 flat angles C4'-P-C4' energy: -54.293 flat angles P-C4'-P energy: -36.570 tors. eta vs tors. theta energy: -69.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -729.644225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.644225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.644225 (E_RNA) where: Base-Base interactions energy: -478.372 where: short stacking energy: -240.891 Base-Backbone interact. energy: 0.779 local terms energy: -252.051246 where: bonds (distance) C4'-P energy: -45.648 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -55.944 flat angles P-C4'-P energy: -39.350 tors. eta vs tors. theta energy: -66.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -723.617430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.617430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.617430 (E_RNA) where: Base-Base interactions energy: -508.016 where: short stacking energy: -193.239 Base-Backbone interact. energy: 1.763 local terms energy: -217.365074 where: bonds (distance) C4'-P energy: -48.397 bonds (distance) P-C4' energy: -41.185 flat angles C4'-P-C4' energy: -51.301 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -46.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -650.475604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.475604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.475604 (E_RNA) where: Base-Base interactions energy: -430.905 where: short stacking energy: -196.082 Base-Backbone interact. energy: 0.980 local terms energy: -220.550787 where: bonds (distance) C4'-P energy: -48.853 bonds (distance) P-C4' energy: -47.931 flat angles C4'-P-C4' energy: -46.032 flat angles P-C4'-P energy: -37.094 tors. eta vs tors. theta energy: -40.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -394.608943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.608943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.608943 (E_RNA) where: Base-Base interactions energy: -213.171 where: short stacking energy: -125.914 Base-Backbone interact. energy: 1.108 local terms energy: -182.546041 where: bonds (distance) C4'-P energy: -44.879 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -40.205 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -17.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -346.718988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.718988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.718988 (E_RNA) where: Base-Base interactions energy: -193.391 where: short stacking energy: -121.031 Base-Backbone interact. energy: -1.787 local terms energy: -151.540909 where: bonds (distance) C4'-P energy: -33.726 bonds (distance) P-C4' energy: -50.287 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -20.908 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: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -318.306186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.306186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.306186 (E_RNA) where: Base-Base interactions energy: -160.270 where: short stacking energy: -97.016 Base-Backbone interact. energy: 1.430 local terms energy: -159.465884 where: bonds (distance) C4'-P energy: -35.795 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -42.643 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -9.169 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: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -345.354647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.354647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.354647 (E_RNA) where: Base-Base interactions energy: -193.325 where: short stacking energy: -115.543 Base-Backbone interact. energy: -0.233 local terms energy: -151.796535 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -38.871 flat angles C4'-P-C4' energy: -41.743 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -13.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -946.159826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.159826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.159826 (E_RNA) where: Base-Base interactions energy: -668.186 where: short stacking energy: -287.769 Base-Backbone interact. energy: -1.065 local terms energy: -276.908680 where: bonds (distance) C4'-P energy: -55.761 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -56.847 flat angles P-C4'-P energy: -37.143 tors. eta vs tors. theta energy: -82.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -839.661634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.661634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.661634 (E_RNA) where: Base-Base interactions energy: -583.365 where: short stacking energy: -249.373 Base-Backbone interact. energy: -0.543 local terms energy: -255.753197 where: bonds (distance) C4'-P energy: -43.141 bonds (distance) P-C4' energy: -50.075 flat angles C4'-P-C4' energy: -56.524 flat angles P-C4'-P energy: -36.964 tors. eta vs tors. theta energy: -69.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -832.694241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.694241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.694241 (E_RNA) where: Base-Base interactions energy: -555.375 where: short stacking energy: -248.454 Base-Backbone interact. energy: -0.163 local terms energy: -277.155546 where: bonds (distance) C4'-P energy: -50.858 bonds (distance) P-C4' energy: -52.743 flat angles C4'-P-C4' energy: -52.019 flat angles P-C4'-P energy: -41.647 tors. eta vs tors. theta energy: -79.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -747.278096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.278096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.278096 (E_RNA) where: Base-Base interactions energy: -499.088 where: short stacking energy: -216.121 Base-Backbone interact. energy: -3.339 local terms energy: -244.851200 where: bonds (distance) C4'-P energy: -51.087 bonds (distance) P-C4' energy: -46.971 flat angles C4'-P-C4' energy: -52.254 flat angles P-C4'-P energy: -35.081 tors. eta vs tors. theta energy: -59.458 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: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -688.009007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.009007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.009007 (E_RNA) where: Base-Base interactions energy: -457.789 where: short stacking energy: -210.267 Base-Backbone interact. energy: -0.790 local terms energy: -229.429610 where: bonds (distance) C4'-P energy: -48.141 bonds (distance) P-C4' energy: -51.796 flat angles C4'-P-C4' energy: -46.364 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -54.663 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: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -696.812482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.812482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.812482 (E_RNA) where: Base-Base interactions energy: -486.849 where: short stacking energy: -187.697 Base-Backbone interact. energy: -2.241 local terms energy: -207.722601 where: bonds (distance) C4'-P energy: -42.479 bonds (distance) P-C4' energy: -34.144 flat angles C4'-P-C4' energy: -48.762 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -400.097254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.097254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.097254 (E_RNA) where: Base-Base interactions energy: -216.783 where: short stacking energy: -123.510 Base-Backbone interact. energy: -0.036 local terms energy: -183.278267 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -49.376 flat angles C4'-P-C4' energy: -44.992 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -17.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -312.129548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.129548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.129548 (E_RNA) where: Base-Base interactions energy: -149.624 where: short stacking energy: -103.105 Base-Backbone interact. energy: -0.600 local terms energy: -161.905039 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -47.016 flat angles C4'-P-C4' energy: -43.374 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -6.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -345.723245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.723245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.723245 (E_RNA) where: Base-Base interactions energy: -191.167 where: short stacking energy: -96.136 Base-Backbone interact. energy: 3.095 local terms energy: -157.650662 where: bonds (distance) C4'-P energy: -35.115 bonds (distance) P-C4' energy: -48.288 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -27.227 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: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -289.583123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.583123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.583123 (E_RNA) where: Base-Base interactions energy: -136.569 where: short stacking energy: -83.382 Base-Backbone interact. energy: -0.665 local terms energy: -152.349167 where: bonds (distance) C4'-P energy: -43.033 bonds (distance) P-C4' energy: -42.856 flat angles C4'-P-C4' energy: -48.608 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: 3.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -944.843596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.843596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.843596 (E_RNA) where: Base-Base interactions energy: -667.548 where: short stacking energy: -280.536 Base-Backbone interact. energy: -1.409 local terms energy: -275.886752 where: bonds (distance) C4'-P energy: -44.293 bonds (distance) P-C4' energy: -55.626 flat angles C4'-P-C4' energy: -59.728 flat angles P-C4'-P energy: -36.658 tors. eta vs tors. theta energy: -79.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -850.352103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.352103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.352103 (E_RNA) where: Base-Base interactions energy: -581.706 where: short stacking energy: -248.356 Base-Backbone interact. energy: -1.994 local terms energy: -266.651606 where: bonds (distance) C4'-P energy: -52.819 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -54.019 flat angles P-C4'-P energy: -40.273 tors. eta vs tors. theta energy: -76.636 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: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -819.373179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.373179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.373179 (E_RNA) where: Base-Base interactions energy: -544.047 where: short stacking energy: -236.340 Base-Backbone interact. energy: -4.059 local terms energy: -271.267610 where: bonds (distance) C4'-P energy: -52.515 bonds (distance) P-C4' energy: -49.357 flat angles C4'-P-C4' energy: -61.426 flat angles P-C4'-P energy: -39.366 tors. eta vs tors. theta energy: -68.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -743.446348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.446348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.446348 (E_RNA) where: Base-Base interactions energy: -491.403 where: short stacking energy: -222.706 Base-Backbone interact. energy: -2.174 local terms energy: -249.869235 where: bonds (distance) C4'-P energy: -53.957 bonds (distance) P-C4' energy: -47.989 flat angles C4'-P-C4' energy: -51.198 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -66.003 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: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -664.503998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.503998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.503998 (E_RNA) where: Base-Base interactions energy: -440.271 where: short stacking energy: -185.497 Base-Backbone interact. energy: -0.537 local terms energy: -223.695949 where: bonds (distance) C4'-P energy: -50.820 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -56.363 flat angles P-C4'-P energy: -30.651 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: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -672.404292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.404292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.404292 (E_RNA) where: Base-Base interactions energy: -449.725 where: short stacking energy: -179.283 Base-Backbone interact. energy: -2.335 local terms energy: -220.344721 where: bonds (distance) C4'-P energy: -39.622 bonds (distance) P-C4' energy: -43.902 flat angles C4'-P-C4' energy: -51.524 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -53.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -420.690620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.690620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.690620 (E_RNA) where: Base-Base interactions energy: -228.214 where: short stacking energy: -134.206 Base-Backbone interact. energy: -0.826 local terms energy: -191.650664 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -37.380 flat angles C4'-P-C4' energy: -50.173 flat angles P-C4'-P energy: -32.331 tors. eta vs tors. theta energy: -25.007 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: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -382.346903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.346903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.346903 (E_RNA) where: Base-Base interactions energy: -207.040 where: short stacking energy: -118.031 Base-Backbone interact. energy: -0.823 local terms energy: -174.484060 where: bonds (distance) C4'-P energy: -36.637 bonds (distance) P-C4' energy: -50.135 flat angles C4'-P-C4' energy: -36.687 flat angles P-C4'-P energy: -33.765 tors. eta vs tors. theta energy: -17.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -289.911224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.911224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.911224 (E_RNA) where: Base-Base interactions energy: -139.756 where: short stacking energy: -74.073 Base-Backbone interact. energy: -0.218 local terms energy: -149.936665 where: bonds (distance) C4'-P energy: -39.256 bonds (distance) P-C4' energy: -56.485 flat angles C4'-P-C4' energy: -36.670 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -4.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -289.258035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.258035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.258035 (E_RNA) where: Base-Base interactions energy: -157.854 where: short stacking energy: -86.272 Base-Backbone interact. energy: -0.275 local terms energy: -131.129193 where: bonds (distance) C4'-P energy: -39.084 bonds (distance) P-C4' energy: -39.055 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -6.944 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: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -949.188467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.188467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.188467 (E_RNA) where: Base-Base interactions energy: -663.630 where: short stacking energy: -282.246 Base-Backbone interact. energy: -0.839 local terms energy: -284.719323 where: bonds (distance) C4'-P energy: -52.263 bonds (distance) P-C4' energy: -52.548 flat angles C4'-P-C4' energy: -54.117 flat angles P-C4'-P energy: -43.902 tors. eta vs tors. theta energy: -81.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -870.070511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.070511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.070511 (E_RNA) where: Base-Base interactions energy: -592.090 where: short stacking energy: -258.905 Base-Backbone interact. energy: -0.100 local terms energy: -277.880203 where: bonds (distance) C4'-P energy: -49.131 bonds (distance) P-C4' energy: -53.933 flat angles C4'-P-C4' energy: -55.746 flat angles P-C4'-P energy: -38.582 tors. eta vs tors. theta energy: -80.489 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: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -816.427434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.427434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.427434 (E_RNA) where: Base-Base interactions energy: -563.464 where: short stacking energy: -246.068 Base-Backbone interact. energy: -0.556 local terms energy: -252.407950 where: bonds (distance) C4'-P energy: -48.628 bonds (distance) P-C4' energy: -41.170 flat angles C4'-P-C4' energy: -56.505 flat angles P-C4'-P energy: -40.111 tors. eta vs tors. theta energy: -65.994 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: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -723.531417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.531417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.531417 (E_RNA) where: Base-Base interactions energy: -484.886 where: short stacking energy: -214.667 Base-Backbone interact. energy: -0.738 local terms energy: -237.907129 where: bonds (distance) C4'-P energy: -48.225 bonds (distance) P-C4' energy: -51.732 flat angles C4'-P-C4' energy: -50.148 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -61.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -700.735760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.735760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.735760 (E_RNA) where: Base-Base interactions energy: -490.049 where: short stacking energy: -202.918 Base-Backbone interact. energy: -1.318 local terms energy: -209.368504 where: bonds (distance) C4'-P energy: -44.133 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -49.400 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -49.659 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: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -631.846527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.846527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.846527 (E_RNA) where: Base-Base interactions energy: -417.668 where: short stacking energy: -178.732 Base-Backbone interact. energy: -1.468 local terms energy: -212.710212 where: bonds (distance) C4'-P energy: -42.656 bonds (distance) P-C4' energy: -44.758 flat angles C4'-P-C4' energy: -55.096 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -42.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -387.539827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.539827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.539827 (E_RNA) where: Base-Base interactions energy: -215.828 where: short stacking energy: -126.045 Base-Backbone interact. energy: 0.329 local terms energy: -172.040691 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -40.774 flat angles C4'-P-C4' energy: -47.204 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -18.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -382.403585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.403585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.403585 (E_RNA) where: Base-Base interactions energy: -211.075 where: short stacking energy: -109.497 Base-Backbone interact. energy: -1.413 local terms energy: -169.914731 where: bonds (distance) C4'-P energy: -43.024 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -12.879 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: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -383.150951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.150951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.150951 (E_RNA) where: Base-Base interactions energy: -211.424 where: short stacking energy: -121.141 Base-Backbone interact. energy: 3.751 local terms energy: -175.477826 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -48.610 flat angles C4'-P-C4' energy: -39.763 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -17.996 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: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -233.854196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.854196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.854196 (E_RNA) where: Base-Base interactions energy: -97.668 where: short stacking energy: -81.163 Base-Backbone interact. energy: 2.482 local terms energy: -138.668151 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -41.084 flat angles C4'-P-C4' energy: -43.194 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: 2.685 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: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -953.240439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.240439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.240439 (E_RNA) where: Base-Base interactions energy: -662.818 where: short stacking energy: -286.922 Base-Backbone interact. energy: -1.536 local terms energy: -288.885628 where: bonds (distance) C4'-P energy: -55.261 bonds (distance) P-C4' energy: -50.511 flat angles C4'-P-C4' energy: -57.185 flat angles P-C4'-P energy: -43.148 tors. eta vs tors. theta energy: -82.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -847.184617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.184617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.184617 (E_RNA) where: Base-Base interactions energy: -600.269 where: short stacking energy: -259.988 Base-Backbone interact. energy: 1.008 local terms energy: -247.923941 where: bonds (distance) C4'-P energy: -51.507 bonds (distance) P-C4' energy: -44.811 flat angles C4'-P-C4' energy: -47.992 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -71.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -819.907426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.907426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.907426 (E_RNA) where: Base-Base interactions energy: -544.275 where: short stacking energy: -254.510 Base-Backbone interact. energy: -0.570 local terms energy: -275.062128 where: bonds (distance) C4'-P energy: -58.796 bonds (distance) P-C4' energy: -48.249 flat angles C4'-P-C4' energy: -51.485 flat angles P-C4'-P energy: -42.976 tors. eta vs tors. theta energy: -73.556 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: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -716.729878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.729878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.729878 (E_RNA) where: Base-Base interactions energy: -481.500 where: short stacking energy: -210.817 Base-Backbone interact. energy: 1.322 local terms energy: -236.551016 where: bonds (distance) C4'-P energy: -48.299 bonds (distance) P-C4' energy: -43.720 flat angles C4'-P-C4' energy: -53.539 flat angles P-C4'-P energy: -35.427 tors. eta vs tors. theta energy: -55.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -713.623595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.623595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.623595 (E_RNA) where: Base-Base interactions energy: -498.981 where: short stacking energy: -210.089 Base-Backbone interact. energy: -1.613 local terms energy: -213.029748 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -49.822 flat angles C4'-P-C4' energy: -50.722 flat angles P-C4'-P energy: -27.861 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: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -627.720616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.720616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.720616 (E_RNA) where: Base-Base interactions energy: -423.536 where: short stacking energy: -163.429 Base-Backbone interact. energy: -0.914 local terms energy: -203.271174 where: bonds (distance) C4'-P energy: -49.970 bonds (distance) P-C4' energy: -45.046 flat angles C4'-P-C4' energy: -37.121 flat angles P-C4'-P energy: -35.854 tors. eta vs tors. theta energy: -35.281 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: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -395.225750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.225750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.225750 (E_RNA) where: Base-Base interactions energy: -220.748 where: short stacking energy: -134.502 Base-Backbone interact. energy: 0.066 local terms energy: -174.543046 where: bonds (distance) C4'-P energy: -51.153 bonds (distance) P-C4' energy: -37.599 flat angles C4'-P-C4' energy: -40.491 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -13.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -384.085935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.085935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.085935 (E_RNA) where: Base-Base interactions energy: -234.618 where: short stacking energy: -133.565 Base-Backbone interact. energy: 0.385 local terms energy: -149.852577 where: bonds (distance) C4'-P energy: -42.649 bonds (distance) P-C4' energy: -41.106 flat angles C4'-P-C4' energy: -44.583 flat angles P-C4'-P energy: -6.125 tors. eta vs tors. theta energy: -15.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -344.862592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.862592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.862592 (E_RNA) where: Base-Base interactions energy: -184.532 where: short stacking energy: -104.670 Base-Backbone interact. energy: -1.895 local terms energy: -158.435115 where: bonds (distance) C4'-P energy: -47.975 bonds (distance) P-C4' energy: -40.452 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -7.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -232.389592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.389592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.389592 (E_RNA) where: Base-Base interactions energy: -96.476 where: short stacking energy: -66.683 Base-Backbone interact. energy: 1.317 local terms energy: -137.230653 where: bonds (distance) C4'-P energy: -46.104 bonds (distance) P-C4' energy: -45.613 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: 2.165 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: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -935.538931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.538931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.538931 (E_RNA) where: Base-Base interactions energy: -665.916 where: short stacking energy: -288.093 Base-Backbone interact. energy: -1.458 local terms energy: -268.164949 where: bonds (distance) C4'-P energy: -49.004 bonds (distance) P-C4' energy: -37.518 flat angles C4'-P-C4' energy: -58.596 flat angles P-C4'-P energy: -38.032 tors. eta vs tors. theta energy: -85.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -858.738871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.738871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.738871 (E_RNA) where: Base-Base interactions energy: -585.577 where: short stacking energy: -248.941 Base-Backbone interact. energy: -1.872 local terms energy: -271.290647 where: bonds (distance) C4'-P energy: -44.774 bonds (distance) P-C4' energy: -59.852 flat angles C4'-P-C4' energy: -54.372 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -78.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -834.800180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.800180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.800180 (E_RNA) where: Base-Base interactions energy: -574.344 where: short stacking energy: -242.144 Base-Backbone interact. energy: -1.412 local terms energy: -259.043787 where: bonds (distance) C4'-P energy: -43.189 bonds (distance) P-C4' energy: -51.126 flat angles C4'-P-C4' energy: -51.171 flat angles P-C4'-P energy: -43.471 tors. eta vs tors. theta energy: -70.087 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: 4, replica: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -694.804467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.804467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.804467 (E_RNA) where: Base-Base interactions energy: -457.710 where: short stacking energy: -206.552 Base-Backbone interact. energy: -3.405 local terms energy: -233.689525 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -50.719 flat angles C4'-P-C4' energy: -50.982 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -52.551 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: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -663.774992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.774992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.774992 (E_RNA) where: Base-Base interactions energy: -448.961 where: short stacking energy: -187.649 Base-Backbone interact. energy: -1.832 local terms energy: -212.981486 where: bonds (distance) C4'-P energy: -47.569 bonds (distance) P-C4' energy: -41.324 flat angles C4'-P-C4' energy: -49.923 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -41.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -631.906977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.906977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.906977 (E_RNA) where: Base-Base interactions energy: -417.807 where: short stacking energy: -187.522 Base-Backbone interact. energy: -1.367 local terms energy: -212.732569 where: bonds (distance) C4'-P energy: -36.953 bonds (distance) P-C4' energy: -50.059 flat angles C4'-P-C4' energy: -47.532 flat angles P-C4'-P energy: -36.912 tors. eta vs tors. theta energy: -41.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -427.104349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.104349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.104349 (E_RNA) where: Base-Base interactions energy: -221.299 where: short stacking energy: -139.065 Base-Backbone interact. energy: -1.995 local terms energy: -203.810098 where: bonds (distance) C4'-P energy: -53.476 bonds (distance) P-C4' energy: -42.662 flat angles C4'-P-C4' energy: -48.925 flat angles P-C4'-P energy: -33.139 tors. eta vs tors. theta energy: -25.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -395.313604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.313604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.313604 (E_RNA) where: Base-Base interactions energy: -240.648 where: short stacking energy: -132.574 Base-Backbone interact. energy: -1.515 local terms energy: -153.151108 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -46.038 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -16.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -244.918758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.918758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.918758 (E_RNA) where: Base-Base interactions energy: -115.354 where: short stacking energy: -83.983 Base-Backbone interact. energy: -1.160 local terms energy: -128.404116 where: bonds (distance) C4'-P energy: -41.188 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -37.575 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -1.212 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: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -330.358733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.358733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.358733 (E_RNA) where: Base-Base interactions energy: -158.073 where: short stacking energy: -100.869 Base-Backbone interact. energy: 6.165 local terms energy: -178.451366 where: bonds (distance) C4'-P energy: -42.678 bonds (distance) P-C4' energy: -48.735 flat angles C4'-P-C4' energy: -47.036 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -13.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -934.305826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.305826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.305826 (E_RNA) where: Base-Base interactions energy: -654.733 where: short stacking energy: -299.312 Base-Backbone interact. energy: -0.422 local terms energy: -279.150811 where: bonds (distance) C4'-P energy: -54.196 bonds (distance) P-C4' energy: -47.069 flat angles C4'-P-C4' energy: -55.273 flat angles P-C4'-P energy: -35.734 tors. eta vs tors. theta energy: -86.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -846.561845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.561845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.561845 (E_RNA) where: Base-Base interactions energy: -574.123 where: short stacking energy: -248.214 Base-Backbone interact. energy: 0.462 local terms energy: -272.900816 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -52.923 flat angles C4'-P-C4' energy: -57.926 flat angles P-C4'-P energy: -39.545 tors. eta vs tors. theta energy: -77.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -840.535448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.535448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.535448 (E_RNA) where: Base-Base interactions energy: -571.310 where: short stacking energy: -246.460 Base-Backbone interact. energy: 0.428 local terms energy: -269.652949 where: bonds (distance) C4'-P energy: -55.249 bonds (distance) P-C4' energy: -51.138 flat angles C4'-P-C4' energy: -55.850 flat angles P-C4'-P energy: -33.980 tors. eta vs tors. theta energy: -73.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -695.270944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.270944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.270944 (E_RNA) where: Base-Base interactions energy: -460.936 where: short stacking energy: -191.308 Base-Backbone interact. energy: -0.589 local terms energy: -233.745960 where: bonds (distance) C4'-P energy: -49.671 bonds (distance) P-C4' energy: -51.681 flat angles C4'-P-C4' energy: -49.679 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -733.947909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.947909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.947909 (E_RNA) where: Base-Base interactions energy: -489.425 where: short stacking energy: -216.462 Base-Backbone interact. energy: -1.537 local terms energy: -242.985360 where: bonds (distance) C4'-P energy: -50.865 bonds (distance) P-C4' energy: -47.115 flat angles C4'-P-C4' energy: -58.599 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -56.995 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: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -649.254526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.254526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.254526 (E_RNA) where: Base-Base interactions energy: -432.737 where: short stacking energy: -183.495 Base-Backbone interact. energy: -1.087 local terms energy: -215.431111 where: bonds (distance) C4'-P energy: -50.469 bonds (distance) P-C4' energy: -49.470 flat angles C4'-P-C4' energy: -44.156 flat angles P-C4'-P energy: -33.574 tors. eta vs tors. theta energy: -37.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -411.209222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.209222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.209222 (E_RNA) where: Base-Base interactions energy: -227.218 where: short stacking energy: -139.931 Base-Backbone interact. energy: -1.466 local terms energy: -182.525826 where: bonds (distance) C4'-P energy: -39.282 bonds (distance) P-C4' energy: -49.908 flat angles C4'-P-C4' energy: -44.376 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -24.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -405.266873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.266873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.266873 (E_RNA) where: Base-Base interactions energy: -255.396 where: short stacking energy: -122.732 Base-Backbone interact. energy: 1.735 local terms energy: -151.605756 where: bonds (distance) C4'-P energy: -46.074 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -37.011 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -4.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -253.836770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.836770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.836770 (E_RNA) where: Base-Base interactions energy: -93.805 where: short stacking energy: -84.543 Base-Backbone interact. energy: -1.221 local terms energy: -158.811237 where: bonds (distance) C4'-P energy: -40.742 bonds (distance) P-C4' energy: -44.082 flat angles C4'-P-C4' energy: -38.017 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -10.155 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: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -294.146512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.146512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.146512 (E_RNA) where: Base-Base interactions energy: -141.269 where: short stacking energy: -79.821 Base-Backbone interact. energy: -1.668 local terms energy: -151.209201 where: bonds (distance) C4'-P energy: -48.439 bonds (distance) P-C4' energy: -35.796 flat angles C4'-P-C4' energy: -39.581 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -2.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -927.956926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.956926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.956926 (E_RNA) where: Base-Base interactions energy: -637.382 where: short stacking energy: -270.756 Base-Backbone interact. energy: -1.541 local terms energy: -289.033891 where: bonds (distance) C4'-P energy: -49.462 bonds (distance) P-C4' energy: -51.255 flat angles C4'-P-C4' energy: -63.154 flat angles P-C4'-P energy: -43.890 tors. eta vs tors. theta energy: -81.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -858.455978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.455978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.455978 (E_RNA) where: Base-Base interactions energy: -580.783 where: short stacking energy: -263.192 Base-Backbone interact. energy: -2.338 local terms energy: -275.334389 where: bonds (distance) C4'-P energy: -50.571 bonds (distance) P-C4' energy: -46.239 flat angles C4'-P-C4' energy: -56.293 flat angles P-C4'-P energy: -42.894 tors. eta vs tors. theta energy: -79.338 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: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -868.075279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.075279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.075279 (E_RNA) where: Base-Base interactions energy: -597.004 where: short stacking energy: -281.155 Base-Backbone interact. energy: -1.330 local terms energy: -269.741525 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -52.262 flat angles C4'-P-C4' energy: -58.121 flat angles P-C4'-P energy: -34.970 tors. eta vs tors. theta energy: -82.826 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: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -719.060825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.060825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.060825 (E_RNA) where: Base-Base interactions energy: -486.130 where: short stacking energy: -201.203 Base-Backbone interact. energy: -2.688 local terms energy: -230.242335 where: bonds (distance) C4'-P energy: -45.293 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -54.741 flat angles P-C4'-P energy: -30.680 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: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -662.904604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.904604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.904604 (E_RNA) where: Base-Base interactions energy: -450.046 where: short stacking energy: -172.235 Base-Backbone interact. energy: -2.363 local terms energy: -210.496006 where: bonds (distance) C4'-P energy: -54.375 bonds (distance) P-C4' energy: -35.960 flat angles C4'-P-C4' energy: -50.399 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -42.314 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: 84 Temperature: 1.150000 Total energy: -707.930746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.930746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.930746 (E_RNA) where: Base-Base interactions energy: -486.048 where: short stacking energy: -221.905 Base-Backbone interact. energy: -1.401 local terms energy: -220.481694 where: bonds (distance) C4'-P energy: -41.973 bonds (distance) P-C4' energy: -41.414 flat angles C4'-P-C4' energy: -43.004 flat angles P-C4'-P energy: -36.623 tors. eta vs tors. theta energy: -57.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -434.360415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.360415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.360415 (E_RNA) where: Base-Base interactions energy: -243.233 where: short stacking energy: -131.633 Base-Backbone interact. energy: -0.869 local terms energy: -190.258243 where: bonds (distance) C4'-P energy: -52.198 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -42.305 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -19.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -413.604578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.604578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.604578 (E_RNA) where: Base-Base interactions energy: -242.300 where: short stacking energy: -124.595 Base-Backbone interact. energy: 0.536 local terms energy: -171.839861 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -47.972 flat angles C4'-P-C4' energy: -44.427 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -11.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -296.463579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.463579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.463579 (E_RNA) where: Base-Base interactions energy: -142.905 where: short stacking energy: -98.069 Base-Backbone interact. energy: 2.747 local terms energy: -156.305017 where: bonds (distance) C4'-P energy: -49.595 bonds (distance) P-C4' energy: -38.834 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -5.597 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: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -243.407105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.407105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.407105 (E_RNA) where: Base-Base interactions energy: -106.628 where: short stacking energy: -84.423 Base-Backbone interact. energy: -1.463 local terms energy: -135.316139 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: 4.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -942.213909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.213909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.213909 (E_RNA) where: Base-Base interactions energy: -639.835 where: short stacking energy: -277.655 Base-Backbone interact. energy: 0.239 local terms energy: -302.618398 where: bonds (distance) C4'-P energy: -62.123 bonds (distance) P-C4' energy: -46.671 flat angles C4'-P-C4' energy: -63.126 flat angles P-C4'-P energy: -46.320 tors. eta vs tors. theta energy: -84.378 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: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -868.450500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.450500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.450500 (E_RNA) where: Base-Base interactions energy: -605.346 where: short stacking energy: -259.189 Base-Backbone interact. energy: -1.585 local terms energy: -261.519346 where: bonds (distance) C4'-P energy: -42.068 bonds (distance) P-C4' energy: -52.215 flat angles C4'-P-C4' energy: -56.102 flat angles P-C4'-P energy: -37.486 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: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -824.693689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.693689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.693689 (E_RNA) where: Base-Base interactions energy: -571.324 where: short stacking energy: -245.130 Base-Backbone interact. energy: -1.389 local terms energy: -251.980639 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -52.485 flat angles P-C4'-P energy: -36.968 tors. eta vs tors. theta energy: -69.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -742.510486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.510486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.510486 (E_RNA) where: Base-Base interactions energy: -500.980 where: short stacking energy: -200.937 Base-Backbone interact. energy: 2.015 local terms energy: -243.544969 where: bonds (distance) C4'-P energy: -47.950 bonds (distance) P-C4' energy: -54.622 flat angles C4'-P-C4' energy: -50.356 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -58.714 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: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -685.116104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.116104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.116104 (E_RNA) where: Base-Base interactions energy: -471.882 where: short stacking energy: -216.547 Base-Backbone interact. energy: 3.068 local terms energy: -216.302271 where: bonds (distance) C4'-P energy: -46.798 bonds (distance) P-C4' energy: -48.199 flat angles C4'-P-C4' energy: -39.133 flat angles P-C4'-P energy: -34.390 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -695.752038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.752038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.752038 (E_RNA) where: Base-Base interactions energy: -466.138 where: short stacking energy: -188.419 Base-Backbone interact. energy: -0.003 local terms energy: -229.611871 where: bonds (distance) C4'-P energy: -52.372 bonds (distance) P-C4' energy: -44.608 flat angles C4'-P-C4' energy: -51.687 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -52.457 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: 85 Temperature: 1.200000 Total energy: -456.878351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.878351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.878351 (E_RNA) where: Base-Base interactions energy: -280.473 where: short stacking energy: -148.752 Base-Backbone interact. energy: -1.467 local terms energy: -174.938066 where: bonds (distance) C4'-P energy: -47.406 bonds (distance) P-C4' energy: -37.688 flat angles C4'-P-C4' energy: -44.249 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -24.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -423.262253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.262253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.262253 (E_RNA) where: Base-Base interactions energy: -246.157 where: short stacking energy: -122.196 Base-Backbone interact. energy: -0.713 local terms energy: -176.393037 where: bonds (distance) C4'-P energy: -46.027 bonds (distance) P-C4' energy: -36.486 flat angles C4'-P-C4' energy: -49.548 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -18.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -312.930522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.930522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.930522 (E_RNA) where: Base-Base interactions energy: -163.993 where: short stacking energy: -96.358 Base-Backbone interact. energy: 1.717 local terms energy: -150.655211 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -50.063 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -10.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -231.212739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.212739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.212739 (E_RNA) where: Base-Base interactions energy: -89.810 where: short stacking energy: -79.507 Base-Backbone interact. energy: 0.612 local terms energy: -142.014762 where: bonds (distance) C4'-P energy: -43.726 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -3.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -935.380357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.380357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.380357 (E_RNA) where: Base-Base interactions energy: -655.573 where: short stacking energy: -289.474 Base-Backbone interact. energy: -0.689 local terms energy: -279.118822 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -49.678 flat angles C4'-P-C4' energy: -59.475 flat angles P-C4'-P energy: -37.842 tors. eta vs tors. theta energy: -84.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -870.816938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.816938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.816938 (E_RNA) where: Base-Base interactions energy: -595.445 where: short stacking energy: -264.062 Base-Backbone interact. energy: -1.537 local terms energy: -273.835230 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -58.472 flat angles C4'-P-C4' energy: -53.108 flat angles P-C4'-P energy: -38.522 tors. eta vs tors. theta energy: -75.805 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: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -793.541797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.541797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.541797 (E_RNA) where: Base-Base interactions energy: -534.750 where: short stacking energy: -245.817 Base-Backbone interact. energy: -2.064 local terms energy: -256.727224 where: bonds (distance) C4'-P energy: -43.371 bonds (distance) P-C4' energy: -47.908 flat angles C4'-P-C4' energy: -50.549 flat angles P-C4'-P energy: -42.962 tors. eta vs tors. theta energy: -71.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -713.419384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.419384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.419384 (E_RNA) where: Base-Base interactions energy: -482.065 where: short stacking energy: -197.624 Base-Backbone interact. energy: -0.199 local terms energy: -231.154782 where: bonds (distance) C4'-P energy: -57.757 bonds (distance) P-C4' energy: -49.653 flat angles C4'-P-C4' energy: -49.708 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -49.976 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: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -697.229248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.229248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.229248 (E_RNA) where: Base-Base interactions energy: -472.831 where: short stacking energy: -197.819 Base-Backbone interact. energy: -1.986 local terms energy: -222.411589 where: bonds (distance) C4'-P energy: -52.614 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -54.039 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -44.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -674.090197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.090197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.090197 (E_RNA) where: Base-Base interactions energy: -459.551 where: short stacking energy: -187.847 Base-Backbone interact. energy: -0.871 local terms energy: -213.668495 where: bonds (distance) C4'-P energy: -47.831 bonds (distance) P-C4' energy: -51.581 flat angles C4'-P-C4' energy: -47.254 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -38.320 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: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -467.665098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.665098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.665098 (E_RNA) where: Base-Base interactions energy: -290.537 where: short stacking energy: -141.447 Base-Backbone interact. energy: 0.068 local terms energy: -177.195917 where: bonds (distance) C4'-P energy: -47.964 bonds (distance) P-C4' energy: -42.775 flat angles C4'-P-C4' energy: -47.166 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -24.150 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: 86 Temperature: 1.250000 Total energy: -412.253820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.253820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.253820 (E_RNA) where: Base-Base interactions energy: -223.044 where: short stacking energy: -114.943 Base-Backbone interact. energy: 0.238 local terms energy: -189.447966 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -50.155 flat angles P-C4'-P energy: -36.341 tors. eta vs tors. theta energy: -21.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -344.827642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.827642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.827642 (E_RNA) where: Base-Base interactions energy: -164.143 where: short stacking energy: -111.254 Base-Backbone interact. energy: -0.305 local terms energy: -180.379694 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -51.596 flat angles C4'-P-C4' energy: -36.194 flat angles P-C4'-P energy: -33.365 tors. eta vs tors. theta energy: -20.436 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: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -238.808585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.808585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.808585 (E_RNA) where: Base-Base interactions energy: -88.833 where: short stacking energy: -81.340 Base-Backbone interact. energy: -1.054 local terms energy: -148.920979 where: bonds (distance) C4'-P energy: -43.618 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: 0.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -940.120585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.120585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.120585 (E_RNA) where: Base-Base interactions energy: -660.347 where: short stacking energy: -288.262 Base-Backbone interact. energy: -0.158 local terms energy: -279.615211 where: bonds (distance) C4'-P energy: -53.226 bonds (distance) P-C4' energy: -49.370 flat angles C4'-P-C4' energy: -56.814 flat angles P-C4'-P energy: -37.005 tors. eta vs tors. theta energy: -83.200 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: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -847.374254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.374254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.374254 (E_RNA) where: Base-Base interactions energy: -591.801 where: short stacking energy: -236.584 Base-Backbone interact. energy: -1.680 local terms energy: -253.893140 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -54.736 flat angles C4'-P-C4' energy: -55.127 flat angles P-C4'-P energy: -35.442 tors. eta vs tors. theta energy: -67.971 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: 87 Temperature: 1.000000 Total energy: -794.352692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.352692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.352692 (E_RNA) where: Base-Base interactions energy: -542.655 where: short stacking energy: -243.728 Base-Backbone interact. energy: -1.918 local terms energy: -249.779870 where: bonds (distance) C4'-P energy: -47.401 bonds (distance) P-C4' energy: -46.092 flat angles C4'-P-C4' energy: -54.386 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -75.492 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: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -712.621260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.621260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.621260 (E_RNA) where: Base-Base interactions energy: -470.542 where: short stacking energy: -215.262 Base-Backbone interact. energy: -1.751 local terms energy: -240.327943 where: bonds (distance) C4'-P energy: -40.402 bonds (distance) P-C4' energy: -51.734 flat angles C4'-P-C4' energy: -48.003 flat angles P-C4'-P energy: -43.355 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: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -697.233220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.233220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.233220 (E_RNA) where: Base-Base interactions energy: -484.418 where: short stacking energy: -203.925 Base-Backbone interact. energy: 0.239 local terms energy: -213.054404 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -50.948 flat angles C4'-P-C4' energy: -41.944 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -44.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -626.590938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.590938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.590938 (E_RNA) where: Base-Base interactions energy: -407.010 where: short stacking energy: -190.340 Base-Backbone interact. energy: -1.483 local terms energy: -218.097890 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -51.304 flat angles P-C4'-P energy: -33.576 tors. eta vs tors. theta energy: -55.165 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: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -463.129634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.129634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.129634 (E_RNA) where: Base-Base interactions energy: -270.122 where: short stacking energy: -121.117 Base-Backbone interact. energy: 0.273 local terms energy: -193.280369 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -52.759 flat angles C4'-P-C4' energy: -49.460 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -21.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -428.397375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.397375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.397375 (E_RNA) where: Base-Base interactions energy: -256.428 where: short stacking energy: -132.756 Base-Backbone interact. energy: -0.856 local terms energy: -171.113380 where: bonds (distance) C4'-P energy: -34.974 bonds (distance) P-C4' energy: -42.580 flat angles C4'-P-C4' energy: -38.018 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -21.738 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: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -287.025576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.025576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.025576 (E_RNA) where: Base-Base interactions energy: -139.103 where: short stacking energy: -77.597 Base-Backbone interact. energy: 0.112 local terms energy: -148.034193 where: bonds (distance) C4'-P energy: -34.009 bonds (distance) P-C4' energy: -45.634 flat angles C4'-P-C4' energy: -45.533 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: 4.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -208.893001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.893001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.893001 (E_RNA) where: Base-Base interactions energy: -74.156 where: short stacking energy: -65.889 Base-Backbone interact. energy: -1.691 local terms energy: -133.046091 where: bonds (distance) C4'-P energy: -33.007 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -38.415 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: 5.895 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: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -929.487741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.487741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.487741 (E_RNA) where: Base-Base interactions energy: -631.495 where: short stacking energy: -280.811 Base-Backbone interact. energy: -1.026 local terms energy: -296.967228 where: bonds (distance) C4'-P energy: -53.916 bonds (distance) P-C4' energy: -57.017 flat angles C4'-P-C4' energy: -60.221 flat angles P-C4'-P energy: -41.693 tors. eta vs tors. theta energy: -84.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -862.879520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.879520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.879520 (E_RNA) where: Base-Base interactions energy: -606.020 where: short stacking energy: -247.152 Base-Backbone interact. energy: -2.020 local terms energy: -254.840407 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -47.527 flat angles C4'-P-C4' energy: -55.925 flat angles P-C4'-P energy: -38.099 tors. eta vs tors. theta energy: -69.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -785.229484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.229484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.229484 (E_RNA) where: Base-Base interactions energy: -535.505 where: short stacking energy: -239.587 Base-Backbone interact. energy: -0.089 local terms energy: -249.635931 where: bonds (distance) C4'-P energy: -51.316 bonds (distance) P-C4' energy: -51.192 flat angles C4'-P-C4' energy: -52.078 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: -65.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -678.845084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.845084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.845084 (E_RNA) where: Base-Base interactions energy: -459.253 where: short stacking energy: -193.297 Base-Backbone interact. energy: -1.201 local terms energy: -218.390560 where: bonds (distance) C4'-P energy: -42.065 bonds (distance) P-C4' energy: -42.293 flat angles C4'-P-C4' energy: -55.384 flat angles P-C4'-P energy: -38.438 tors. eta vs tors. theta energy: -40.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -656.059753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.059753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.059753 (E_RNA) where: Base-Base interactions energy: -435.373 where: short stacking energy: -180.542 Base-Backbone interact. energy: -3.077 local terms energy: -217.610214 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -40.920 flat angles C4'-P-C4' energy: -50.036 flat angles P-C4'-P energy: -38.478 tors. eta vs tors. theta energy: -42.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -688.468718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.468718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.468718 (E_RNA) where: Base-Base interactions energy: -478.725 where: short stacking energy: -196.729 Base-Backbone interact. energy: -2.837 local terms energy: -206.906261 where: bonds (distance) C4'-P energy: -45.508 bonds (distance) P-C4' energy: -51.817 flat angles C4'-P-C4' energy: -40.550 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -40.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -484.717955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.717955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.717955 (E_RNA) where: Base-Base interactions energy: -280.981 where: short stacking energy: -139.092 Base-Backbone interact. energy: -1.803 local terms energy: -201.934026 where: bonds (distance) C4'-P energy: -44.989 bonds (distance) P-C4' energy: -48.798 flat angles C4'-P-C4' energy: -57.328 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -25.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -449.998297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.998297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.998297 (E_RNA) where: Base-Base interactions energy: -263.235 where: short stacking energy: -136.612 Base-Backbone interact. energy: -0.342 local terms energy: -186.420860 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -48.724 flat angles C4'-P-C4' energy: -38.563 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -27.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -249.073938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.073938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.073938 (E_RNA) where: Base-Base interactions energy: -109.281 where: short stacking energy: -62.973 Base-Backbone interact. energy: 0.731 local terms energy: -140.524426 where: bonds (distance) C4'-P energy: -33.864 bonds (distance) P-C4' energy: -50.336 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -3.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -225.088153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.088153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.088153 (E_RNA) where: Base-Base interactions energy: -106.287 where: short stacking energy: -103.642 Base-Backbone interact. energy: -0.663 local terms energy: -118.138999 where: bonds (distance) C4'-P energy: -38.682 bonds (distance) P-C4' energy: -38.060 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: 1.653 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: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -958.464229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.464229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.464229 (E_RNA) where: Base-Base interactions energy: -673.836 where: short stacking energy: -297.360 Base-Backbone interact. energy: -1.160 local terms energy: -283.468351 where: bonds (distance) C4'-P energy: -47.479 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -65.852 flat angles P-C4'-P energy: -39.397 tors. eta vs tors. theta energy: -82.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -860.463989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.463989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.463989 (E_RNA) where: Base-Base interactions energy: -598.844 where: short stacking energy: -247.100 Base-Backbone interact. energy: -1.736 local terms energy: -259.883578 where: bonds (distance) C4'-P energy: -50.153 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -59.366 flat angles P-C4'-P energy: -38.065 tors. eta vs tors. theta energy: -65.951 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: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -822.928672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.928672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.928672 (E_RNA) where: Base-Base interactions energy: -559.681 where: short stacking energy: -235.404 Base-Backbone interact. energy: -3.420 local terms energy: -259.827849 where: bonds (distance) C4'-P energy: -53.611 bonds (distance) P-C4' energy: -46.515 flat angles C4'-P-C4' energy: -51.333 flat angles P-C4'-P energy: -36.415 tors. eta vs tors. theta energy: -71.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -713.896050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.896050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.896050 (E_RNA) where: Base-Base interactions energy: -483.165 where: short stacking energy: -209.508 Base-Backbone interact. energy: -0.635 local terms energy: -230.095435 where: bonds (distance) C4'-P energy: -48.847 bonds (distance) P-C4' energy: -51.250 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -655.066267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.066267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.066267 (E_RNA) where: Base-Base interactions energy: -436.957 where: short stacking energy: -190.503 Base-Backbone interact. energy: -2.014 local terms energy: -216.094690 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -43.922 flat angles C4'-P-C4' energy: -53.136 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -727.291795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.291795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.291795 (E_RNA) where: Base-Base interactions energy: -492.320 where: short stacking energy: -209.242 Base-Backbone interact. energy: -0.995 local terms energy: -233.976619 where: bonds (distance) C4'-P energy: -46.178 bonds (distance) P-C4' energy: -52.219 flat angles C4'-P-C4' energy: -49.903 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -55.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -480.204220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.204220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.204220 (E_RNA) where: Base-Base interactions energy: -287.006 where: short stacking energy: -137.910 Base-Backbone interact. energy: -0.202 local terms energy: -192.996141 where: bonds (distance) C4'-P energy: -51.490 bonds (distance) P-C4' energy: -44.205 flat angles C4'-P-C4' energy: -43.707 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -20.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -435.052322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.052322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.052322 (E_RNA) where: Base-Base interactions energy: -253.782 where: short stacking energy: -134.698 Base-Backbone interact. energy: 1.614 local terms energy: -182.885047 where: bonds (distance) C4'-P energy: -45.250 bonds (distance) P-C4' energy: -49.262 flat angles C4'-P-C4' energy: -39.835 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -20.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -245.483808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.483808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.483808 (E_RNA) where: Base-Base interactions energy: -86.634 where: short stacking energy: -82.828 Base-Backbone interact. energy: 0.602 local terms energy: -159.450973 where: bonds (distance) C4'-P energy: -41.967 bonds (distance) P-C4' energy: -41.901 flat angles C4'-P-C4' energy: -41.783 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -5.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -227.642385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.642385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.642385 (E_RNA) where: Base-Base interactions energy: -83.655 where: short stacking energy: -59.722 Base-Backbone interact. energy: -0.310 local terms energy: -143.677234 where: bonds (distance) C4'-P energy: -46.522 bonds (distance) P-C4' energy: -38.602 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: 0.973 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: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -940.736382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.736382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.736382 (E_RNA) where: Base-Base interactions energy: -643.805 where: short stacking energy: -279.413 Base-Backbone interact. energy: -0.102 local terms energy: -296.829528 where: bonds (distance) C4'-P energy: -49.673 bonds (distance) P-C4' energy: -51.931 flat angles C4'-P-C4' energy: -62.770 flat angles P-C4'-P energy: -45.960 tors. eta vs tors. theta energy: -86.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -851.840965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.840965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.840965 (E_RNA) where: Base-Base interactions energy: -579.046 where: short stacking energy: -248.143 Base-Backbone interact. energy: -2.695 local terms energy: -270.099949 where: bonds (distance) C4'-P energy: -50.545 bonds (distance) P-C4' energy: -62.824 flat angles C4'-P-C4' energy: -55.268 flat angles P-C4'-P energy: -33.780 tors. eta vs tors. theta energy: -67.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -811.198849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.198849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.198849 (E_RNA) where: Base-Base interactions energy: -567.640 where: short stacking energy: -256.012 Base-Backbone interact. energy: -2.661 local terms energy: -240.898640 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -46.187 flat angles C4'-P-C4' energy: -51.558 flat angles P-C4'-P energy: -37.156 tors. eta vs tors. theta energy: -74.078 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: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -716.388209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.388209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.388209 (E_RNA) where: Base-Base interactions energy: -486.962 where: short stacking energy: -205.569 Base-Backbone interact. energy: -0.853 local terms energy: -228.573196 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -51.302 flat angles C4'-P-C4' energy: -48.522 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -53.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -734.608991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.608991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.608991 (E_RNA) where: Base-Base interactions energy: -482.669 where: short stacking energy: -212.869 Base-Backbone interact. energy: 2.016 local terms energy: -253.955909 where: bonds (distance) C4'-P energy: -44.888 bonds (distance) P-C4' energy: -47.855 flat angles C4'-P-C4' energy: -58.429 flat angles P-C4'-P energy: -41.908 tors. eta vs tors. theta energy: -60.876 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: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -639.131914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.131914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.131914 (E_RNA) where: Base-Base interactions energy: -412.062 where: short stacking energy: -178.115 Base-Backbone interact. energy: -0.085 local terms energy: -226.985102 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -49.959 flat angles C4'-P-C4' energy: -55.342 flat angles P-C4'-P energy: -42.857 tors. eta vs tors. theta energy: -37.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -464.928327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.928327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.928327 (E_RNA) where: Base-Base interactions energy: -276.994 where: short stacking energy: -138.250 Base-Backbone interact. energy: 1.791 local terms energy: -189.725481 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -53.681 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -24.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -424.182673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.182673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.182673 (E_RNA) where: Base-Base interactions energy: -245.376 where: short stacking energy: -129.963 Base-Backbone interact. energy: -2.846 local terms energy: -175.961029 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -36.762 flat angles C4'-P-C4' energy: -43.073 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -20.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -271.192627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.192627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.192627 (E_RNA) where: Base-Base interactions energy: -115.931 where: short stacking energy: -85.463 Base-Backbone interact. energy: -0.951 local terms energy: -154.310654 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -45.395 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -2.942 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: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -224.923714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.923714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.923714 (E_RNA) where: Base-Base interactions energy: -80.671 where: short stacking energy: -74.012 Base-Backbone interact. energy: 2.018 local terms energy: -146.270635 where: bonds (distance) C4'-P energy: -43.606 bonds (distance) P-C4' energy: -41.716 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: 1.964 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: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -941.028393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.028393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.028393 (E_RNA) where: Base-Base interactions energy: -641.581 where: short stacking energy: -289.522 Base-Backbone interact. energy: -0.068 local terms energy: -299.379224 where: bonds (distance) C4'-P energy: -53.679 bonds (distance) P-C4' energy: -49.977 flat angles C4'-P-C4' energy: -62.416 flat angles P-C4'-P energy: -45.601 tors. eta vs tors. theta energy: -87.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -827.746977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.746977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.746977 (E_RNA) where: Base-Base interactions energy: -561.435 where: short stacking energy: -245.060 Base-Backbone interact. energy: -3.343 local terms energy: -262.969452 where: bonds (distance) C4'-P energy: -44.482 bonds (distance) P-C4' energy: -53.451 flat angles C4'-P-C4' energy: -57.336 flat angles P-C4'-P energy: -40.000 tors. eta vs tors. theta energy: -67.701 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: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -821.349080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.349080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.349080 (E_RNA) where: Base-Base interactions energy: -576.040 where: short stacking energy: -241.443 Base-Backbone interact. energy: -0.907 local terms energy: -244.401592 where: bonds (distance) C4'-P energy: -47.743 bonds (distance) P-C4' energy: -47.585 flat angles C4'-P-C4' energy: -58.084 flat angles P-C4'-P energy: -25.325 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: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -748.882737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.882737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.882737 (E_RNA) where: Base-Base interactions energy: -502.311 where: short stacking energy: -216.111 Base-Backbone interact. energy: -0.318 local terms energy: -246.253875 where: bonds (distance) C4'-P energy: -45.929 bonds (distance) P-C4' energy: -53.585 flat angles C4'-P-C4' energy: -54.030 flat angles P-C4'-P energy: -36.620 tors. eta vs tors. theta energy: -56.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -700.297969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.297969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.297969 (E_RNA) where: Base-Base interactions energy: -475.203 where: short stacking energy: -205.081 Base-Backbone interact. energy: -0.119 local terms energy: -224.975280 where: bonds (distance) C4'-P energy: -37.889 bonds (distance) P-C4' energy: -51.094 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -40.176 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -603.284738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.284738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.284738 (E_RNA) where: Base-Base interactions energy: -398.725 where: short stacking energy: -177.490 Base-Backbone interact. energy: 0.480 local terms energy: -205.040341 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -44.981 flat angles C4'-P-C4' energy: -48.152 flat angles P-C4'-P energy: -29.815 tors. eta vs tors. theta energy: -40.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -465.642026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.642026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.642026 (E_RNA) where: Base-Base interactions energy: -293.130 where: short stacking energy: -131.798 Base-Backbone interact. energy: 2.003 local terms energy: -174.514454 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -56.180 flat angles C4'-P-C4' energy: -44.993 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -19.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -439.389057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.389057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.389057 (E_RNA) where: Base-Base interactions energy: -265.323 where: short stacking energy: -151.418 Base-Backbone interact. energy: -0.516 local terms energy: -173.549861 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -49.132 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -29.548 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: 9, replica: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -324.093523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.093523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.093523 (E_RNA) where: Base-Base interactions energy: -166.518 where: short stacking energy: -95.000 Base-Backbone interact. energy: -0.475 local terms energy: -157.100433 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -40.069 flat angles C4'-P-C4' energy: -43.177 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -7.418 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: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -240.057554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.057554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.057554 (E_RNA) where: Base-Base interactions energy: -95.789 where: short stacking energy: -71.789 Base-Backbone interact. energy: 2.565 local terms energy: -146.834458 where: bonds (distance) C4'-P energy: -45.762 bonds (distance) P-C4' energy: -33.448 flat angles C4'-P-C4' energy: -37.375 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -8.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -944.812870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.812870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.812870 (E_RNA) where: Base-Base interactions energy: -641.933 where: short stacking energy: -291.077 Base-Backbone interact. energy: -0.596 local terms energy: -302.283534 where: bonds (distance) C4'-P energy: -53.208 bonds (distance) P-C4' energy: -49.105 flat angles C4'-P-C4' energy: -60.151 flat angles P-C4'-P energy: -45.789 tors. eta vs tors. theta energy: -94.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -819.372076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.372076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.372076 (E_RNA) where: Base-Base interactions energy: -552.119 where: short stacking energy: -246.220 Base-Backbone interact. energy: -0.230 local terms energy: -267.022504 where: bonds (distance) C4'-P energy: -56.643 bonds (distance) P-C4' energy: -49.643 flat angles C4'-P-C4' energy: -47.145 flat angles P-C4'-P energy: -37.760 tors. eta vs tors. theta energy: -75.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -814.364549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.364549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.364549 (E_RNA) where: Base-Base interactions energy: -570.990 where: short stacking energy: -242.190 Base-Backbone interact. energy: -1.661 local terms energy: -241.713224 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -51.169 flat angles C4'-P-C4' energy: -51.741 flat angles P-C4'-P energy: -31.398 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: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -778.552493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.552493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.552493 (E_RNA) where: Base-Base interactions energy: -519.466 where: short stacking energy: -228.209 Base-Backbone interact. energy: -0.350 local terms energy: -258.736815 where: bonds (distance) C4'-P energy: -52.054 bonds (distance) P-C4' energy: -53.897 flat angles C4'-P-C4' energy: -56.714 flat angles P-C4'-P energy: -33.843 tors. eta vs tors. theta energy: -62.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -691.426066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.426066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.426066 (E_RNA) where: Base-Base interactions energy: -469.073 where: short stacking energy: -204.950 Base-Backbone interact. energy: -1.640 local terms energy: -220.713029 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -51.784 flat angles C4'-P-C4' energy: -48.236 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -55.739 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: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -569.072979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.072979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.072979 (E_RNA) where: Base-Base interactions energy: -372.375 where: short stacking energy: -163.043 Base-Backbone interact. energy: 1.728 local terms energy: -198.425797 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -51.406 flat angles C4'-P-C4' energy: -43.121 flat angles P-C4'-P energy: -36.776 tors. eta vs tors. theta energy: -27.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -456.202507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.202507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.202507 (E_RNA) where: Base-Base interactions energy: -289.322 where: short stacking energy: -143.561 Base-Backbone interact. energy: -0.452 local terms energy: -166.428691 where: bonds (distance) C4'-P energy: -47.328 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -44.496 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -19.621 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: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -463.473511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.473511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.473511 (E_RNA) where: Base-Base interactions energy: -266.174 where: short stacking energy: -134.000 Base-Backbone interact. energy: -0.420 local terms energy: -196.879944 where: bonds (distance) C4'-P energy: -48.927 bonds (distance) P-C4' energy: -47.752 flat angles C4'-P-C4' energy: -41.059 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -33.312 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: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -321.552984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.552984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.552984 (E_RNA) where: Base-Base interactions energy: -163.352 where: short stacking energy: -93.108 Base-Backbone interact. energy: 1.222 local terms energy: -159.423189 where: bonds (distance) C4'-P energy: -38.881 bonds (distance) P-C4' energy: -42.060 flat angles C4'-P-C4' energy: -47.427 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -7.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -238.878227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.878227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.878227 (E_RNA) where: Base-Base interactions energy: -98.386 where: short stacking energy: -69.322 Base-Backbone interact. energy: -0.054 local terms energy: -140.438459 where: bonds (distance) C4'-P energy: -45.603 bonds (distance) P-C4' energy: -49.231 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -12.582 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: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -924.703033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.703033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.703033 (E_RNA) where: Base-Base interactions energy: -621.296 where: short stacking energy: -277.484 Base-Backbone interact. energy: -0.608 local terms energy: -302.799101 where: bonds (distance) C4'-P energy: -51.264 bonds (distance) P-C4' energy: -56.455 flat angles C4'-P-C4' energy: -61.519 flat angles P-C4'-P energy: -43.005 tors. eta vs tors. theta energy: -90.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -830.391702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.391702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.391702 (E_RNA) where: Base-Base interactions energy: -561.605 where: short stacking energy: -258.674 Base-Backbone interact. energy: 1.511 local terms energy: -270.298368 where: bonds (distance) C4'-P energy: -52.570 bonds (distance) P-C4' energy: -46.147 flat angles C4'-P-C4' energy: -52.627 flat angles P-C4'-P energy: -43.378 tors. eta vs tors. theta energy: -75.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -828.451910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.451910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.451910 (E_RNA) where: Base-Base interactions energy: -573.786 where: short stacking energy: -239.199 Base-Backbone interact. energy: -2.944 local terms energy: -251.721316 where: bonds (distance) C4'-P energy: -50.686 bonds (distance) P-C4' energy: -51.577 flat angles C4'-P-C4' energy: -43.249 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -70.407 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: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -776.027062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.027062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.027062 (E_RNA) where: Base-Base interactions energy: -525.852 where: short stacking energy: -252.186 Base-Backbone interact. energy: -0.172 local terms energy: -250.003448 where: bonds (distance) C4'-P energy: -47.229 bonds (distance) P-C4' energy: -50.262 flat angles C4'-P-C4' energy: -49.899 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -68.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -651.682146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.682146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.682146 (E_RNA) where: Base-Base interactions energy: -448.865 where: short stacking energy: -179.726 Base-Backbone interact. energy: 0.094 local terms energy: -202.911242 where: bonds (distance) C4'-P energy: -42.206 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -44.417 flat angles P-C4'-P energy: -33.997 tors. eta vs tors. theta energy: -37.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -563.459142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.459142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.459142 (E_RNA) where: Base-Base interactions energy: -352.081 where: short stacking energy: -170.635 Base-Backbone interact. energy: -0.304 local terms energy: -211.074129 where: bonds (distance) C4'-P energy: -39.962 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -59.633 flat angles P-C4'-P energy: -38.483 tors. eta vs tors. theta energy: -33.793 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: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -454.746516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.746516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.746516 (E_RNA) where: Base-Base interactions energy: -270.874 where: short stacking energy: -141.430 Base-Backbone interact. energy: -0.392 local terms energy: -183.480590 where: bonds (distance) C4'-P energy: -47.395 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -32.356 tors. eta vs tors. theta energy: -20.092 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: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -447.208328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.208328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.208328 (E_RNA) where: Base-Base interactions energy: -275.418 where: short stacking energy: -132.411 Base-Backbone interact. energy: -0.746 local terms energy: -171.045015 where: bonds (distance) C4'-P energy: -49.467 bonds (distance) P-C4' energy: -46.595 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -16.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -311.180339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.180339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.180339 (E_RNA) where: Base-Base interactions energy: -145.501 where: short stacking energy: -96.025 Base-Backbone interact. energy: 1.581 local terms energy: -167.261157 where: bonds (distance) C4'-P energy: -50.214 bonds (distance) P-C4' energy: -49.782 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -5.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -258.667708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.667708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.667708 (E_RNA) where: Base-Base interactions energy: -117.231 where: short stacking energy: -78.364 Base-Backbone interact. energy: -0.361 local terms energy: -141.075649 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -43.875 flat angles C4'-P-C4' energy: -40.239 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: 9.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -931.638007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.638007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.638007 (E_RNA) where: Base-Base interactions energy: -652.625 where: short stacking energy: -279.007 Base-Backbone interact. energy: -0.131 local terms energy: -278.882503 where: bonds (distance) C4'-P energy: -50.225 bonds (distance) P-C4' energy: -50.178 flat angles C4'-P-C4' energy: -61.728 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -83.740 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: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -817.332491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.332491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.332491 (E_RNA) where: Base-Base interactions energy: -558.320 where: short stacking energy: -259.407 Base-Backbone interact. energy: -2.050 local terms energy: -256.962292 where: bonds (distance) C4'-P energy: -44.497 bonds (distance) P-C4' energy: -48.408 flat angles C4'-P-C4' energy: -50.853 flat angles P-C4'-P energy: -40.839 tors. eta vs tors. theta energy: -72.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -838.346726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.346726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.346726 (E_RNA) where: Base-Base interactions energy: -583.907 where: short stacking energy: -246.920 Base-Backbone interact. energy: -1.121 local terms energy: -253.318153 where: bonds (distance) C4'-P energy: -44.140 bonds (distance) P-C4' energy: -47.349 flat angles C4'-P-C4' energy: -57.748 flat angles P-C4'-P energy: -35.322 tors. eta vs tors. theta energy: -68.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -787.416810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.416810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.416810 (E_RNA) where: Base-Base interactions energy: -528.928 where: short stacking energy: -235.760 Base-Backbone interact. energy: -0.044 local terms energy: -258.444365 where: bonds (distance) C4'-P energy: -46.783 bonds (distance) P-C4' energy: -41.736 flat angles C4'-P-C4' energy: -63.174 flat angles P-C4'-P energy: -35.344 tors. eta vs tors. theta energy: -71.408 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: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -668.559341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.559341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.559341 (E_RNA) where: Base-Base interactions energy: -439.893 where: short stacking energy: -178.004 Base-Backbone interact. energy: -2.041 local terms energy: -226.624960 where: bonds (distance) C4'-P energy: -46.658 bonds (distance) P-C4' energy: -48.678 flat angles C4'-P-C4' energy: -46.556 flat angles P-C4'-P energy: -39.664 tors. eta vs tors. theta energy: -45.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -563.979440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.979440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.979440 (E_RNA) where: Base-Base interactions energy: -360.915 where: short stacking energy: -142.460 Base-Backbone interact. energy: 1.456 local terms energy: -204.520603 where: bonds (distance) C4'-P energy: -50.155 bonds (distance) P-C4' energy: -52.274 flat angles C4'-P-C4' energy: -43.020 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -30.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -450.944339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.944339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.944339 (E_RNA) where: Base-Base interactions energy: -283.801 where: short stacking energy: -147.062 Base-Backbone interact. energy: -0.449 local terms energy: -166.694268 where: bonds (distance) C4'-P energy: -38.062 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -42.225 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -24.957 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: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -461.255800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.255800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.255800 (E_RNA) where: Base-Base interactions energy: -294.705 where: short stacking energy: -139.698 Base-Backbone interact. energy: -0.590 local terms energy: -165.961155 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -36.346 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -22.913 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: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -336.392341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.392341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.392341 (E_RNA) where: Base-Base interactions energy: -173.086 where: short stacking energy: -116.069 Base-Backbone interact. energy: -0.632 local terms energy: -162.673676 where: bonds (distance) C4'-P energy: -33.186 bonds (distance) P-C4' energy: -55.353 flat angles C4'-P-C4' energy: -36.829 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -10.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -225.564978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.564978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.564978 (E_RNA) where: Base-Base interactions energy: -77.253 where: short stacking energy: -55.827 Base-Backbone interact. energy: 3.187 local terms energy: -151.499041 where: bonds (distance) C4'-P energy: -43.797 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -45.253 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: 1.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -938.820615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.820615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.820615 (E_RNA) where: Base-Base interactions energy: -638.607 where: short stacking energy: -288.574 Base-Backbone interact. energy: 0.632 local terms energy: -300.845612 where: bonds (distance) C4'-P energy: -48.533 bonds (distance) P-C4' energy: -58.411 flat angles C4'-P-C4' energy: -58.965 flat angles P-C4'-P energy: -46.542 tors. eta vs tors. theta energy: -88.395 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: 95 Temperature: 0.950000 Total energy: -806.749247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.749247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.749247 (E_RNA) where: Base-Base interactions energy: -544.744 where: short stacking energy: -250.422 Base-Backbone interact. energy: -2.204 local terms energy: -259.800593 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -51.064 flat angles C4'-P-C4' energy: -52.287 flat angles P-C4'-P energy: -40.593 tors. eta vs tors. theta energy: -75.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -817.410619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.410619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.410619 (E_RNA) where: Base-Base interactions energy: -572.675 where: short stacking energy: -230.622 Base-Backbone interact. energy: -1.876 local terms energy: -242.860028 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -45.796 flat angles C4'-P-C4' energy: -54.224 flat angles P-C4'-P energy: -37.777 tors. eta vs tors. theta energy: -66.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -773.378076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.378076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.378076 (E_RNA) where: Base-Base interactions energy: -523.579 where: short stacking energy: -234.708 Base-Backbone interact. energy: -0.570 local terms energy: -249.229551 where: bonds (distance) C4'-P energy: -42.997 bonds (distance) P-C4' energy: -49.444 flat angles C4'-P-C4' energy: -53.327 flat angles P-C4'-P energy: -35.914 tors. eta vs tors. theta energy: -67.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -673.973947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.973947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.973947 (E_RNA) where: Base-Base interactions energy: -463.553 where: short stacking energy: -182.804 Base-Backbone interact. energy: 5.058 local terms energy: -215.479037 where: bonds (distance) C4'-P energy: -42.637 bonds (distance) P-C4' energy: -50.488 flat angles C4'-P-C4' energy: -47.330 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -48.851 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: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -592.970322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.970322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.970322 (E_RNA) where: Base-Base interactions energy: -367.444 where: short stacking energy: -179.475 Base-Backbone interact. energy: -1.689 local terms energy: -223.837587 where: bonds (distance) C4'-P energy: -44.964 bonds (distance) P-C4' energy: -49.830 flat angles C4'-P-C4' energy: -58.235 flat angles P-C4'-P energy: -31.580 tors. eta vs tors. theta energy: -39.229 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: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -448.069924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.069924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.069924 (E_RNA) where: Base-Base interactions energy: -258.706 where: short stacking energy: -138.811 Base-Backbone interact. energy: -0.256 local terms energy: -189.107851 where: bonds (distance) C4'-P energy: -33.512 bonds (distance) P-C4' energy: -50.236 flat angles C4'-P-C4' energy: -47.243 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -30.363 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: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -499.539769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.539769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.539769 (E_RNA) where: Base-Base interactions energy: -326.362 where: short stacking energy: -133.102 Base-Backbone interact. energy: -1.932 local terms energy: -171.246104 where: bonds (distance) C4'-P energy: -36.743 bonds (distance) P-C4' energy: -38.736 flat angles C4'-P-C4' energy: -41.874 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -30.027 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: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -322.468092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.468092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.468092 (E_RNA) where: Base-Base interactions energy: -147.083 where: short stacking energy: -86.510 Base-Backbone interact. energy: -1.530 local terms energy: -173.854596 where: bonds (distance) C4'-P energy: -53.375 bonds (distance) P-C4' energy: -38.704 flat angles C4'-P-C4' energy: -42.361 flat angles P-C4'-P energy: -32.957 tors. eta vs tors. theta energy: -6.457 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: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -221.891279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.891279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.891279 (E_RNA) where: Base-Base interactions energy: -73.905 where: short stacking energy: -62.969 Base-Backbone interact. energy: 1.458 local terms energy: -149.444646 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -51.616 flat angles C4'-P-C4' energy: -38.605 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: 8.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -945.588782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.588782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.588782 (E_RNA) where: Base-Base interactions energy: -646.151 where: short stacking energy: -288.303 Base-Backbone interact. energy: -0.644 local terms energy: -298.793362 where: bonds (distance) C4'-P energy: -57.638 bonds (distance) P-C4' energy: -51.228 flat angles C4'-P-C4' energy: -58.752 flat angles P-C4'-P energy: -39.148 tors. eta vs tors. theta energy: -92.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -820.672695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.672695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.672695 (E_RNA) where: Base-Base interactions energy: -546.371 where: short stacking energy: -253.908 Base-Backbone interact. energy: -0.111 local terms energy: -274.190775 where: bonds (distance) C4'-P energy: -44.654 bonds (distance) P-C4' energy: -58.960 flat angles C4'-P-C4' energy: -59.215 flat angles P-C4'-P energy: -36.474 tors. eta vs tors. theta energy: -74.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -817.589151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.589151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.589151 (E_RNA) where: Base-Base interactions energy: -557.916 where: short stacking energy: -234.893 Base-Backbone interact. energy: 0.964 local terms energy: -260.637051 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -52.298 flat angles C4'-P-C4' energy: -56.241 flat angles P-C4'-P energy: -36.529 tors. eta vs tors. theta energy: -68.721 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: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -765.853619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.853619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.853619 (E_RNA) where: Base-Base interactions energy: -528.289 where: short stacking energy: -235.533 Base-Backbone interact. energy: 0.604 local terms energy: -238.168294 where: bonds (distance) C4'-P energy: -45.063 bonds (distance) P-C4' energy: -49.133 flat angles C4'-P-C4' energy: -52.717 flat angles P-C4'-P energy: -32.541 tors. eta vs tors. theta energy: -58.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -680.541159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.541159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.541159 (E_RNA) where: Base-Base interactions energy: -457.825 where: short stacking energy: -206.032 Base-Backbone interact. energy: -1.180 local terms energy: -221.536257 where: bonds (distance) C4'-P energy: -47.756 bonds (distance) P-C4' energy: -42.965 flat angles C4'-P-C4' energy: -48.746 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -549.943894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.943894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.943894 (E_RNA) where: Base-Base interactions energy: -345.972 where: short stacking energy: -187.142 Base-Backbone interact. energy: -1.413 local terms energy: -202.558744 where: bonds (distance) C4'-P energy: -44.853 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -42.370 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -38.965 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: 96 Temperature: 1.200000 Total energy: -532.092626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.092626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.092626 (E_RNA) where: Base-Base interactions energy: -342.845 where: short stacking energy: -163.785 Base-Backbone interact. energy: 2.888 local terms energy: -192.134781 where: bonds (distance) C4'-P energy: -41.735 bonds (distance) P-C4' energy: -59.292 flat angles C4'-P-C4' energy: -42.213 flat angles P-C4'-P energy: -19.318 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: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -459.729034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.729034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.729034 (E_RNA) where: Base-Base interactions energy: -277.858 where: short stacking energy: -142.494 Base-Backbone interact. energy: 6.058 local terms energy: -187.929271 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -53.812 flat angles C4'-P-C4' energy: -49.822 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -20.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -319.906894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.906894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.906894 (E_RNA) where: Base-Base interactions energy: -147.247 where: short stacking energy: -96.991 Base-Backbone interact. energy: -1.045 local terms energy: -171.614855 where: bonds (distance) C4'-P energy: -50.376 bonds (distance) P-C4' energy: -49.105 flat angles C4'-P-C4' energy: -47.641 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -9.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -263.388205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.388205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.388205 (E_RNA) where: Base-Base interactions energy: -121.352 where: short stacking energy: -74.773 Base-Backbone interact. energy: -0.958 local terms energy: -141.077892 where: bonds (distance) C4'-P energy: -43.503 bonds (distance) P-C4' energy: -53.292 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: 5.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -955.206605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.206605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.206605 (E_RNA) where: Base-Base interactions energy: -664.914 where: short stacking energy: -291.450 Base-Backbone interact. energy: -1.053 local terms energy: -289.239083 where: bonds (distance) C4'-P energy: -50.177 bonds (distance) P-C4' energy: -54.474 flat angles C4'-P-C4' energy: -59.402 flat angles P-C4'-P energy: -37.419 tors. eta vs tors. theta energy: -87.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -818.598512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.598512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.598512 (E_RNA) where: Base-Base interactions energy: -552.767 where: short stacking energy: -264.637 Base-Backbone interact. energy: -0.732 local terms energy: -265.098972 where: bonds (distance) C4'-P energy: -49.709 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -55.815 flat angles P-C4'-P energy: -41.653 tors. eta vs tors. theta energy: -76.903 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: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -801.631966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.631966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.631966 (E_RNA) where: Base-Base interactions energy: -557.982 where: short stacking energy: -226.734 Base-Backbone interact. energy: -0.857 local terms energy: -242.793013 where: bonds (distance) C4'-P energy: -48.110 bonds (distance) P-C4' energy: -46.733 flat angles C4'-P-C4' energy: -56.358 flat angles P-C4'-P energy: -30.619 tors. eta vs tors. theta energy: -60.974 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: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -785.449282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.449282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.449282 (E_RNA) where: Base-Base interactions energy: -537.751 where: short stacking energy: -233.483 Base-Backbone interact. energy: -0.548 local terms energy: -247.150573 where: bonds (distance) C4'-P energy: -47.125 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -54.957 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -72.103 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: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -673.561689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.561689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.561689 (E_RNA) where: Base-Base interactions energy: -460.576 where: short stacking energy: -200.722 Base-Backbone interact. energy: -1.576 local terms energy: -211.409870 where: bonds (distance) C4'-P energy: -42.431 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -53.713 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -42.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -570.761679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.761679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.761679 (E_RNA) where: Base-Base interactions energy: -360.855 where: short stacking energy: -168.361 Base-Backbone interact. energy: -0.888 local terms energy: -209.018293 where: bonds (distance) C4'-P energy: -42.218 bonds (distance) P-C4' energy: -46.438 flat angles C4'-P-C4' energy: -50.360 flat angles P-C4'-P energy: -35.063 tors. eta vs tors. theta energy: -34.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -533.568221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.568221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.568221 (E_RNA) where: Base-Base interactions energy: -318.538 where: short stacking energy: -168.568 Base-Backbone interact. energy: -0.452 local terms energy: -214.579045 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -48.117 flat angles C4'-P-C4' energy: -54.298 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -36.638 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: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -469.922835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.922835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.922835 (E_RNA) where: Base-Base interactions energy: -285.713 where: short stacking energy: -145.588 Base-Backbone interact. energy: -0.233 local terms energy: -183.976787 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -44.112 flat angles C4'-P-C4' energy: -47.369 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -28.303 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: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -311.727171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.727171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.727171 (E_RNA) where: Base-Base interactions energy: -165.168 where: short stacking energy: -88.954 Base-Backbone interact. energy: 1.730 local terms energy: -148.289541 where: bonds (distance) C4'-P energy: -36.936 bonds (distance) P-C4' energy: -48.624 flat angles C4'-P-C4' energy: -43.922 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -2.029 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: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -250.619308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.619308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.619308 (E_RNA) where: Base-Base interactions energy: -122.448 where: short stacking energy: -74.272 Base-Backbone interact. energy: -0.346 local terms energy: -127.824871 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -43.769 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: 9.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -950.357397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.357397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.357397 (E_RNA) where: Base-Base interactions energy: -664.095 where: short stacking energy: -283.879 Base-Backbone interact. energy: -2.861 local terms energy: -283.401959 where: bonds (distance) C4'-P energy: -45.652 bonds (distance) P-C4' energy: -54.065 flat angles C4'-P-C4' energy: -56.395 flat angles P-C4'-P energy: -38.644 tors. eta vs tors. theta energy: -88.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -824.208586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.208586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.208586 (E_RNA) where: Base-Base interactions energy: -550.997 where: short stacking energy: -251.177 Base-Backbone interact. energy: -1.706 local terms energy: -271.505438 where: bonds (distance) C4'-P energy: -56.517 bonds (distance) P-C4' energy: -53.596 flat angles C4'-P-C4' energy: -56.254 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -71.714 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: 3, replica: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -838.904116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.904116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.904116 (E_RNA) where: Base-Base interactions energy: -580.391 where: short stacking energy: -250.090 Base-Backbone interact. energy: -0.707 local terms energy: -257.806302 where: bonds (distance) C4'-P energy: -50.195 bonds (distance) P-C4' energy: -48.852 flat angles C4'-P-C4' energy: -54.983 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -69.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -795.140959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.140959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.140959 (E_RNA) where: Base-Base interactions energy: -558.526 where: short stacking energy: -243.997 Base-Backbone interact. energy: -1.714 local terms energy: -234.901002 where: bonds (distance) C4'-P energy: -43.132 bonds (distance) P-C4' energy: -46.151 flat angles C4'-P-C4' energy: -53.253 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -65.046 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: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -691.324008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.324008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.324008 (E_RNA) where: Base-Base interactions energy: -464.926 where: short stacking energy: -191.241 Base-Backbone interact. energy: -2.687 local terms energy: -223.710921 where: bonds (distance) C4'-P energy: -48.992 bonds (distance) P-C4' energy: -45.712 flat angles C4'-P-C4' energy: -48.652 flat angles P-C4'-P energy: -29.702 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -576.695884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.695884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.695884 (E_RNA) where: Base-Base interactions energy: -377.164 where: short stacking energy: -185.904 Base-Backbone interact. energy: -0.466 local terms energy: -199.065519 where: bonds (distance) C4'-P energy: -44.981 bonds (distance) P-C4' energy: -36.221 flat angles C4'-P-C4' energy: -44.400 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -37.849 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: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -483.817225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.817225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.817225 (E_RNA) where: Base-Base interactions energy: -281.555 where: short stacking energy: -143.329 Base-Backbone interact. energy: -0.470 local terms energy: -201.791840 where: bonds (distance) C4'-P energy: -48.701 bonds (distance) P-C4' energy: -54.065 flat angles C4'-P-C4' energy: -51.421 flat angles P-C4'-P energy: -30.494 tors. eta vs tors. theta energy: -17.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -514.884199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.884199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.884199 (E_RNA) where: Base-Base interactions energy: -324.509 where: short stacking energy: -135.215 Base-Backbone interact. energy: 0.045 local terms energy: -190.420448 where: bonds (distance) C4'-P energy: -48.532 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -45.484 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -21.423 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: 98 Temperature: 1.300000 Total energy: -269.807640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.807640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.807640 (E_RNA) where: Base-Base interactions energy: -127.640 where: short stacking energy: -80.766 Base-Backbone interact. energy: 4.239 local terms energy: -146.406308 where: bonds (distance) C4'-P energy: -43.032 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: 6.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -301.535295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.535295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.535295 (E_RNA) where: Base-Base interactions energy: -157.581 where: short stacking energy: -75.845 Base-Backbone interact. energy: -2.130 local terms energy: -141.824901 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -47.198 flat angles C4'-P-C4' energy: -37.752 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: 1.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -941.155907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.155907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.155907 (E_RNA) where: Base-Base interactions energy: -642.266 where: short stacking energy: -281.030 Base-Backbone interact. energy: -2.026 local terms energy: -296.863764 where: bonds (distance) C4'-P energy: -53.110 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -61.744 flat angles P-C4'-P energy: -41.133 tors. eta vs tors. theta energy: -86.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -862.841508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.841508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.841508 (E_RNA) where: Base-Base interactions energy: -606.042 where: short stacking energy: -263.187 Base-Backbone interact. energy: -0.384 local terms energy: -256.415340 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -49.814 flat angles C4'-P-C4' energy: -58.207 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -72.242 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: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -800.300686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.300686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.300686 (E_RNA) where: Base-Base interactions energy: -545.749 where: short stacking energy: -239.872 Base-Backbone interact. energy: -2.611 local terms energy: -251.940758 where: bonds (distance) C4'-P energy: -48.206 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -48.291 flat angles P-C4'-P energy: -40.044 tors. eta vs tors. theta energy: -70.192 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: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -828.321571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.321571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.321571 (E_RNA) where: Base-Base interactions energy: -573.978 where: short stacking energy: -259.437 Base-Backbone interact. energy: -1.111 local terms energy: -253.232653 where: bonds (distance) C4'-P energy: -50.694 bonds (distance) P-C4' energy: -39.859 flat angles C4'-P-C4' energy: -57.480 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: -70.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -671.507654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.507654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.507654 (E_RNA) where: Base-Base interactions energy: -464.384 where: short stacking energy: -213.685 Base-Backbone interact. energy: -1.183 local terms energy: -205.941119 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -42.509 flat angles C4'-P-C4' energy: -45.717 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -44.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -568.190361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.190361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.190361 (E_RNA) where: Base-Base interactions energy: -380.559 where: short stacking energy: -161.254 Base-Backbone interact. energy: -1.492 local terms energy: -186.139332 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -40.976 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -38.902 tors. eta vs tors. theta energy: -33.205 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: 99 Temperature: 1.200000 Total energy: -572.769755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.769755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.769755 (E_RNA) where: Base-Base interactions energy: -374.644 where: short stacking energy: -160.052 Base-Backbone interact. energy: 0.797 local terms energy: -198.922501 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -53.567 flat angles C4'-P-C4' energy: -47.678 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -31.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -521.733505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.733505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.733505 (E_RNA) where: Base-Base interactions energy: -348.704 where: short stacking energy: -162.444 Base-Backbone interact. energy: 3.443 local terms energy: -176.471604 where: bonds (distance) C4'-P energy: -31.867 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -47.849 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -32.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -261.346629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.346629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.346629 (E_RNA) where: Base-Base interactions energy: -113.740 where: short stacking energy: -72.573 Base-Backbone interact. energy: 0.695 local terms energy: -148.301181 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -40.156 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -0.273 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: 7 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -276.118581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.118581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.118581 (E_RNA) where: Base-Base interactions energy: -125.475 where: short stacking energy: -78.142 Base-Backbone interact. energy: -0.832 local terms energy: -149.811309 where: bonds (distance) C4'-P energy: -45.739 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -42.214 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -0.344 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: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -946.294586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.294586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.294586 (E_RNA) where: Base-Base interactions energy: -668.197 where: short stacking energy: -282.393 Base-Backbone interact. energy: 0.107 local terms energy: -278.205031 where: bonds (distance) C4'-P energy: -46.238 bonds (distance) P-C4' energy: -50.218 flat angles C4'-P-C4' energy: -46.401 flat angles P-C4'-P energy: -48.873 tors. eta vs tors. theta energy: -86.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -869.374747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.374747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.374747 (E_RNA) where: Base-Base interactions energy: -596.558 where: short stacking energy: -244.290 Base-Backbone interact. energy: -0.607 local terms energy: -272.209793 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -49.275 flat angles C4'-P-C4' energy: -63.727 flat angles P-C4'-P energy: -41.511 tors. eta vs tors. theta energy: -77.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -818.422502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.422502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.422502 (E_RNA) where: Base-Base interactions energy: -572.263 where: short stacking energy: -249.676 Base-Backbone interact. energy: -1.168 local terms energy: -244.991594 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -47.548 flat angles C4'-P-C4' energy: -53.482 flat angles P-C4'-P energy: -27.290 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: 4, replica: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -771.482820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.482820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.482820 (E_RNA) where: Base-Base interactions energy: -510.813 where: short stacking energy: -224.258 Base-Backbone interact. energy: -1.758 local terms energy: -258.911336 where: bonds (distance) C4'-P energy: -55.142 bonds (distance) P-C4' energy: -53.805 flat angles C4'-P-C4' energy: -49.975 flat angles P-C4'-P energy: -37.276 tors. eta vs tors. theta energy: -62.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -676.923950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.923950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.923950 (E_RNA) where: Base-Base interactions energy: -462.576 where: short stacking energy: -206.777 Base-Backbone interact. energy: -1.767 local terms energy: -212.581448 where: bonds (distance) C4'-P energy: -41.571 bonds (distance) P-C4' energy: -50.374 flat angles C4'-P-C4' energy: -41.813 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -551.944928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.944928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.944928 (E_RNA) where: Base-Base interactions energy: -357.475 where: short stacking energy: -173.097 Base-Backbone interact. energy: -0.187 local terms energy: -194.283201 where: bonds (distance) C4'-P energy: -39.029 bonds (distance) P-C4' energy: -47.252 flat angles C4'-P-C4' energy: -53.337 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -30.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -578.690326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.690326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.690326 (E_RNA) where: Base-Base interactions energy: -387.106 where: short stacking energy: -162.298 Base-Backbone interact. energy: -0.035 local terms energy: -191.548712 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -48.571 flat angles C4'-P-C4' energy: -44.445 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -31.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -509.827168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.827168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.827168 (E_RNA) where: Base-Base interactions energy: -317.900 where: short stacking energy: -144.487 Base-Backbone interact. energy: -0.454 local terms energy: -191.473474 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -44.752 flat angles C4'-P-C4' energy: -55.545 flat angles P-C4'-P energy: -30.277 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: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -333.577514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.577514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.577514 (E_RNA) where: Base-Base interactions energy: -164.237 where: short stacking energy: -85.631 Base-Backbone interact. energy: -1.608 local terms energy: -167.732263 where: bonds (distance) C4'-P energy: -49.471 bonds (distance) P-C4' energy: -41.020 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -27.058 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: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -264.372679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.372679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.372679 (E_RNA) where: Base-Base interactions energy: -121.836 where: short stacking energy: -69.811 Base-Backbone interact. energy: -0.539 local terms energy: -141.997740 where: bonds (distance) C4'-P energy: -47.464 bonds (distance) P-C4' energy: -46.069 flat angles C4'-P-C4' energy: -38.570 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: 7.867 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: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -956.073358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.073358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.073358 (E_RNA) where: Base-Base interactions energy: -674.467 where: short stacking energy: -290.456 Base-Backbone interact. energy: -0.310 local terms energy: -281.295802 where: bonds (distance) C4'-P energy: -48.040 bonds (distance) P-C4' energy: -50.171 flat angles C4'-P-C4' energy: -58.784 flat angles P-C4'-P energy: -37.369 tors. eta vs tors. theta energy: -86.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -861.475759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.475759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.475759 (E_RNA) where: Base-Base interactions energy: -587.385 where: short stacking energy: -261.321 Base-Backbone interact. energy: 0.878 local terms energy: -274.969202 where: bonds (distance) C4'-P energy: -55.172 bonds (distance) P-C4' energy: -54.011 flat angles C4'-P-C4' energy: -53.692 flat angles P-C4'-P energy: -35.502 tors. eta vs tors. theta energy: -76.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -850.190014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.190014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.190014 (E_RNA) where: Base-Base interactions energy: -581.056 where: short stacking energy: -257.465 Base-Backbone interact. energy: -1.460 local terms energy: -267.674784 where: bonds (distance) C4'-P energy: -50.328 bonds (distance) P-C4' energy: -51.139 flat angles C4'-P-C4' energy: -58.406 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -73.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -766.996720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.996720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.996720 (E_RNA) where: Base-Base interactions energy: -505.160 where: short stacking energy: -222.296 Base-Backbone interact. energy: -1.239 local terms energy: -260.597630 where: bonds (distance) C4'-P energy: -49.502 bonds (distance) P-C4' energy: -53.432 flat angles C4'-P-C4' energy: -60.406 flat angles P-C4'-P energy: -37.910 tors. eta vs tors. theta energy: -59.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -679.464126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.464126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.464126 (E_RNA) where: Base-Base interactions energy: -460.132 where: short stacking energy: -182.689 Base-Backbone interact. energy: -1.346 local terms energy: -217.986214 where: bonds (distance) C4'-P energy: -50.012 bonds (distance) P-C4' energy: -38.573 flat angles C4'-P-C4' energy: -53.036 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -605.951787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.951787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.951787 (E_RNA) where: Base-Base interactions energy: -405.772 where: short stacking energy: -181.925 Base-Backbone interact. energy: -0.664 local terms energy: -199.514978 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -47.196 flat angles C4'-P-C4' energy: -56.070 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -29.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -517.699302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.699302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.699302 (E_RNA) where: Base-Base interactions energy: -324.600 where: short stacking energy: -154.506 Base-Backbone interact. energy: -1.741 local terms energy: -191.358322 where: bonds (distance) C4'-P energy: -43.065 bonds (distance) P-C4' energy: -44.112 flat angles C4'-P-C4' energy: -46.874 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -33.121 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: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -499.827745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.827745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.827745 (E_RNA) where: Base-Base interactions energy: -313.366 where: short stacking energy: -141.412 Base-Backbone interact. energy: -0.218 local terms energy: -186.243478 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -48.757 flat angles C4'-P-C4' energy: -43.543 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -30.388 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: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -329.544975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.544975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.544975 (E_RNA) where: Base-Base interactions energy: -165.527 where: short stacking energy: -86.361 Base-Backbone interact. energy: -1.448 local terms energy: -162.569635 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -37.459 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -24.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -233.092366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.092366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.092366 (E_RNA) where: Base-Base interactions energy: -93.379 where: short stacking energy: -71.251 Base-Backbone interact. energy: 0.166 local terms energy: -139.878685 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -42.200 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: 11.404 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: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -952.344931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.344931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.344931 (E_RNA) where: Base-Base interactions energy: -664.420 where: short stacking energy: -285.365 Base-Backbone interact. energy: -0.921 local terms energy: -287.003880 where: bonds (distance) C4'-P energy: -46.294 bonds (distance) P-C4' energy: -54.944 flat angles C4'-P-C4' energy: -56.421 flat angles P-C4'-P energy: -41.997 tors. eta vs tors. theta energy: -87.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -874.970065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.970065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.970065 (E_RNA) where: Base-Base interactions energy: -598.888 where: short stacking energy: -273.732 Base-Backbone interact. energy: -2.295 local terms energy: -273.786820 where: bonds (distance) C4'-P energy: -49.783 bonds (distance) P-C4' energy: -45.450 flat angles C4'-P-C4' energy: -58.407 flat angles P-C4'-P energy: -42.139 tors. eta vs tors. theta energy: -78.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -826.199904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.199904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.199904 (E_RNA) where: Base-Base interactions energy: -573.995 where: short stacking energy: -244.066 Base-Backbone interact. energy: -1.152 local terms energy: -251.053040 where: bonds (distance) C4'-P energy: -46.836 bonds (distance) P-C4' energy: -52.855 flat angles C4'-P-C4' energy: -43.305 flat angles P-C4'-P energy: -35.893 tors. eta vs tors. theta energy: -72.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -756.120052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.120052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.120052 (E_RNA) where: Base-Base interactions energy: -507.781 where: short stacking energy: -231.157 Base-Backbone interact. energy: 1.553 local terms energy: -249.892053 where: bonds (distance) C4'-P energy: -43.423 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -55.973 flat angles P-C4'-P energy: -38.764 tors. eta vs tors. theta energy: -70.493 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: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -641.740927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.740927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.740927 (E_RNA) where: Base-Base interactions energy: -438.256 where: short stacking energy: -195.338 Base-Backbone interact. energy: 2.150 local terms energy: -205.634517 where: bonds (distance) C4'-P energy: -45.287 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -46.605 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -615.870378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.870378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.870378 (E_RNA) where: Base-Base interactions energy: -393.923 where: short stacking energy: -183.121 Base-Backbone interact. energy: -1.466 local terms energy: -220.481764 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -53.738 flat angles C4'-P-C4' energy: -55.885 flat angles P-C4'-P energy: -30.156 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -518.268597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.268597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.268597 (E_RNA) where: Base-Base interactions energy: -327.080 where: short stacking energy: -160.054 Base-Backbone interact. energy: -0.782 local terms energy: -190.407059 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -42.609 flat angles C4'-P-C4' energy: -54.252 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -32.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -518.715172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.715172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.715172 (E_RNA) where: Base-Base interactions energy: -323.360 where: short stacking energy: -157.777 Base-Backbone interact. energy: -0.080 local terms energy: -195.274793 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -45.718 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -307.419706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.419706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.419706 (E_RNA) where: Base-Base interactions energy: -137.995 where: short stacking energy: -99.511 Base-Backbone interact. energy: 2.385 local terms energy: -171.809514 where: bonds (distance) C4'-P energy: -39.152 bonds (distance) P-C4' energy: -50.327 flat angles C4'-P-C4' energy: -41.549 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -11.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -224.704081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.704081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.704081 (E_RNA) where: Base-Base interactions energy: -104.275 where: short stacking energy: -77.269 Base-Backbone interact. energy: -1.866 local terms energy: -118.563476 where: bonds (distance) C4'-P energy: -51.658 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -37.985 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: 19.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -943.483139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.483139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.483139 (E_RNA) where: Base-Base interactions energy: -658.697 where: short stacking energy: -293.616 Base-Backbone interact. energy: -0.083 local terms energy: -284.702767 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -60.703 flat angles P-C4'-P energy: -41.532 tors. eta vs tors. theta energy: -92.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -879.994092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.994092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.994092 (E_RNA) where: Base-Base interactions energy: -607.988 where: short stacking energy: -262.916 Base-Backbone interact. energy: -1.770 local terms energy: -270.236124 where: bonds (distance) C4'-P energy: -49.156 bonds (distance) P-C4' energy: -56.722 flat angles C4'-P-C4' energy: -47.514 flat angles P-C4'-P energy: -38.884 tors. eta vs tors. theta energy: -77.959 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: 103 Temperature: 1.000000 Total energy: -842.708049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.708049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.708049 (E_RNA) where: Base-Base interactions energy: -603.225 where: short stacking energy: -247.790 Base-Backbone interact. energy: -0.650 local terms energy: -238.832792 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -40.824 flat angles C4'-P-C4' energy: -44.576 flat angles P-C4'-P energy: -41.303 tors. eta vs tors. theta energy: -65.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -818.881477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.881477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.881477 (E_RNA) where: Base-Base interactions energy: -557.586 where: short stacking energy: -262.261 Base-Backbone interact. energy: -1.011 local terms energy: -260.284003 where: bonds (distance) C4'-P energy: -49.658 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -58.300 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -77.061 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: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -648.577336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.577336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.577336 (E_RNA) where: Base-Base interactions energy: -423.440 where: short stacking energy: -174.588 Base-Backbone interact. energy: -1.686 local terms energy: -223.451271 where: bonds (distance) C4'-P energy: -45.048 bonds (distance) P-C4' energy: -49.956 flat angles C4'-P-C4' energy: -50.746 flat angles P-C4'-P energy: -34.076 tors. eta vs tors. theta energy: -43.626 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: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -628.400008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.400008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.400008 (E_RNA) where: Base-Base interactions energy: -408.408 where: short stacking energy: -171.243 Base-Backbone interact. energy: -1.157 local terms energy: -218.834974 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -47.051 flat angles C4'-P-C4' energy: -55.090 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -41.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -541.441092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.441092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.441092 (E_RNA) where: Base-Base interactions energy: -357.230 where: short stacking energy: -169.262 Base-Backbone interact. energy: -0.884 local terms energy: -183.326891 where: bonds (distance) C4'-P energy: -47.947 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -27.878 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: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -464.131673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.131673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.131673 (E_RNA) where: Base-Base interactions energy: -284.912 where: short stacking energy: -124.529 Base-Backbone interact. energy: -0.705 local terms energy: -178.515294 where: bonds (distance) C4'-P energy: -39.292 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -40.306 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -21.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -273.356534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.356534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.356534 (E_RNA) where: Base-Base interactions energy: -135.695 where: short stacking energy: -82.914 Base-Backbone interact. energy: 1.724 local terms energy: -139.385039 where: bonds (distance) C4'-P energy: -47.895 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: 1.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -251.144683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.144683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.144683 (E_RNA) where: Base-Base interactions energy: -110.898 where: short stacking energy: -77.262 Base-Backbone interact. energy: -1.342 local terms energy: -138.904799 where: bonds (distance) C4'-P energy: -41.729 bonds (distance) P-C4' energy: -35.413 flat angles C4'-P-C4' energy: -45.033 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: 0.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -954.908511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.908511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.908511 (E_RNA) where: Base-Base interactions energy: -663.493 where: short stacking energy: -278.541 Base-Backbone interact. energy: -0.429 local terms energy: -290.986642 where: bonds (distance) C4'-P energy: -50.610 bonds (distance) P-C4' energy: -42.522 flat angles C4'-P-C4' energy: -62.295 flat angles P-C4'-P energy: -47.196 tors. eta vs tors. theta energy: -88.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -872.116234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.116234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.116234 (E_RNA) where: Base-Base interactions energy: -593.051 where: short stacking energy: -266.585 Base-Backbone interact. energy: -1.307 local terms energy: -277.758129 where: bonds (distance) C4'-P energy: -53.560 bonds (distance) P-C4' energy: -51.538 flat angles C4'-P-C4' energy: -54.549 flat angles P-C4'-P energy: -40.629 tors. eta vs tors. theta energy: -77.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -845.837863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.837863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.837863 (E_RNA) where: Base-Base interactions energy: -577.856 where: short stacking energy: -257.287 Base-Backbone interact. energy: -0.508 local terms energy: -267.473890 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -52.288 flat angles C4'-P-C4' energy: -56.674 flat angles P-C4'-P energy: -47.065 tors. eta vs tors. theta energy: -73.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -820.217564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.217564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.217564 (E_RNA) where: Base-Base interactions energy: -563.001 where: short stacking energy: -250.290 Base-Backbone interact. energy: -0.346 local terms energy: -256.870191 where: bonds (distance) C4'-P energy: -45.688 bonds (distance) P-C4' energy: -48.330 flat angles C4'-P-C4' energy: -48.056 flat angles P-C4'-P energy: -37.179 tors. eta vs tors. theta energy: -77.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -645.366962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.366962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.366962 (E_RNA) where: Base-Base interactions energy: -416.577 where: short stacking energy: -190.082 Base-Backbone interact. energy: -0.709 local terms energy: -228.081638 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -56.409 flat angles C4'-P-C4' energy: -50.530 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -610.673808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.673808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.673808 (E_RNA) where: Base-Base interactions energy: -403.890 where: short stacking energy: -163.299 Base-Backbone interact. energy: 0.403 local terms energy: -207.186166 where: bonds (distance) C4'-P energy: -53.117 bonds (distance) P-C4' energy: -52.374 flat angles C4'-P-C4' energy: -42.083 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: -28.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -558.139787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.139787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.139787 (E_RNA) where: Base-Base interactions energy: -349.312 where: short stacking energy: -164.485 Base-Backbone interact. energy: -0.262 local terms energy: -208.566406 where: bonds (distance) C4'-P energy: -50.873 bonds (distance) P-C4' energy: -42.821 flat angles C4'-P-C4' energy: -48.249 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -37.830 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: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -452.581465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.581465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.581465 (E_RNA) where: Base-Base interactions energy: -265.885 where: short stacking energy: -124.869 Base-Backbone interact. energy: -2.026 local terms energy: -184.670446 where: bonds (distance) C4'-P energy: -38.864 bonds (distance) P-C4' energy: -48.326 flat angles C4'-P-C4' energy: -47.341 flat angles P-C4'-P energy: -34.410 tors. eta vs tors. theta energy: -15.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -255.477674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.477674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.477674 (E_RNA) where: Base-Base interactions energy: -94.159 where: short stacking energy: -87.134 Base-Backbone interact. energy: -1.227 local terms energy: -160.091620 where: bonds (distance) C4'-P energy: -48.853 bonds (distance) P-C4' energy: -48.154 flat angles C4'-P-C4' energy: -39.274 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -7.122 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: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -280.081102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.081102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.081102 (E_RNA) where: Base-Base interactions energy: -131.734 where: short stacking energy: -87.867 Base-Backbone interact. energy: 2.467 local terms energy: -150.813499 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -47.702 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -1.787 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: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -954.200454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.200454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.200454 (E_RNA) where: Base-Base interactions energy: -663.920 where: short stacking energy: -286.668 Base-Backbone interact. energy: -0.918 local terms energy: -289.361998 where: bonds (distance) C4'-P energy: -51.232 bonds (distance) P-C4' energy: -48.988 flat angles C4'-P-C4' energy: -62.305 flat angles P-C4'-P energy: -42.073 tors. eta vs tors. theta energy: -84.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -870.728304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.728304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.728304 (E_RNA) where: Base-Base interactions energy: -606.070 where: short stacking energy: -263.638 Base-Backbone interact. energy: 0.028 local terms energy: -264.685709 where: bonds (distance) C4'-P energy: -39.250 bonds (distance) P-C4' energy: -51.872 flat angles C4'-P-C4' energy: -55.008 flat angles P-C4'-P energy: -38.935 tors. eta vs tors. theta energy: -79.621 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: 105 Temperature: 1.000000 Total energy: -846.149020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.149020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.149020 (E_RNA) where: Base-Base interactions energy: -586.162 where: short stacking energy: -258.625 Base-Backbone interact. energy: -1.788 local terms energy: -258.198795 where: bonds (distance) C4'-P energy: -51.181 bonds (distance) P-C4' energy: -45.407 flat angles C4'-P-C4' energy: -53.724 flat angles P-C4'-P energy: -40.926 tors. eta vs tors. theta energy: -66.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -763.247428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.247428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.247428 (E_RNA) where: Base-Base interactions energy: -503.374 where: short stacking energy: -216.828 Base-Backbone interact. energy: -1.596 local terms energy: -258.276836 where: bonds (distance) C4'-P energy: -50.379 bonds (distance) P-C4' energy: -48.052 flat angles C4'-P-C4' energy: -52.569 flat angles P-C4'-P energy: -39.429 tors. eta vs tors. theta energy: -67.847 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: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -648.632574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.632574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.632574 (E_RNA) where: Base-Base interactions energy: -409.517 where: short stacking energy: -194.056 Base-Backbone interact. energy: -1.131 local terms energy: -237.984471 where: bonds (distance) C4'-P energy: -45.799 bonds (distance) P-C4' energy: -53.990 flat angles C4'-P-C4' energy: -46.587 flat angles P-C4'-P energy: -38.740 tors. eta vs tors. theta energy: -52.869 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: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -604.375158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.375158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.375158 (E_RNA) where: Base-Base interactions energy: -406.488 where: short stacking energy: -184.927 Base-Backbone interact. energy: -0.741 local terms energy: -197.146277 where: bonds (distance) C4'-P energy: -40.699 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -49.966 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -45.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -525.076202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.076202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.076202 (E_RNA) where: Base-Base interactions energy: -322.172 where: short stacking energy: -135.041 Base-Backbone interact. energy: 0.794 local terms energy: -203.698525 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -48.805 flat angles C4'-P-C4' energy: -54.300 flat angles P-C4'-P energy: -37.500 tors. eta vs tors. theta energy: -21.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -403.675818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.675818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.675818 (E_RNA) where: Base-Base interactions energy: -223.831 where: short stacking energy: -106.125 Base-Backbone interact. energy: -1.274 local terms energy: -178.570756 where: bonds (distance) C4'-P energy: -49.361 bonds (distance) P-C4' energy: -38.457 flat angles C4'-P-C4' energy: -44.829 flat angles P-C4'-P energy: -31.190 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: 9, replica: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -241.123092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.123092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.123092 (E_RNA) where: Base-Base interactions energy: -96.751 where: short stacking energy: -67.714 Base-Backbone interact. energy: -0.517 local terms energy: -143.854873 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -37.559 flat angles C4'-P-C4' energy: -43.591 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -2.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -220.859870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.859870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.859870 (E_RNA) where: Base-Base interactions energy: -75.941 where: short stacking energy: -57.382 Base-Backbone interact. energy: 0.241 local terms energy: -145.159862 where: bonds (distance) C4'-P energy: -46.383 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: 0.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -948.931364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.931364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.931364 (E_RNA) where: Base-Base interactions energy: -649.631 where: short stacking energy: -281.657 Base-Backbone interact. energy: -0.276 local terms energy: -299.023975 where: bonds (distance) C4'-P energy: -53.969 bonds (distance) P-C4' energy: -55.816 flat angles C4'-P-C4' energy: -57.119 flat angles P-C4'-P energy: -41.398 tors. eta vs tors. theta energy: -90.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -883.737466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.737466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.737466 (E_RNA) where: Base-Base interactions energy: -616.502 where: short stacking energy: -270.790 Base-Backbone interact. energy: -0.164 local terms energy: -267.071788 where: bonds (distance) C4'-P energy: -48.040 bonds (distance) P-C4' energy: -53.450 flat angles C4'-P-C4' energy: -43.644 flat angles P-C4'-P energy: -44.252 tors. eta vs tors. theta energy: -77.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -844.121505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.121505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.121505 (E_RNA) where: Base-Base interactions energy: -582.773 where: short stacking energy: -246.246 Base-Backbone interact. energy: -2.528 local terms energy: -258.820838 where: bonds (distance) C4'-P energy: -43.274 bonds (distance) P-C4' energy: -47.458 flat angles C4'-P-C4' energy: -55.352 flat angles P-C4'-P energy: -37.792 tors. eta vs tors. theta energy: -74.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -832.562839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.562839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.562839 (E_RNA) where: Base-Base interactions energy: -573.245 where: short stacking energy: -252.632 Base-Backbone interact. energy: -1.028 local terms energy: -258.289568 where: bonds (distance) C4'-P energy: -51.424 bonds (distance) P-C4' energy: -48.849 flat angles C4'-P-C4' energy: -50.859 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -75.758 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: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -687.431022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.431022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.431022 (E_RNA) where: Base-Base interactions energy: -462.915 where: short stacking energy: -195.252 Base-Backbone interact. energy: 0.706 local terms energy: -225.221837 where: bonds (distance) C4'-P energy: -43.010 bonds (distance) P-C4' energy: -50.044 flat angles C4'-P-C4' energy: -49.783 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -52.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -591.524206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.524206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.524206 (E_RNA) where: Base-Base interactions energy: -366.872 where: short stacking energy: -159.782 Base-Backbone interact. energy: -0.592 local terms energy: -224.059938 where: bonds (distance) C4'-P energy: -45.181 bonds (distance) P-C4' energy: -57.408 flat angles C4'-P-C4' energy: -44.515 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -495.122057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.122057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.122057 (E_RNA) where: Base-Base interactions energy: -305.583 where: short stacking energy: -135.784 Base-Backbone interact. energy: -1.267 local terms energy: -188.271817 where: bonds (distance) C4'-P energy: -39.683 bonds (distance) P-C4' energy: -53.063 flat angles C4'-P-C4' energy: -42.872 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -24.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -442.342081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.342081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.342081 (E_RNA) where: Base-Base interactions energy: -275.614 where: short stacking energy: -132.414 Base-Backbone interact. energy: -1.717 local terms energy: -165.011415 where: bonds (distance) C4'-P energy: -50.773 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -39.624 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -15.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -263.988625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.988625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.988625 (E_RNA) where: Base-Base interactions energy: -114.125 where: short stacking energy: -82.718 Base-Backbone interact. energy: -0.799 local terms energy: -149.065409 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -48.741 flat angles C4'-P-C4' energy: -36.670 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: 9.834 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: 7 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -258.470563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.470563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.470563 (E_RNA) where: Base-Base interactions energy: -118.304 where: short stacking energy: -63.574 Base-Backbone interact. energy: -0.062 local terms energy: -140.104989 where: bonds (distance) C4'-P energy: -40.757 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: 4.663 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: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -957.415428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.415428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.415428 (E_RNA) where: Base-Base interactions energy: -663.193 where: short stacking energy: -287.658 Base-Backbone interact. energy: -1.094 local terms energy: -293.128615 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -47.709 flat angles C4'-P-C4' energy: -60.337 flat angles P-C4'-P energy: -43.264 tors. eta vs tors. theta energy: -87.411 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: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -864.054539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.054539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.054539 (E_RNA) where: Base-Base interactions energy: -592.030 where: short stacking energy: -245.864 Base-Backbone interact. energy: -0.656 local terms energy: -271.368703 where: bonds (distance) C4'-P energy: -54.951 bonds (distance) P-C4' energy: -54.153 flat angles C4'-P-C4' energy: -58.382 flat angles P-C4'-P energy: -32.809 tors. eta vs tors. theta energy: -71.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -828.409575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.409575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.409575 (E_RNA) where: Base-Base interactions energy: -580.190 where: short stacking energy: -238.503 Base-Backbone interact. energy: -1.385 local terms energy: -246.835185 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -46.460 flat angles C4'-P-C4' energy: -56.274 flat angles P-C4'-P energy: -40.055 tors. eta vs tors. theta energy: -63.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -727.335990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.335990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.335990 (E_RNA) where: Base-Base interactions energy: -483.205 where: short stacking energy: -219.617 Base-Backbone interact. energy: -0.743 local terms energy: -243.388054 where: bonds (distance) C4'-P energy: -51.642 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -51.364 flat angles P-C4'-P energy: -44.283 tors. eta vs tors. theta energy: -50.085 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: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -753.725283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.725283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.725283 (E_RNA) where: Base-Base interactions energy: -515.263 where: short stacking energy: -244.099 Base-Backbone interact. energy: -2.842 local terms energy: -235.619778 where: bonds (distance) C4'-P energy: -42.355 bonds (distance) P-C4' energy: -36.852 flat angles C4'-P-C4' energy: -55.243 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -75.320 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: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -570.959716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.959716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.959716 (E_RNA) where: Base-Base interactions energy: -381.435 where: short stacking energy: -174.393 Base-Backbone interact. energy: -0.812 local terms energy: -188.712522 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -50.000 flat angles C4'-P-C4' energy: -45.634 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -35.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -484.208273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.208273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.208273 (E_RNA) where: Base-Base interactions energy: -287.010 where: short stacking energy: -103.126 Base-Backbone interact. energy: -1.512 local terms energy: -195.686416 where: bonds (distance) C4'-P energy: -44.208 bonds (distance) P-C4' energy: -51.124 flat angles C4'-P-C4' energy: -46.409 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -19.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -421.373549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.373549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.373549 (E_RNA) where: Base-Base interactions energy: -235.824 where: short stacking energy: -123.023 Base-Backbone interact. energy: 2.031 local terms energy: -187.580115 where: bonds (distance) C4'-P energy: -40.428 bonds (distance) P-C4' energy: -46.936 flat angles C4'-P-C4' energy: -50.332 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -23.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -295.924185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.924185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.924185 (E_RNA) where: Base-Base interactions energy: -143.120 where: short stacking energy: -74.887 Base-Backbone interact. energy: 0.121 local terms energy: -152.925171 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -43.513 flat angles C4'-P-C4' energy: -37.751 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -3.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -315.404458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.404458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.404458 (E_RNA) where: Base-Base interactions energy: -165.905 where: short stacking energy: -101.568 Base-Backbone interact. energy: -1.016 local terms energy: -148.483023 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -49.133 flat angles C4'-P-C4' energy: -40.574 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -4.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -953.409442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.409442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.409442 (E_RNA) where: Base-Base interactions energy: -648.908 where: short stacking energy: -284.698 Base-Backbone interact. energy: -0.740 local terms energy: -303.761760 where: bonds (distance) C4'-P energy: -53.696 bonds (distance) P-C4' energy: -55.868 flat angles C4'-P-C4' energy: -64.092 flat angles P-C4'-P energy: -41.874 tors. eta vs tors. theta energy: -88.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -871.831030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.831030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.831030 (E_RNA) where: Base-Base interactions energy: -598.806 where: short stacking energy: -264.274 Base-Backbone interact. energy: -3.232 local terms energy: -269.793648 where: bonds (distance) C4'-P energy: -49.275 bonds (distance) P-C4' energy: -48.678 flat angles C4'-P-C4' energy: -53.852 flat angles P-C4'-P energy: -41.075 tors. eta vs tors. theta energy: -76.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -824.382721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.382721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.382721 (E_RNA) where: Base-Base interactions energy: -564.468 where: short stacking energy: -222.740 Base-Backbone interact. energy: -2.657 local terms energy: -257.258555 where: bonds (distance) C4'-P energy: -52.663 bonds (distance) P-C4' energy: -53.546 flat angles C4'-P-C4' energy: -56.327 flat angles P-C4'-P energy: -36.394 tors. eta vs tors. theta energy: -58.329 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: 4, replica: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -773.581248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.581248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.581248 (E_RNA) where: Base-Base interactions energy: -529.983 where: short stacking energy: -228.775 Base-Backbone interact. energy: -0.359 local terms energy: -243.239659 where: bonds (distance) C4'-P energy: -48.474 bonds (distance) P-C4' energy: -50.618 flat angles C4'-P-C4' energy: -54.570 flat angles P-C4'-P energy: -29.654 tors. eta vs tors. theta energy: -59.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -750.029284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.029284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.029284 (E_RNA) where: Base-Base interactions energy: -508.588 where: short stacking energy: -221.987 Base-Backbone interact. energy: -0.866 local terms energy: -240.575443 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -46.167 flat angles P-C4'-P energy: -41.308 tors. eta vs tors. theta energy: -67.079 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: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -586.556443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.556443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.556443 (E_RNA) where: Base-Base interactions energy: -375.393 where: short stacking energy: -181.506 Base-Backbone interact. energy: 1.630 local terms energy: -212.792890 where: bonds (distance) C4'-P energy: -49.818 bonds (distance) P-C4' energy: -50.232 flat angles C4'-P-C4' energy: -52.206 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -33.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -495.092788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.092788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.092788 (E_RNA) where: Base-Base interactions energy: -316.393 where: short stacking energy: -151.451 Base-Backbone interact. energy: 2.984 local terms energy: -181.683692 where: bonds (distance) C4'-P energy: -38.676 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -41.846 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -32.550 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: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -420.348685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.348685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.348685 (E_RNA) where: Base-Base interactions energy: -245.452 where: short stacking energy: -120.769 Base-Backbone interact. energy: -2.609 local terms energy: -172.286857 where: bonds (distance) C4'-P energy: -44.174 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -49.289 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -6.685 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: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -305.521038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.521038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.521038 (E_RNA) where: Base-Base interactions energy: -154.282 where: short stacking energy: -97.577 Base-Backbone interact. energy: -0.697 local terms energy: -150.542531 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -49.699 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -15.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -330.073613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.073613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.073613 (E_RNA) where: Base-Base interactions energy: -189.499 where: short stacking energy: -98.280 Base-Backbone interact. energy: -0.703 local terms energy: -139.871316 where: bonds (distance) C4'-P energy: -41.759 bonds (distance) P-C4' energy: -41.152 flat angles C4'-P-C4' energy: -36.843 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: 3.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -933.541436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.541436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.541436 (E_RNA) where: Base-Base interactions energy: -659.881 where: short stacking energy: -292.988 Base-Backbone interact. energy: -0.804 local terms energy: -272.856538 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -44.871 flat angles C4'-P-C4' energy: -55.470 flat angles P-C4'-P energy: -41.357 tors. eta vs tors. theta energy: -85.762 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: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -870.510132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.510132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.510132 (E_RNA) where: Base-Base interactions energy: -599.742 where: short stacking energy: -264.088 Base-Backbone interact. energy: -3.422 local terms energy: -267.346193 where: bonds (distance) C4'-P energy: -51.549 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -51.199 flat angles P-C4'-P energy: -41.494 tors. eta vs tors. theta energy: -76.324 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: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -839.584583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.584583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.584583 (E_RNA) where: Base-Base interactions energy: -576.621 where: short stacking energy: -222.618 Base-Backbone interact. energy: -2.265 local terms energy: -260.698624 where: bonds (distance) C4'-P energy: -54.424 bonds (distance) P-C4' energy: -54.871 flat angles C4'-P-C4' energy: -51.378 flat angles P-C4'-P energy: -44.666 tors. eta vs tors. theta energy: -55.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -789.260604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.260604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.260604 (E_RNA) where: Base-Base interactions energy: -537.567 where: short stacking energy: -232.048 Base-Backbone interact. energy: -0.431 local terms energy: -251.262948 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -50.664 flat angles C4'-P-C4' energy: -54.595 flat angles P-C4'-P energy: -37.851 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: 5, replica: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -730.551263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.551263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.551263 (E_RNA) where: Base-Base interactions energy: -500.443 where: short stacking energy: -197.943 Base-Backbone interact. energy: -0.758 local terms energy: -229.350287 where: bonds (distance) C4'-P energy: -49.500 bonds (distance) P-C4' energy: -50.000 flat angles C4'-P-C4' energy: -48.007 flat angles P-C4'-P energy: -29.374 tors. eta vs tors. theta energy: -52.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -547.844270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.844270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.844270 (E_RNA) where: Base-Base interactions energy: -348.319 where: short stacking energy: -152.734 Base-Backbone interact. energy: -0.530 local terms energy: -198.994700 where: bonds (distance) C4'-P energy: -42.374 bonds (distance) P-C4' energy: -50.299 flat angles C4'-P-C4' energy: -50.054 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -30.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -541.676018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.676018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.676018 (E_RNA) where: Base-Base interactions energy: -348.824 where: short stacking energy: -159.847 Base-Backbone interact. energy: -1.504 local terms energy: -191.348265 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -50.501 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -32.808 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: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -391.954607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.954607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.954607 (E_RNA) where: Base-Base interactions energy: -216.622 where: short stacking energy: -119.655 Base-Backbone interact. energy: 0.392 local terms energy: -175.723920 where: bonds (distance) C4'-P energy: -50.081 bonds (distance) P-C4' energy: -48.812 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -17.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -271.289356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.289356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.289356 (E_RNA) where: Base-Base interactions energy: -105.299 where: short stacking energy: -88.676 Base-Backbone interact. energy: -0.528 local terms energy: -165.462519 where: bonds (distance) C4'-P energy: -46.897 bonds (distance) P-C4' energy: -50.387 flat angles C4'-P-C4' energy: -47.699 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -2.305 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: 7 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -323.552301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.552301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.552301 (E_RNA) where: Base-Base interactions energy: -172.640 where: short stacking energy: -89.799 Base-Backbone interact. energy: 0.234 local terms energy: -151.145688 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -37.001 flat angles C4'-P-C4' energy: -47.351 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -6.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -931.397698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.397698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.397698 (E_RNA) where: Base-Base interactions energy: -642.361 where: short stacking energy: -288.798 Base-Backbone interact. energy: -0.217 local terms energy: -288.819745 where: bonds (distance) C4'-P energy: -52.586 bonds (distance) P-C4' energy: -50.925 flat angles C4'-P-C4' energy: -52.243 flat angles P-C4'-P energy: -44.035 tors. eta vs tors. theta energy: -89.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -872.762924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.762924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.762924 (E_RNA) where: Base-Base interactions energy: -600.996 where: short stacking energy: -250.551 Base-Backbone interact. energy: -1.734 local terms energy: -270.032778 where: bonds (distance) C4'-P energy: -35.997 bonds (distance) P-C4' energy: -54.234 flat angles C4'-P-C4' energy: -55.855 flat angles P-C4'-P energy: -47.675 tors. eta vs tors. theta energy: -76.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -829.926696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.926696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.926696 (E_RNA) where: Base-Base interactions energy: -567.593 where: short stacking energy: -237.986 Base-Backbone interact. energy: -2.041 local terms energy: -260.293433 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -51.687 flat angles C4'-P-C4' energy: -56.851 flat angles P-C4'-P energy: -41.232 tors. eta vs tors. theta energy: -68.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -787.363623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.363623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.363623 (E_RNA) where: Base-Base interactions energy: -536.567 where: short stacking energy: -217.104 Base-Backbone interact. energy: 5.117 local terms energy: -255.913956 where: bonds (distance) C4'-P energy: -51.126 bonds (distance) P-C4' energy: -46.937 flat angles C4'-P-C4' energy: -51.001 flat angles P-C4'-P energy: -39.951 tors. eta vs tors. theta energy: -66.899 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: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -728.143222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.143222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.143222 (E_RNA) where: Base-Base interactions energy: -498.992 where: short stacking energy: -213.380 Base-Backbone interact. energy: 0.701 local terms energy: -229.852441 where: bonds (distance) C4'-P energy: -42.504 bonds (distance) P-C4' energy: -45.934 flat angles C4'-P-C4' energy: -51.101 flat angles P-C4'-P energy: -35.184 tors. eta vs tors. theta energy: -55.129 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: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -526.601132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.601132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.601132 (E_RNA) where: Base-Base interactions energy: -323.349 where: short stacking energy: -157.907 Base-Backbone interact. energy: -0.862 local terms energy: -202.390272 where: bonds (distance) C4'-P energy: -48.282 bonds (distance) P-C4' energy: -55.171 flat angles C4'-P-C4' energy: -37.810 flat angles P-C4'-P energy: -31.356 tors. eta vs tors. theta energy: -29.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -546.793698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.793698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.793698 (E_RNA) where: Base-Base interactions energy: -346.057 where: short stacking energy: -164.536 Base-Backbone interact. energy: 1.236 local terms energy: -201.972898 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -52.316 flat angles P-C4'-P energy: -33.189 tors. eta vs tors. theta energy: -27.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -399.372473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.372473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.372473 (E_RNA) where: Base-Base interactions energy: -220.154 where: short stacking energy: -125.832 Base-Backbone interact. energy: -0.726 local terms energy: -178.493215 where: bonds (distance) C4'-P energy: -35.882 bonds (distance) P-C4' energy: -48.640 flat angles C4'-P-C4' energy: -40.986 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -26.528 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: 7 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -330.320049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.320049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.320049 (E_RNA) where: Base-Base interactions energy: -174.300 where: short stacking energy: -105.458 Base-Backbone interact. energy: -0.883 local terms energy: -155.137235 where: bonds (distance) C4'-P energy: -38.044 bonds (distance) P-C4' energy: -50.722 flat angles C4'-P-C4' energy: -37.556 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -8.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -214.068796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.068796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.068796 (E_RNA) where: Base-Base interactions energy: -66.866 where: short stacking energy: -56.617 Base-Backbone interact. energy: 2.339 local terms energy: -149.541956 where: bonds (distance) C4'-P energy: -44.235 bonds (distance) P-C4' energy: -53.224 flat angles C4'-P-C4' energy: -48.447 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: 11.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -947.986955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.986955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.986955 (E_RNA) where: Base-Base interactions energy: -653.131 where: short stacking energy: -290.757 Base-Backbone interact. energy: -1.991 local terms energy: -292.864806 where: bonds (distance) C4'-P energy: -51.125 bonds (distance) P-C4' energy: -49.631 flat angles C4'-P-C4' energy: -63.602 flat angles P-C4'-P energy: -35.079 tors. eta vs tors. theta energy: -93.428 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: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -886.794775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.794775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.794775 (E_RNA) where: Base-Base interactions energy: -619.521 where: short stacking energy: -261.879 Base-Backbone interact. energy: -0.548 local terms energy: -266.726197 where: bonds (distance) C4'-P energy: -47.665 bonds (distance) P-C4' energy: -47.767 flat angles C4'-P-C4' energy: -56.161 flat angles P-C4'-P energy: -40.353 tors. eta vs tors. theta energy: -74.781 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: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -831.326479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.326479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.326479 (E_RNA) where: Base-Base interactions energy: -562.667 where: short stacking energy: -242.776 Base-Backbone interact. energy: -2.486 local terms energy: -266.173421 where: bonds (distance) C4'-P energy: -49.326 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -55.796 flat angles P-C4'-P energy: -41.423 tors. eta vs tors. theta energy: -75.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -800.732183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.732183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.732183 (E_RNA) where: Base-Base interactions energy: -554.609 where: short stacking energy: -233.394 Base-Backbone interact. energy: -0.777 local terms energy: -245.346636 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -49.857 flat angles C4'-P-C4' energy: -53.184 flat angles P-C4'-P energy: -38.427 tors. eta vs tors. theta energy: -63.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -720.166581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.166581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.166581 (E_RNA) where: Base-Base interactions energy: -481.947 where: short stacking energy: -196.822 Base-Backbone interact. energy: -1.383 local terms energy: -236.837019 where: bonds (distance) C4'-P energy: -48.717 bonds (distance) P-C4' energy: -52.908 flat angles C4'-P-C4' energy: -45.813 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -57.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -572.284118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.284118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.284118 (E_RNA) where: Base-Base interactions energy: -382.268 where: short stacking energy: -175.230 Base-Backbone interact. energy: -0.067 local terms energy: -189.949059 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -44.254 flat angles C4'-P-C4' energy: -44.318 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -34.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -509.751018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.751018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.751018 (E_RNA) where: Base-Base interactions energy: -302.646 where: short stacking energy: -134.151 Base-Backbone interact. energy: -1.832 local terms energy: -205.272916 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -55.548 flat angles C4'-P-C4' energy: -48.541 flat angles P-C4'-P energy: -33.155 tors. eta vs tors. theta energy: -22.778 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: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -381.731671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.731671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.731671 (E_RNA) where: Base-Base interactions energy: -212.705 where: short stacking energy: -107.748 Base-Backbone interact. energy: 3.549 local terms energy: -172.575923 where: bonds (distance) C4'-P energy: -53.405 bonds (distance) P-C4' energy: -38.909 flat angles C4'-P-C4' energy: -40.597 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -12.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -314.713918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.713918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.713918 (E_RNA) where: Base-Base interactions energy: -150.692 where: short stacking energy: -85.405 Base-Backbone interact. energy: 0.738 local terms energy: -164.759935 where: bonds (distance) C4'-P energy: -42.527 bonds (distance) P-C4' energy: -52.921 flat angles C4'-P-C4' energy: -40.550 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: 0.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -214.162310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.162310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.162310 (E_RNA) where: Base-Base interactions energy: -74.115 where: short stacking energy: -59.818 Base-Backbone interact. energy: -1.376 local terms energy: -138.671129 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -52.180 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: 12.257 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: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -940.496497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.496497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.496497 (E_RNA) where: Base-Base interactions energy: -649.595 where: short stacking energy: -302.934 Base-Backbone interact. energy: -0.244 local terms energy: -290.656798 where: bonds (distance) C4'-P energy: -52.102 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -58.122 flat angles P-C4'-P energy: -44.248 tors. eta vs tors. theta energy: -93.948 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: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -896.967153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.967153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.967153 (E_RNA) where: Base-Base interactions energy: -615.387 where: short stacking energy: -254.339 Base-Backbone interact. energy: -2.864 local terms energy: -278.715887 where: bonds (distance) C4'-P energy: -46.587 bonds (distance) P-C4' energy: -55.886 flat angles C4'-P-C4' energy: -58.600 flat angles P-C4'-P energy: -37.874 tors. eta vs tors. theta energy: -79.769 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: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -819.816949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.816949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.816949 (E_RNA) where: Base-Base interactions energy: -561.951 where: short stacking energy: -230.031 Base-Backbone interact. energy: -2.324 local terms energy: -255.542133 where: bonds (distance) C4'-P energy: -53.262 bonds (distance) P-C4' energy: -53.185 flat angles C4'-P-C4' energy: -50.881 flat angles P-C4'-P energy: -37.612 tors. eta vs tors. theta energy: -60.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -752.467494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.467494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.467494 (E_RNA) where: Base-Base interactions energy: -506.348 where: short stacking energy: -220.197 Base-Backbone interact. energy: 1.238 local terms energy: -247.356692 where: bonds (distance) C4'-P energy: -47.544 bonds (distance) P-C4' energy: -52.188 flat angles C4'-P-C4' energy: -52.913 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -61.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -735.542847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.542847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.542847 (E_RNA) where: Base-Base interactions energy: -483.923 where: short stacking energy: -211.941 Base-Backbone interact. energy: -0.900 local terms energy: -250.719471 where: bonds (distance) C4'-P energy: -53.692 bonds (distance) P-C4' energy: -50.241 flat angles C4'-P-C4' energy: -57.707 flat angles P-C4'-P energy: -31.764 tors. eta vs tors. theta energy: -57.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -615.138827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.138827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.138827 (E_RNA) where: Base-Base interactions energy: -396.232 where: short stacking energy: -206.924 Base-Backbone interact. energy: -1.921 local terms energy: -216.985370 where: bonds (distance) C4'-P energy: -40.012 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -47.602 flat angles P-C4'-P energy: -33.948 tors. eta vs tors. theta energy: -52.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -500.975527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.975527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.975527 (E_RNA) where: Base-Base interactions energy: -303.803 where: short stacking energy: -142.677 Base-Backbone interact. energy: -2.234 local terms energy: -194.939391 where: bonds (distance) C4'-P energy: -49.070 bonds (distance) P-C4' energy: -51.068 flat angles C4'-P-C4' energy: -42.204 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -30.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -416.980364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.980364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.980364 (E_RNA) where: Base-Base interactions energy: -251.237 where: short stacking energy: -132.670 Base-Backbone interact. energy: -1.626 local terms energy: -164.116992 where: bonds (distance) C4'-P energy: -33.643 bonds (distance) P-C4' energy: -42.504 flat angles C4'-P-C4' energy: -37.272 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -17.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -389.107672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.107672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.107672 (E_RNA) where: Base-Base interactions energy: -214.752 where: short stacking energy: -102.090 Base-Backbone interact. energy: -1.688 local terms energy: -172.668313 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -44.255 flat angles C4'-P-C4' energy: -50.318 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -10.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -225.793649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.793649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.793649 (E_RNA) where: Base-Base interactions energy: -99.445 where: short stacking energy: -79.298 Base-Backbone interact. energy: -0.452 local terms energy: -125.896230 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -51.483 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: 5.120 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: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -939.865849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.865849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.865849 (E_RNA) where: Base-Base interactions energy: -649.064 where: short stacking energy: -280.778 Base-Backbone interact. energy: -1.162 local terms energy: -289.639610 where: bonds (distance) C4'-P energy: -45.956 bonds (distance) P-C4' energy: -54.652 flat angles C4'-P-C4' energy: -63.610 flat angles P-C4'-P energy: -40.297 tors. eta vs tors. theta energy: -85.124 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: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -898.366925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.366925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.366925 (E_RNA) where: Base-Base interactions energy: -639.397 where: short stacking energy: -275.746 Base-Backbone interact. energy: 0.117 local terms energy: -259.086255 where: bonds (distance) C4'-P energy: -46.008 bonds (distance) P-C4' energy: -47.353 flat angles C4'-P-C4' energy: -52.914 flat angles P-C4'-P energy: -38.233 tors. eta vs tors. theta energy: -74.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -854.881417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.881417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.881417 (E_RNA) where: Base-Base interactions energy: -604.424 where: short stacking energy: -241.124 Base-Backbone interact. energy: 0.104 local terms energy: -250.561967 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -54.534 flat angles C4'-P-C4' energy: -55.582 flat angles P-C4'-P energy: -34.274 tors. eta vs tors. theta energy: -65.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -756.194495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.194495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.194495 (E_RNA) where: Base-Base interactions energy: -509.314 where: short stacking energy: -241.570 Base-Backbone interact. energy: -1.549 local terms energy: -245.331124 where: bonds (distance) C4'-P energy: -46.521 bonds (distance) P-C4' energy: -44.760 flat angles C4'-P-C4' energy: -55.257 flat angles P-C4'-P energy: -32.843 tors. eta vs tors. theta energy: -65.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -736.169246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.169246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.169246 (E_RNA) where: Base-Base interactions energy: -504.805 where: short stacking energy: -222.457 Base-Backbone interact. energy: -0.962 local terms energy: -230.402644 where: bonds (distance) C4'-P energy: -38.882 bonds (distance) P-C4' energy: -54.639 flat angles C4'-P-C4' energy: -52.806 flat angles P-C4'-P energy: -28.512 tors. eta vs tors. theta energy: -55.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -584.211510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.211510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.211510 (E_RNA) where: Base-Base interactions energy: -370.033 where: short stacking energy: -173.277 Base-Backbone interact. energy: -2.124 local terms energy: -212.054091 where: bonds (distance) C4'-P energy: -46.882 bonds (distance) P-C4' energy: -49.027 flat angles C4'-P-C4' energy: -42.154 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -41.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -517.740256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.740256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.740256 (E_RNA) where: Base-Base interactions energy: -322.460 where: short stacking energy: -140.742 Base-Backbone interact. energy: 0.007 local terms energy: -195.286928 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -43.839 flat angles C4'-P-C4' energy: -47.665 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -29.935 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: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -418.725324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.725324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.725324 (E_RNA) where: Base-Base interactions energy: -241.388 where: short stacking energy: -119.130 Base-Backbone interact. energy: 0.737 local terms energy: -178.075081 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -45.555 flat angles C4'-P-C4' energy: -37.614 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -16.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -382.500998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.500998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.500998 (E_RNA) where: Base-Base interactions energy: -207.061 where: short stacking energy: -106.618 Base-Backbone interact. energy: 1.131 local terms energy: -176.571332 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -56.915 flat angles C4'-P-C4' energy: -44.442 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -12.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -217.999661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.999661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.999661 (E_RNA) where: Base-Base interactions energy: -75.783 where: short stacking energy: -62.798 Base-Backbone interact. energy: -1.168 local terms energy: -141.048506 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -47.425 flat angles C4'-P-C4' energy: -37.383 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: 0.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -947.219141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.219141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.219141 (E_RNA) where: Base-Base interactions energy: -654.200 where: short stacking energy: -293.079 Base-Backbone interact. energy: -0.525 local terms energy: -292.493967 where: bonds (distance) C4'-P energy: -55.220 bonds (distance) P-C4' energy: -50.956 flat angles C4'-P-C4' energy: -58.634 flat angles P-C4'-P energy: -40.847 tors. eta vs tors. theta energy: -86.837 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: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -872.433665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.433665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.433665 (E_RNA) where: Base-Base interactions energy: -599.150 where: short stacking energy: -255.336 Base-Backbone interact. energy: -1.055 local terms energy: -272.228595 where: bonds (distance) C4'-P energy: -50.799 bonds (distance) P-C4' energy: -48.296 flat angles C4'-P-C4' energy: -57.067 flat angles P-C4'-P energy: -39.375 tors. eta vs tors. theta energy: -76.692 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: 114 Temperature: 1.000000 Total energy: -780.987902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.987902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.987902 (E_RNA) where: Base-Base interactions energy: -521.990 where: short stacking energy: -241.832 Base-Backbone interact. energy: -0.835 local terms energy: -258.162910 where: bonds (distance) C4'-P energy: -48.775 bonds (distance) P-C4' energy: -53.110 flat angles C4'-P-C4' energy: -51.325 flat angles P-C4'-P energy: -35.193 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: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -851.234650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.234650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.234650 (E_RNA) where: Base-Base interactions energy: -580.593 where: short stacking energy: -267.154 Base-Backbone interact. energy: -0.901 local terms energy: -269.740676 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -56.599 flat angles C4'-P-C4' energy: -51.201 flat angles P-C4'-P energy: -40.442 tors. eta vs tors. theta energy: -80.971 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: 114 Temperature: 1.100000 Total energy: -704.897219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.897219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.897219 (E_RNA) where: Base-Base interactions energy: -483.473 where: short stacking energy: -212.489 Base-Backbone interact. energy: -0.865 local terms energy: -220.559889 where: bonds (distance) C4'-P energy: -48.004 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -51.286 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -56.447 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: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -613.934886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.934886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.934886 (E_RNA) where: Base-Base interactions energy: -401.223 where: short stacking energy: -195.266 Base-Backbone interact. energy: -0.687 local terms energy: -212.025284 where: bonds (distance) C4'-P energy: -35.187 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -45.958 flat angles P-C4'-P energy: -37.456 tors. eta vs tors. theta energy: -50.811 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: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -437.080947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.080947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.080947 (E_RNA) where: Base-Base interactions energy: -261.352 where: short stacking energy: -130.606 Base-Backbone interact. energy: 0.470 local terms energy: -176.199483 where: bonds (distance) C4'-P energy: -38.881 bonds (distance) P-C4' energy: -42.957 flat angles C4'-P-C4' energy: -47.043 flat angles P-C4'-P energy: -33.337 tors. eta vs tors. theta energy: -13.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -431.507540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.507540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.507540 (E_RNA) where: Base-Base interactions energy: -266.951 where: short stacking energy: -127.124 Base-Backbone interact. energy: 0.088 local terms energy: -164.644745 where: bonds (distance) C4'-P energy: -43.239 bonds (distance) P-C4' energy: -41.148 flat angles C4'-P-C4' energy: -37.744 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -19.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -330.114251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.114251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.114251 (E_RNA) where: Base-Base interactions energy: -180.647 where: short stacking energy: -99.386 Base-Backbone interact. energy: 1.937 local terms energy: -151.404969 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -46.986 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -3.107 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: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -229.957595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.957595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.957595 (E_RNA) where: Base-Base interactions energy: -89.477 where: short stacking energy: -75.289 Base-Backbone interact. energy: -0.518 local terms energy: -139.961799 where: bonds (distance) C4'-P energy: -35.495 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -44.340 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: 3.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -946.442364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.442364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.442364 (E_RNA) where: Base-Base interactions energy: -643.089 where: short stacking energy: -286.321 Base-Backbone interact. energy: -0.290 local terms energy: -303.063494 where: bonds (distance) C4'-P energy: -55.765 bonds (distance) P-C4' energy: -54.591 flat angles C4'-P-C4' energy: -59.186 flat angles P-C4'-P energy: -44.652 tors. eta vs tors. theta energy: -88.870 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: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -860.044570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.044570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.044570 (E_RNA) where: Base-Base interactions energy: -590.178 where: short stacking energy: -255.104 Base-Backbone interact. energy: 0.076 local terms energy: -269.942003 where: bonds (distance) C4'-P energy: -52.567 bonds (distance) P-C4' energy: -49.920 flat angles C4'-P-C4' energy: -56.470 flat angles P-C4'-P energy: -40.987 tors. eta vs tors. theta energy: -69.998 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: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -817.463343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.463343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.463343 (E_RNA) where: Base-Base interactions energy: -544.187 where: short stacking energy: -250.406 Base-Backbone interact. energy: -0.295 local terms energy: -272.981665 where: bonds (distance) C4'-P energy: -51.629 bonds (distance) P-C4' energy: -53.729 flat angles C4'-P-C4' energy: -57.453 flat angles P-C4'-P energy: -38.019 tors. eta vs tors. theta energy: -72.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -829.583139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.583139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.583139 (E_RNA) where: Base-Base interactions energy: -583.948 where: short stacking energy: -263.385 Base-Backbone interact. energy: 0.123 local terms energy: -245.758192 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -40.487 flat angles C4'-P-C4' energy: -51.634 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -74.679 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: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -736.769293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.769293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.769293 (E_RNA) where: Base-Base interactions energy: -507.103 where: short stacking energy: -221.277 Base-Backbone interact. energy: -0.729 local terms energy: -228.937376 where: bonds (distance) C4'-P energy: -45.407 bonds (distance) P-C4' energy: -48.591 flat angles C4'-P-C4' energy: -44.569 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -57.541 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: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -603.796485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.796485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.796485 (E_RNA) where: Base-Base interactions energy: -393.243 where: short stacking energy: -176.165 Base-Backbone interact. energy: 0.707 local terms energy: -211.261367 where: bonds (distance) C4'-P energy: -43.411 bonds (distance) P-C4' energy: -49.311 flat angles C4'-P-C4' energy: -43.996 flat angles P-C4'-P energy: -27.244 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: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -435.127625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.127625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.127625 (E_RNA) where: Base-Base interactions energy: -254.235 where: short stacking energy: -137.429 Base-Backbone interact. energy: -1.224 local terms energy: -179.667831 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -42.651 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -25.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -490.592108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.592108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.592108 (E_RNA) where: Base-Base interactions energy: -298.768 where: short stacking energy: -146.942 Base-Backbone interact. energy: -1.227 local terms energy: -190.597510 where: bonds (distance) C4'-P energy: -45.296 bonds (distance) P-C4' energy: -53.125 flat angles C4'-P-C4' energy: -43.138 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -27.938 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: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -342.416437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.416437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.416437 (E_RNA) where: Base-Base interactions energy: -194.425 where: short stacking energy: -106.392 Base-Backbone interact. energy: -0.984 local terms energy: -147.007171 where: bonds (distance) C4'-P energy: -38.838 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -37.198 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -8.903 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: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -225.409684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.409684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.409684 (E_RNA) where: Base-Base interactions energy: -87.766 where: short stacking energy: -64.044 Base-Backbone interact. energy: 4.488 local terms energy: -142.130904 where: bonds (distance) C4'-P energy: -47.146 bonds (distance) P-C4' energy: -40.432 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: 2.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -955.922924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.922924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.922924 (E_RNA) where: Base-Base interactions energy: -662.679 where: short stacking energy: -288.053 Base-Backbone interact. energy: -1.111 local terms energy: -292.132918 where: bonds (distance) C4'-P energy: -47.681 bonds (distance) P-C4' energy: -53.489 flat angles C4'-P-C4' energy: -60.574 flat angles P-C4'-P energy: -38.488 tors. eta vs tors. theta energy: -91.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -872.123166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.123166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.123166 (E_RNA) where: Base-Base interactions energy: -602.334 where: short stacking energy: -251.628 Base-Backbone interact. energy: -2.112 local terms energy: -267.676568 where: bonds (distance) C4'-P energy: -44.150 bonds (distance) P-C4' energy: -62.485 flat angles C4'-P-C4' energy: -59.674 flat angles P-C4'-P energy: -31.073 tors. eta vs tors. theta energy: -70.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -827.769918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.769918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.769918 (E_RNA) where: Base-Base interactions energy: -568.465 where: short stacking energy: -240.162 Base-Backbone interact. energy: -2.397 local terms energy: -256.907931 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -48.203 flat angles C4'-P-C4' energy: -54.597 flat angles P-C4'-P energy: -41.722 tors. eta vs tors. theta energy: -72.203 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: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -806.143523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.143523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.143523 (E_RNA) where: Base-Base interactions energy: -549.892 where: short stacking energy: -221.696 Base-Backbone interact. energy: 1.672 local terms energy: -257.923246 where: bonds (distance) C4'-P energy: -47.351 bonds (distance) P-C4' energy: -47.775 flat angles C4'-P-C4' energy: -51.247 flat angles P-C4'-P energy: -40.765 tors. eta vs tors. theta energy: -70.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -731.153330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.153330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.153330 (E_RNA) where: Base-Base interactions energy: -492.295 where: short stacking energy: -213.859 Base-Backbone interact. energy: -1.207 local terms energy: -237.650861 where: bonds (distance) C4'-P energy: -49.678 bonds (distance) P-C4' energy: -44.985 flat angles C4'-P-C4' energy: -49.148 flat angles P-C4'-P energy: -35.183 tors. eta vs tors. theta energy: -58.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -651.789029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.789029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.789029 (E_RNA) where: Base-Base interactions energy: -423.162 where: short stacking energy: -203.829 Base-Backbone interact. energy: 1.009 local terms energy: -229.636738 where: bonds (distance) C4'-P energy: -38.633 bonds (distance) P-C4' energy: -42.391 flat angles C4'-P-C4' energy: -58.171 flat angles P-C4'-P energy: -35.483 tors. eta vs tors. theta energy: -54.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -482.645074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.645074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.645074 (E_RNA) where: Base-Base interactions energy: -294.227 where: short stacking energy: -153.276 Base-Backbone interact. energy: -0.594 local terms energy: -187.824064 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -52.779 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -29.185 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: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -404.473224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.473224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.473224 (E_RNA) where: Base-Base interactions energy: -220.690 where: short stacking energy: -112.955 Base-Backbone interact. energy: 1.232 local terms energy: -185.014542 where: bonds (distance) C4'-P energy: -48.820 bonds (distance) P-C4' energy: -55.412 flat angles C4'-P-C4' energy: -43.296 flat angles P-C4'-P energy: -31.094 tors. eta vs tors. theta energy: -6.392 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: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -306.426310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.426310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.426310 (E_RNA) where: Base-Base interactions energy: -147.297 where: short stacking energy: -101.418 Base-Backbone interact. energy: 1.361 local terms energy: -160.489821 where: bonds (distance) C4'-P energy: -44.797 bonds (distance) P-C4' energy: -50.948 flat angles C4'-P-C4' energy: -44.438 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -0.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -227.818735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.818735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.818735 (E_RNA) where: Base-Base interactions energy: -95.449 where: short stacking energy: -65.232 Base-Backbone interact. energy: 0.853 local terms energy: -133.222363 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -50.292 flat angles C4'-P-C4' energy: -37.118 flat angles P-C4'-P energy: -3.532 tors. eta vs tors. theta energy: -2.706 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: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -952.101777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.101777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.101777 (E_RNA) where: Base-Base interactions energy: -659.615 where: short stacking energy: -284.771 Base-Backbone interact. energy: -0.765 local terms energy: -291.721456 where: bonds (distance) C4'-P energy: -50.866 bonds (distance) P-C4' energy: -55.574 flat angles C4'-P-C4' energy: -59.681 flat angles P-C4'-P energy: -36.181 tors. eta vs tors. theta energy: -89.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -844.436434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.436434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.436434 (E_RNA) where: Base-Base interactions energy: -593.307 where: short stacking energy: -250.373 Base-Backbone interact. energy: -0.747 local terms energy: -250.382227 where: bonds (distance) C4'-P energy: -50.869 bonds (distance) P-C4' energy: -45.475 flat angles C4'-P-C4' energy: -50.104 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -70.183 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: 3, replica: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -859.790758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.790758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.790758 (E_RNA) where: Base-Base interactions energy: -599.919 where: short stacking energy: -246.075 Base-Backbone interact. energy: 5.180 local terms energy: -265.051052 where: bonds (distance) C4'-P energy: -52.303 bonds (distance) P-C4' energy: -48.773 flat angles C4'-P-C4' energy: -51.443 flat angles P-C4'-P energy: -39.927 tors. eta vs tors. theta energy: -72.606 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: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -753.109647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.109647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.109647 (E_RNA) where: Base-Base interactions energy: -510.184 where: short stacking energy: -225.111 Base-Backbone interact. energy: 2.877 local terms energy: -245.802652 where: bonds (distance) C4'-P energy: -44.564 bonds (distance) P-C4' energy: -51.059 flat angles C4'-P-C4' energy: -53.800 flat angles P-C4'-P energy: -29.656 tors. eta vs tors. theta energy: -66.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -750.860030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.860030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.860030 (E_RNA) where: Base-Base interactions energy: -498.923 where: short stacking energy: -218.430 Base-Backbone interact. energy: -0.964 local terms energy: -250.973285 where: bonds (distance) C4'-P energy: -50.704 bonds (distance) P-C4' energy: -50.775 flat angles C4'-P-C4' energy: -49.909 flat angles P-C4'-P energy: -39.369 tors. eta vs tors. theta energy: -60.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -586.798299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.798299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.798299 (E_RNA) where: Base-Base interactions energy: -385.620 where: short stacking energy: -180.217 Base-Backbone interact. energy: 0.278 local terms energy: -201.455699 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -39.277 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -44.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -483.903485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.903485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.903485 (E_RNA) where: Base-Base interactions energy: -285.252 where: short stacking energy: -148.537 Base-Backbone interact. energy: -2.286 local terms energy: -196.366055 where: bonds (distance) C4'-P energy: -53.577 bonds (distance) P-C4' energy: -49.930 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -30.905 tors. eta vs tors. theta energy: -28.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -408.436528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.436528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.436528 (E_RNA) where: Base-Base interactions energy: -259.426 where: short stacking energy: -112.029 Base-Backbone interact. energy: -0.894 local terms energy: -148.115943 where: bonds (distance) C4'-P energy: -36.812 bonds (distance) P-C4' energy: -47.924 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -6.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -305.733590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.733590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.733590 (E_RNA) where: Base-Base interactions energy: -160.226 where: short stacking energy: -85.902 Base-Backbone interact. energy: -2.116 local terms energy: -143.391768 where: bonds (distance) C4'-P energy: -47.509 bonds (distance) P-C4' energy: -40.886 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -1.402 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: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -256.100758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.100758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.100758 (E_RNA) where: Base-Base interactions energy: -109.400 where: short stacking energy: -75.907 Base-Backbone interact. energy: -0.263 local terms energy: -146.437396 where: bonds (distance) C4'-P energy: -45.743 bonds (distance) P-C4' energy: -46.941 flat angles C4'-P-C4' energy: -37.771 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -1.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -947.250746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.250746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.250746 (E_RNA) where: Base-Base interactions energy: -654.889 where: short stacking energy: -292.338 Base-Backbone interact. energy: -0.677 local terms energy: -291.684696 where: bonds (distance) C4'-P energy: -52.670 bonds (distance) P-C4' energy: -51.226 flat angles C4'-P-C4' energy: -61.623 flat angles P-C4'-P energy: -36.859 tors. eta vs tors. theta energy: -89.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -837.192875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.192875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.192875 (E_RNA) where: Base-Base interactions energy: -566.046 where: short stacking energy: -241.283 Base-Backbone interact. energy: -1.654 local terms energy: -269.492995 where: bonds (distance) C4'-P energy: -53.158 bonds (distance) P-C4' energy: -58.050 flat angles C4'-P-C4' energy: -52.857 flat angles P-C4'-P energy: -41.423 tors. eta vs tors. theta energy: -64.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -876.362815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.362815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.362815 (E_RNA) where: Base-Base interactions energy: -602.787 where: short stacking energy: -252.167 Base-Backbone interact. energy: -0.842 local terms energy: -272.733370 where: bonds (distance) C4'-P energy: -54.304 bonds (distance) P-C4' energy: -53.477 flat angles C4'-P-C4' energy: -53.801 flat angles P-C4'-P energy: -37.151 tors. eta vs tors. theta energy: -74.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -733.749325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.749325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.749325 (E_RNA) where: Base-Base interactions energy: -489.079 where: short stacking energy: -225.583 Base-Backbone interact. energy: -1.271 local terms energy: -243.399442 where: bonds (distance) C4'-P energy: -46.983 bonds (distance) P-C4' energy: -48.092 flat angles C4'-P-C4' energy: -52.163 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -66.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -732.731408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.731408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.731408 (E_RNA) where: Base-Base interactions energy: -485.682 where: short stacking energy: -211.274 Base-Backbone interact. energy: -1.310 local terms energy: -245.739921 where: bonds (distance) C4'-P energy: -48.168 bonds (distance) P-C4' energy: -41.940 flat angles C4'-P-C4' energy: -57.202 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -63.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -590.079076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.079076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.079076 (E_RNA) where: Base-Base interactions energy: -378.297 where: short stacking energy: -179.416 Base-Backbone interact. energy: -1.859 local terms energy: -209.923396 where: bonds (distance) C4'-P energy: -49.136 bonds (distance) P-C4' energy: -50.533 flat angles C4'-P-C4' energy: -45.885 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -38.537 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: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -512.308414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.308414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.308414 (E_RNA) where: Base-Base interactions energy: -316.152 where: short stacking energy: -147.346 Base-Backbone interact. energy: -1.277 local terms energy: -194.879721 where: bonds (distance) C4'-P energy: -45.193 bonds (distance) P-C4' energy: -46.365 flat angles C4'-P-C4' energy: -45.750 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -29.897 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: 118 Temperature: 1.250000 Total energy: -424.437580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.437580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.437580 (E_RNA) where: Base-Base interactions energy: -251.807 where: short stacking energy: -115.104 Base-Backbone interact. energy: -0.905 local terms energy: -171.725600 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -45.587 flat angles C4'-P-C4' energy: -47.365 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -8.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -313.277103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.277103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.277103 (E_RNA) where: Base-Base interactions energy: -149.386 where: short stacking energy: -87.923 Base-Backbone interact. energy: 4.733 local terms energy: -168.624231 where: bonds (distance) C4'-P energy: -49.260 bonds (distance) P-C4' energy: -49.131 flat angles C4'-P-C4' energy: -40.967 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -3.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -219.255168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.255168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.255168 (E_RNA) where: Base-Base interactions energy: -74.076 where: short stacking energy: -58.959 Base-Backbone interact. energy: 3.161 local terms energy: -148.340734 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -51.976 flat angles C4'-P-C4' energy: -38.109 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: 8.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -948.270154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.270154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.270154 (E_RNA) where: Base-Base interactions energy: -656.776 where: short stacking energy: -297.384 Base-Backbone interact. energy: -0.697 local terms energy: -290.797016 where: bonds (distance) C4'-P energy: -50.297 bonds (distance) P-C4' energy: -51.660 flat angles C4'-P-C4' energy: -61.380 flat angles P-C4'-P energy: -40.822 tors. eta vs tors. theta energy: -86.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -857.103430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.103430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.103430 (E_RNA) where: Base-Base interactions energy: -592.849 where: short stacking energy: -240.825 Base-Backbone interact. energy: 0.117 local terms energy: -264.370822 where: bonds (distance) C4'-P energy: -46.212 bonds (distance) P-C4' energy: -43.709 flat angles C4'-P-C4' energy: -61.055 flat angles P-C4'-P energy: -43.968 tors. eta vs tors. theta energy: -69.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -857.842168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.842168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.842168 (E_RNA) where: Base-Base interactions energy: -604.771 where: short stacking energy: -255.105 Base-Backbone interact. energy: -2.909 local terms energy: -250.162518 where: bonds (distance) C4'-P energy: -37.842 bonds (distance) P-C4' energy: -51.855 flat angles C4'-P-C4' energy: -58.537 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -71.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -766.410777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.410777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.410777 (E_RNA) where: Base-Base interactions energy: -529.287 where: short stacking energy: -228.156 Base-Backbone interact. energy: -0.855 local terms energy: -236.268656 where: bonds (distance) C4'-P energy: -47.021 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -54.154 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -60.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -728.759839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.759839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.759839 (E_RNA) where: Base-Base interactions energy: -505.501 where: short stacking energy: -210.056 Base-Backbone interact. energy: -0.955 local terms energy: -222.303821 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -58.315 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: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -578.946737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.946737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.946737 (E_RNA) where: Base-Base interactions energy: -353.268 where: short stacking energy: -175.700 Base-Backbone interact. energy: -0.345 local terms energy: -225.334374 where: bonds (distance) C4'-P energy: -46.563 bonds (distance) P-C4' energy: -51.698 flat angles C4'-P-C4' energy: -50.080 flat angles P-C4'-P energy: -33.810 tors. eta vs tors. theta energy: -43.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -494.970576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.970576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.970576 (E_RNA) where: Base-Base interactions energy: -307.734 where: short stacking energy: -161.890 Base-Backbone interact. energy: -0.408 local terms energy: -186.828468 where: bonds (distance) C4'-P energy: -45.640 bonds (distance) P-C4' energy: -45.909 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -27.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -403.164678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.164678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.164678 (E_RNA) where: Base-Base interactions energy: -238.404 where: short stacking energy: -112.604 Base-Backbone interact. energy: 0.701 local terms energy: -165.461361 where: bonds (distance) C4'-P energy: -48.268 bonds (distance) P-C4' energy: -40.465 flat angles C4'-P-C4' energy: -41.267 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -11.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -314.836256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.836256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.836256 (E_RNA) where: Base-Base interactions energy: -177.655 where: short stacking energy: -106.254 Base-Backbone interact. energy: -0.527 local terms energy: -136.654485 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -13.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -242.399682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.399682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.399682 (E_RNA) where: Base-Base interactions energy: -116.478 where: short stacking energy: -70.957 Base-Backbone interact. energy: -1.797 local terms energy: -124.125003 where: bonds (distance) C4'-P energy: -41.693 bonds (distance) P-C4' energy: -36.222 flat angles C4'-P-C4' energy: -40.302 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: 9.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -945.465210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.465210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.465210 (E_RNA) where: Base-Base interactions energy: -654.969 where: short stacking energy: -286.966 Base-Backbone interact. energy: -0.441 local terms energy: -290.055124 where: bonds (distance) C4'-P energy: -56.880 bonds (distance) P-C4' energy: -51.169 flat angles C4'-P-C4' energy: -57.616 flat angles P-C4'-P energy: -37.852 tors. eta vs tors. theta energy: -86.538 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: 120 Temperature: 0.950000 Total energy: -865.166540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.166540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.166540 (E_RNA) where: Base-Base interactions energy: -607.746 where: short stacking energy: -226.708 Base-Backbone interact. energy: -2.147 local terms energy: -255.274093 where: bonds (distance) C4'-P energy: -52.956 bonds (distance) P-C4' energy: -47.820 flat angles C4'-P-C4' energy: -54.372 flat angles P-C4'-P energy: -39.524 tors. eta vs tors. theta energy: -60.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -854.449949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.449949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.449949 (E_RNA) where: Base-Base interactions energy: -586.652 where: short stacking energy: -260.621 Base-Backbone interact. energy: 1.077 local terms energy: -268.874520 where: bonds (distance) C4'-P energy: -55.831 bonds (distance) P-C4' energy: -54.648 flat angles C4'-P-C4' energy: -55.575 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -75.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -779.232746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.232746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.232746 (E_RNA) where: Base-Base interactions energy: -537.443 where: short stacking energy: -224.289 Base-Backbone interact. energy: -2.704 local terms energy: -239.086233 where: bonds (distance) C4'-P energy: -42.594 bonds (distance) P-C4' energy: -49.030 flat angles C4'-P-C4' energy: -55.927 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -62.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -747.207093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.207093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.207093 (E_RNA) where: Base-Base interactions energy: -511.543 where: short stacking energy: -234.916 Base-Backbone interact. energy: -0.035 local terms energy: -235.628989 where: bonds (distance) C4'-P energy: -43.149 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -51.104 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -69.358 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: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -593.014063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.014063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.014063 (E_RNA) where: Base-Base interactions energy: -388.200 where: short stacking energy: -190.499 Base-Backbone interact. energy: -0.650 local terms energy: -204.164188 where: bonds (distance) C4'-P energy: -45.980 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -44.507 flat angles P-C4'-P energy: -33.249 tors. eta vs tors. theta energy: -38.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -483.894876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.894876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.894876 (E_RNA) where: Base-Base interactions energy: -304.579 where: short stacking energy: -161.938 Base-Backbone interact. energy: 0.062 local terms energy: -179.377521 where: bonds (distance) C4'-P energy: -48.772 bonds (distance) P-C4' energy: -39.271 flat angles C4'-P-C4' energy: -45.805 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -20.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -351.307419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.307419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.307419 (E_RNA) where: Base-Base interactions energy: -175.120 where: short stacking energy: -118.676 Base-Backbone interact. energy: 0.267 local terms energy: -176.454267 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -55.419 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -37.634 tors. eta vs tors. theta energy: -10.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -342.158523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.158523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.158523 (E_RNA) where: Base-Base interactions energy: -186.041 where: short stacking energy: -116.236 Base-Backbone interact. energy: 1.264 local terms energy: -157.381666 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -50.234 flat angles C4'-P-C4' energy: -40.407 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -7.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -235.235044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.235044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.235044 (E_RNA) where: Base-Base interactions energy: -84.296 where: short stacking energy: -80.017 Base-Backbone interact. energy: -0.961 local terms energy: -149.978862 where: bonds (distance) C4'-P energy: -45.035 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -5.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -935.425816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.425816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.425816 (E_RNA) where: Base-Base interactions energy: -640.519 where: short stacking energy: -277.575 Base-Backbone interact. energy: -0.528 local terms energy: -294.378782 where: bonds (distance) C4'-P energy: -53.265 bonds (distance) P-C4' energy: -48.615 flat angles C4'-P-C4' energy: -58.786 flat angles P-C4'-P energy: -45.424 tors. eta vs tors. theta energy: -88.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -895.449814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.449814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.449814 (E_RNA) where: Base-Base interactions energy: -625.665 where: short stacking energy: -267.979 Base-Backbone interact. energy: -1.014 local terms energy: -268.770867 where: bonds (distance) C4'-P energy: -53.593 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -56.624 flat angles P-C4'-P energy: -39.089 tors. eta vs tors. theta energy: -75.889 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: 121 Temperature: 1.000000 Total energy: -836.639131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.639131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.639131 (E_RNA) where: Base-Base interactions energy: -594.696 where: short stacking energy: -238.896 Base-Backbone interact. energy: -1.312 local terms energy: -240.630972 where: bonds (distance) C4'-P energy: -44.637 bonds (distance) P-C4' energy: -50.878 flat angles C4'-P-C4' energy: -52.012 flat angles P-C4'-P energy: -34.305 tors. eta vs tors. theta energy: -58.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -763.758206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.758206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.758206 (E_RNA) where: Base-Base interactions energy: -511.940 where: short stacking energy: -215.492 Base-Backbone interact. energy: -1.216 local terms energy: -250.602711 where: bonds (distance) C4'-P energy: -46.144 bonds (distance) P-C4' energy: -55.496 flat angles C4'-P-C4' energy: -51.017 flat angles P-C4'-P energy: -34.401 tors. eta vs tors. theta energy: -63.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -719.089943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.089943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.089943 (E_RNA) where: Base-Base interactions energy: -480.864 where: short stacking energy: -191.131 Base-Backbone interact. energy: -0.676 local terms energy: -237.549776 where: bonds (distance) C4'-P energy: -49.598 bonds (distance) P-C4' energy: -54.225 flat angles C4'-P-C4' energy: -42.679 flat angles P-C4'-P energy: -29.936 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: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -582.082283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.082283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.082283 (E_RNA) where: Base-Base interactions energy: -376.948 where: short stacking energy: -177.408 Base-Backbone interact. energy: -0.238 local terms energy: -204.895715 where: bonds (distance) C4'-P energy: -39.550 bonds (distance) P-C4' energy: -49.954 flat angles C4'-P-C4' energy: -42.918 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -39.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -489.135197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.135197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.135197 (E_RNA) where: Base-Base interactions energy: -297.875 where: short stacking energy: -139.638 Base-Backbone interact. energy: -0.406 local terms energy: -190.853502 where: bonds (distance) C4'-P energy: -45.511 bonds (distance) P-C4' energy: -48.405 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -26.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -357.109884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.109884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.109884 (E_RNA) where: Base-Base interactions energy: -191.201 where: short stacking energy: -116.545 Base-Backbone interact. energy: 1.868 local terms energy: -167.776685 where: bonds (distance) C4'-P energy: -38.489 bonds (distance) P-C4' energy: -47.276 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -13.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -333.322292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.322292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.322292 (E_RNA) where: Base-Base interactions energy: -182.891 where: short stacking energy: -113.763 Base-Backbone interact. energy: -1.538 local terms energy: -148.893801 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -12.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -226.896086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.896086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.896086 (E_RNA) where: Base-Base interactions energy: -81.688 where: short stacking energy: -77.492 Base-Backbone interact. energy: -0.304 local terms energy: -144.904007 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -36.552 flat angles C4'-P-C4' energy: -48.388 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: 4.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -944.995816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.995816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.995816 (E_RNA) where: Base-Base interactions energy: -650.545 where: short stacking energy: -287.649 Base-Backbone interact. energy: -0.163 local terms energy: -294.287584 where: bonds (distance) C4'-P energy: -49.979 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -62.088 flat angles P-C4'-P energy: -42.572 tors. eta vs tors. theta energy: -90.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -878.334932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.334932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.334932 (E_RNA) where: Base-Base interactions energy: -621.447 where: short stacking energy: -251.266 Base-Backbone interact. energy: -1.644 local terms energy: -255.243528 where: bonds (distance) C4'-P energy: -49.648 bonds (distance) P-C4' energy: -47.640 flat angles C4'-P-C4' energy: -56.143 flat angles P-C4'-P energy: -27.771 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: 3, replica: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -836.426843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.426843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.426843 (E_RNA) where: Base-Base interactions energy: -580.108 where: short stacking energy: -241.005 Base-Backbone interact. energy: -0.149 local terms energy: -256.170329 where: bonds (distance) C4'-P energy: -49.170 bonds (distance) P-C4' energy: -53.402 flat angles C4'-P-C4' energy: -51.098 flat angles P-C4'-P energy: -41.800 tors. eta vs tors. theta energy: -60.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -784.083762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.083762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.083762 (E_RNA) where: Base-Base interactions energy: -536.715 where: short stacking energy: -244.268 Base-Backbone interact. energy: -0.463 local terms energy: -246.905749 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -50.355 flat angles C4'-P-C4' energy: -53.110 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -73.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -682.005793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.005793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.005793 (E_RNA) where: Base-Base interactions energy: -467.533 where: short stacking energy: -208.517 Base-Backbone interact. energy: -1.125 local terms energy: -213.348151 where: bonds (distance) C4'-P energy: -46.400 bonds (distance) P-C4' energy: -46.696 flat angles C4'-P-C4' energy: -46.888 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -576.959778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.959778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.959778 (E_RNA) where: Base-Base interactions energy: -372.562 where: short stacking energy: -184.900 Base-Backbone interact. energy: -1.150 local terms energy: -203.247772 where: bonds (distance) C4'-P energy: -53.862 bonds (distance) P-C4' energy: -50.050 flat angles C4'-P-C4' energy: -42.426 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -34.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -491.885123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.885123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.885123 (E_RNA) where: Base-Base interactions energy: -292.607 where: short stacking energy: -143.101 Base-Backbone interact. energy: -1.648 local terms energy: -197.629233 where: bonds (distance) C4'-P energy: -45.316 bonds (distance) P-C4' energy: -55.407 flat angles C4'-P-C4' energy: -48.778 flat angles P-C4'-P energy: -31.336 tors. eta vs tors. theta energy: -16.791 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: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -377.578260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.578260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.578260 (E_RNA) where: Base-Base interactions energy: -189.565 where: short stacking energy: -107.284 Base-Backbone interact. energy: -0.909 local terms energy: -187.103785 where: bonds (distance) C4'-P energy: -48.102 bonds (distance) P-C4' energy: -55.407 flat angles C4'-P-C4' energy: -46.937 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -9.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -363.571201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.571201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.571201 (E_RNA) where: Base-Base interactions energy: -206.000 where: short stacking energy: -95.891 Base-Backbone interact. energy: 0.376 local terms energy: -157.947868 where: bonds (distance) C4'-P energy: -39.833 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -46.890 flat angles P-C4'-P energy: -33.887 tors. eta vs tors. theta energy: -7.824 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: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -226.525963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.525963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.525963 (E_RNA) where: Base-Base interactions energy: -87.968 where: short stacking energy: -66.809 Base-Backbone interact. energy: 1.377 local terms energy: -139.935615 where: bonds (distance) C4'-P energy: -43.594 bonds (distance) P-C4' energy: -50.342 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: 1.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -945.302985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.302985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.302985 (E_RNA) where: Base-Base interactions energy: -654.109 where: short stacking energy: -287.121 Base-Backbone interact. energy: -0.673 local terms energy: -290.520626 where: bonds (distance) C4'-P energy: -56.290 bonds (distance) P-C4' energy: -49.517 flat angles C4'-P-C4' energy: -56.656 flat angles P-C4'-P energy: -39.653 tors. eta vs tors. theta energy: -88.404 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: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -839.939466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.939466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.939466 (E_RNA) where: Base-Base interactions energy: -592.098 where: short stacking energy: -251.915 Base-Backbone interact. energy: 0.283 local terms energy: -248.125008 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -48.848 flat angles C4'-P-C4' energy: -55.264 flat angles P-C4'-P energy: -38.079 tors. eta vs tors. theta energy: -67.730 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: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -841.477803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.477803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.477803 (E_RNA) where: Base-Base interactions energy: -572.255 where: short stacking energy: -228.937 Base-Backbone interact. energy: -2.373 local terms energy: -266.849900 where: bonds (distance) C4'-P energy: -56.221 bonds (distance) P-C4' energy: -50.552 flat angles C4'-P-C4' energy: -59.459 flat angles P-C4'-P energy: -33.997 tors. eta vs tors. theta energy: -66.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -783.851637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.851637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.851637 (E_RNA) where: Base-Base interactions energy: -526.756 where: short stacking energy: -236.035 Base-Backbone interact. energy: -1.320 local terms energy: -255.775292 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -50.699 flat angles C4'-P-C4' energy: -59.308 flat angles P-C4'-P energy: -41.739 tors. eta vs tors. theta energy: -67.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -726.076956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.076956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.076956 (E_RNA) where: Base-Base interactions energy: -497.769 where: short stacking energy: -208.625 Base-Backbone interact. energy: -0.836 local terms energy: -227.471991 where: bonds (distance) C4'-P energy: -38.538 bonds (distance) P-C4' energy: -48.229 flat angles C4'-P-C4' energy: -50.956 flat angles P-C4'-P energy: -35.597 tors. eta vs tors. theta energy: -54.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -571.436910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.436910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.436910 (E_RNA) where: Base-Base interactions energy: -361.438 where: short stacking energy: -160.950 Base-Backbone interact. energy: -0.358 local terms energy: -209.641711 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -45.103 flat angles C4'-P-C4' energy: -52.604 flat angles P-C4'-P energy: -40.497 tors. eta vs tors. theta energy: -33.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -471.599973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.599973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.599973 (E_RNA) where: Base-Base interactions energy: -279.642 where: short stacking energy: -127.445 Base-Backbone interact. energy: 1.749 local terms energy: -193.706709 where: bonds (distance) C4'-P energy: -48.190 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -42.625 flat angles P-C4'-P energy: -40.669 tors. eta vs tors. theta energy: -20.139 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: 7 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -428.089300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.089300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.089300 (E_RNA) where: Base-Base interactions energy: -242.997 where: short stacking energy: -129.155 Base-Backbone interact. energy: -1.371 local terms energy: -183.721263 where: bonds (distance) C4'-P energy: -46.060 bonds (distance) P-C4' energy: -48.793 flat angles C4'-P-C4' energy: -42.854 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -14.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -351.599091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.599091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.599091 (E_RNA) where: Base-Base interactions energy: -204.595 where: short stacking energy: -107.051 Base-Backbone interact. energy: -0.130 local terms energy: -146.873357 where: bonds (distance) C4'-P energy: -48.217 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -8.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -217.310895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.310895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.310895 (E_RNA) where: Base-Base interactions energy: -74.249 where: short stacking energy: -72.852 Base-Backbone interact. energy: 4.716 local terms energy: -147.777930 where: bonds (distance) C4'-P energy: -48.354 bonds (distance) P-C4' energy: -46.178 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: 1.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -931.678718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.678718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.678718 (E_RNA) where: Base-Base interactions energy: -632.082 where: short stacking energy: -296.373 Base-Backbone interact. energy: -0.112 local terms energy: -299.484591 where: bonds (distance) C4'-P energy: -51.091 bonds (distance) P-C4' energy: -56.725 flat angles C4'-P-C4' energy: -59.981 flat angles P-C4'-P energy: -41.215 tors. eta vs tors. theta energy: -90.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -859.547675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.547675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.547675 (E_RNA) where: Base-Base interactions energy: -601.950 where: short stacking energy: -248.473 Base-Backbone interact. energy: -0.261 local terms energy: -257.336715 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -54.474 flat angles C4'-P-C4' energy: -52.900 flat angles P-C4'-P energy: -37.464 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: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -863.000581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.000581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.000581 (E_RNA) where: Base-Base interactions energy: -589.820 where: short stacking energy: -251.852 Base-Backbone interact. energy: -3.998 local terms energy: -269.182836 where: bonds (distance) C4'-P energy: -49.646 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -60.424 flat angles P-C4'-P energy: -42.618 tors. eta vs tors. theta energy: -71.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -804.412671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.412671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.412671 (E_RNA) where: Base-Base interactions energy: -543.156 where: short stacking energy: -241.980 Base-Backbone interact. energy: -1.833 local terms energy: -259.423510 where: bonds (distance) C4'-P energy: -43.712 bonds (distance) P-C4' energy: -51.050 flat angles C4'-P-C4' energy: -57.179 flat angles P-C4'-P energy: -34.793 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: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -707.740648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.740648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.740648 (E_RNA) where: Base-Base interactions energy: -471.873 where: short stacking energy: -196.374 Base-Backbone interact. energy: -0.275 local terms energy: -235.593039 where: bonds (distance) C4'-P energy: -42.443 bonds (distance) P-C4' energy: -56.369 flat angles C4'-P-C4' energy: -51.510 flat angles P-C4'-P energy: -33.510 tors. eta vs tors. theta energy: -51.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -601.008738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.008738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.008738 (E_RNA) where: Base-Base interactions energy: -373.090 where: short stacking energy: -188.924 Base-Backbone interact. energy: -0.650 local terms energy: -227.268592 where: bonds (distance) C4'-P energy: -52.617 bonds (distance) P-C4' energy: -50.226 flat angles C4'-P-C4' energy: -58.419 flat angles P-C4'-P energy: -29.667 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -477.364088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.364088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.364088 (E_RNA) where: Base-Base interactions energy: -284.811 where: short stacking energy: -141.522 Base-Backbone interact. energy: -2.161 local terms energy: -190.392465 where: bonds (distance) C4'-P energy: -39.970 bonds (distance) P-C4' energy: -48.253 flat angles C4'-P-C4' energy: -50.296 flat angles P-C4'-P energy: -33.179 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: 8, replica: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -469.813411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.813411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.813411 (E_RNA) where: Base-Base interactions energy: -292.248 where: short stacking energy: -124.974 Base-Backbone interact. energy: -0.476 local terms energy: -177.089872 where: bonds (distance) C4'-P energy: -44.839 bonds (distance) P-C4' energy: -46.056 flat angles C4'-P-C4' energy: -41.048 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -17.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -364.739575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.739575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.739575 (E_RNA) where: Base-Base interactions energy: -178.225 where: short stacking energy: -95.081 Base-Backbone interact. energy: -2.024 local terms energy: -184.490545 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -53.704 flat angles C4'-P-C4' energy: -44.822 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -15.854 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: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -239.812170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.812170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.812170 (E_RNA) where: Base-Base interactions energy: -90.687 where: short stacking energy: -63.792 Base-Backbone interact. energy: 0.122 local terms energy: -149.246505 where: bonds (distance) C4'-P energy: -44.489 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -36.411 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -5.844 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: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -939.698881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.698881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.698881 (E_RNA) where: Base-Base interactions energy: -648.989 where: short stacking energy: -277.431 Base-Backbone interact. energy: -0.474 local terms energy: -290.236098 where: bonds (distance) C4'-P energy: -50.519 bonds (distance) P-C4' energy: -56.242 flat angles C4'-P-C4' energy: -52.288 flat angles P-C4'-P energy: -42.884 tors. eta vs tors. theta energy: -88.304 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: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -883.034634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.034634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.034634 (E_RNA) where: Base-Base interactions energy: -606.310 where: short stacking energy: -269.900 Base-Backbone interact. energy: -2.415 local terms energy: -274.309965 where: bonds (distance) C4'-P energy: -52.829 bonds (distance) P-C4' energy: -49.206 flat angles C4'-P-C4' energy: -56.305 flat angles P-C4'-P energy: -36.725 tors. eta vs tors. theta energy: -79.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -834.894767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.894767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.894767 (E_RNA) where: Base-Base interactions energy: -579.507 where: short stacking energy: -242.070 Base-Backbone interact. energy: -2.150 local terms energy: -253.238085 where: bonds (distance) C4'-P energy: -50.391 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -57.963 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -65.774 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: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -840.275338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.275338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.275338 (E_RNA) where: Base-Base interactions energy: -590.892 where: short stacking energy: -266.302 Base-Backbone interact. energy: -0.421 local terms energy: -248.962714 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -58.132 flat angles P-C4'-P energy: -33.895 tors. eta vs tors. theta energy: -71.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -675.989157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.989157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.989157 (E_RNA) where: Base-Base interactions energy: -464.444 where: short stacking energy: -186.552 Base-Backbone interact. energy: -1.772 local terms energy: -209.773118 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -45.950 flat angles C4'-P-C4' energy: -45.836 flat angles P-C4'-P energy: -28.514 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -560.812795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.812795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.812795 (E_RNA) where: Base-Base interactions energy: -358.968 where: short stacking energy: -161.920 Base-Backbone interact. energy: 0.152 local terms energy: -201.997501 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -38.698 flat angles C4'-P-C4' energy: -41.976 flat angles P-C4'-P energy: -35.094 tors. eta vs tors. theta energy: -42.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -522.529810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.529810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.529810 (E_RNA) where: Base-Base interactions energy: -326.170 where: short stacking energy: -160.861 Base-Backbone interact. energy: -0.801 local terms energy: -195.558593 where: bonds (distance) C4'-P energy: -39.929 bonds (distance) P-C4' energy: -45.335 flat angles C4'-P-C4' energy: -50.602 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -31.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -518.364715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.364715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.364715 (E_RNA) where: Base-Base interactions energy: -344.087 where: short stacking energy: -169.499 Base-Backbone interact. energy: -0.005 local terms energy: -174.272593 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -27.800 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: 125 Temperature: 1.300000 Total energy: -364.789264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.789264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.789264 (E_RNA) where: Base-Base interactions energy: -205.508 where: short stacking energy: -122.840 Base-Backbone interact. energy: -0.108 local terms energy: -159.173133 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -48.766 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -14.912 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: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -231.848643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.848643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.848643 (E_RNA) where: Base-Base interactions energy: -79.814 where: short stacking energy: -68.668 Base-Backbone interact. energy: 1.135 local terms energy: -153.168940 where: bonds (distance) C4'-P energy: -50.414 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -47.276 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: 9.569 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: 1, replica: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -945.349994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.349994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.349994 (E_RNA) where: Base-Base interactions energy: -652.511 where: short stacking energy: -283.077 Base-Backbone interact. energy: -0.027 local terms energy: -292.812922 where: bonds (distance) C4'-P energy: -52.571 bonds (distance) P-C4' energy: -54.152 flat angles C4'-P-C4' energy: -58.417 flat angles P-C4'-P energy: -39.089 tors. eta vs tors. theta energy: -88.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -873.174499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.174499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.174499 (E_RNA) where: Base-Base interactions energy: -601.264 where: short stacking energy: -257.863 Base-Backbone interact. energy: -1.316 local terms energy: -270.594707 where: bonds (distance) C4'-P energy: -45.387 bonds (distance) P-C4' energy: -52.889 flat angles C4'-P-C4' energy: -61.957 flat angles P-C4'-P energy: -36.046 tors. eta vs tors. theta energy: -74.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -861.468078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.468078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.468078 (E_RNA) where: Base-Base interactions energy: -594.642 where: short stacking energy: -264.317 Base-Backbone interact. energy: -1.015 local terms energy: -265.811053 where: bonds (distance) C4'-P energy: -42.153 bonds (distance) P-C4' energy: -54.020 flat angles C4'-P-C4' energy: -51.063 flat angles P-C4'-P energy: -35.724 tors. eta vs tors. theta energy: -82.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -804.269181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.269181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.269181 (E_RNA) where: Base-Base interactions energy: -580.364 where: short stacking energy: -237.280 Base-Backbone interact. energy: -0.445 local terms energy: -223.459511 where: bonds (distance) C4'-P energy: -46.248 bonds (distance) P-C4' energy: -43.874 flat angles C4'-P-C4' energy: -51.458 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -52.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -689.104629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.104629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.104629 (E_RNA) where: Base-Base interactions energy: -473.584 where: short stacking energy: -203.073 Base-Backbone interact. energy: 0.781 local terms energy: -216.301215 where: bonds (distance) C4'-P energy: -47.844 bonds (distance) P-C4' energy: -47.150 flat angles C4'-P-C4' energy: -41.353 flat angles P-C4'-P energy: -26.173 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: 6, replica: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -578.464481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.464481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.464481 (E_RNA) where: Base-Base interactions energy: -372.252 where: short stacking energy: -171.754 Base-Backbone interact. energy: -0.340 local terms energy: -205.872848 where: bonds (distance) C4'-P energy: -44.479 bonds (distance) P-C4' energy: -40.553 flat angles C4'-P-C4' energy: -55.269 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -37.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -514.452677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.452677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.452677 (E_RNA) where: Base-Base interactions energy: -310.995 where: short stacking energy: -163.741 Base-Backbone interact. energy: 2.751 local terms energy: -206.208624 where: bonds (distance) C4'-P energy: -46.592 bonds (distance) P-C4' energy: -45.312 flat angles C4'-P-C4' energy: -47.064 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -472.734763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.734763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.734763 (E_RNA) where: Base-Base interactions energy: -269.409 where: short stacking energy: -136.115 Base-Backbone interact. energy: -0.117 local terms energy: -203.208656 where: bonds (distance) C4'-P energy: -45.592 bonds (distance) P-C4' energy: -49.331 flat angles C4'-P-C4' energy: -51.929 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -28.120 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: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -394.870894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.870894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.870894 (E_RNA) where: Base-Base interactions energy: -219.681 where: short stacking energy: -114.895 Base-Backbone interact. energy: 0.123 local terms energy: -175.312373 where: bonds (distance) C4'-P energy: -44.477 bonds (distance) P-C4' energy: -42.303 flat angles C4'-P-C4' energy: -46.707 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -16.624 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: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -235.158230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.158230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.158230 (E_RNA) where: Base-Base interactions energy: -76.658 where: short stacking energy: -72.284 Base-Backbone interact. energy: -0.333 local terms energy: -158.166763 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -54.438 flat angles C4'-P-C4' energy: -48.835 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -2.944 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: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -933.800270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.800270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.800270 (E_RNA) where: Base-Base interactions energy: -652.828 where: short stacking energy: -277.554 Base-Backbone interact. energy: -0.461 local terms energy: -280.511448 where: bonds (distance) C4'-P energy: -54.993 bonds (distance) P-C4' energy: -41.062 flat angles C4'-P-C4' energy: -62.084 flat angles P-C4'-P energy: -40.077 tors. eta vs tors. theta energy: -82.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -897.759764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.759764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.759764 (E_RNA) where: Base-Base interactions energy: -618.650 where: short stacking energy: -258.457 Base-Backbone interact. energy: -3.216 local terms energy: -275.893319 where: bonds (distance) C4'-P energy: -51.589 bonds (distance) P-C4' energy: -51.735 flat angles C4'-P-C4' energy: -59.540 flat angles P-C4'-P energy: -37.994 tors. eta vs tors. theta energy: -75.036 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: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -823.128080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.128080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.128080 (E_RNA) where: Base-Base interactions energy: -563.013 where: short stacking energy: -253.697 Base-Backbone interact. energy: -0.802 local terms energy: -259.312879 where: bonds (distance) C4'-P energy: -52.386 bonds (distance) P-C4' energy: -42.350 flat angles C4'-P-C4' energy: -54.302 flat angles P-C4'-P energy: -41.566 tors. eta vs tors. theta energy: -68.708 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: 4, replica: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -795.938998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.938998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.938998 (E_RNA) where: Base-Base interactions energy: -552.237 where: short stacking energy: -234.977 Base-Backbone interact. energy: -2.060 local terms energy: -241.642147 where: bonds (distance) C4'-P energy: -47.393 bonds (distance) P-C4' energy: -41.080 flat angles C4'-P-C4' energy: -49.053 flat angles P-C4'-P energy: -36.533 tors. eta vs tors. theta energy: -67.582 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: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -695.172909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.172909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.172909 (E_RNA) where: Base-Base interactions energy: -467.487 where: short stacking energy: -211.202 Base-Backbone interact. energy: -0.497 local terms energy: -227.188818 where: bonds (distance) C4'-P energy: -34.621 bonds (distance) P-C4' energy: -51.553 flat angles C4'-P-C4' energy: -54.882 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -52.030 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: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -571.510424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.510424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.510424 (E_RNA) where: Base-Base interactions energy: -351.984 where: short stacking energy: -173.912 Base-Backbone interact. energy: -0.432 local terms energy: -219.094807 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -50.205 flat angles C4'-P-C4' energy: -45.851 flat angles P-C4'-P energy: -39.945 tors. eta vs tors. theta energy: -44.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -483.925475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.925475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.925475 (E_RNA) where: Base-Base interactions energy: -302.815 where: short stacking energy: -165.533 Base-Backbone interact. energy: -0.321 local terms energy: -180.789300 where: bonds (distance) C4'-P energy: -50.858 bonds (distance) P-C4' energy: -36.734 flat angles C4'-P-C4' energy: -48.092 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -28.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -429.974811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.974811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.974811 (E_RNA) where: Base-Base interactions energy: -248.342 where: short stacking energy: -109.895 Base-Backbone interact. energy: -1.442 local terms energy: -180.191208 where: bonds (distance) C4'-P energy: -48.984 bonds (distance) P-C4' energy: -40.159 flat angles C4'-P-C4' energy: -41.010 flat angles P-C4'-P energy: -33.779 tors. eta vs tors. theta energy: -16.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -409.999578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.999578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.999578 (E_RNA) where: Base-Base interactions energy: -239.300 where: short stacking energy: -113.114 Base-Backbone interact. energy: 0.291 local terms energy: -170.990393 where: bonds (distance) C4'-P energy: -45.110 bonds (distance) P-C4' energy: -46.476 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -20.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -244.696769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.696769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.696769 (E_RNA) where: Base-Base interactions energy: -109.081 where: short stacking energy: -80.378 Base-Backbone interact. energy: 0.148 local terms energy: -135.763074 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -45.335 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -3.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -932.315998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.315998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.315998 (E_RNA) where: Base-Base interactions energy: -638.346 where: short stacking energy: -282.176 Base-Backbone interact. energy: -0.937 local terms energy: -293.033520 where: bonds (distance) C4'-P energy: -52.542 bonds (distance) P-C4' energy: -52.761 flat angles C4'-P-C4' energy: -57.556 flat angles P-C4'-P energy: -47.014 tors. eta vs tors. theta energy: -83.160 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: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -873.038254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.038254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.038254 (E_RNA) where: Base-Base interactions energy: -594.405 where: short stacking energy: -262.141 Base-Backbone interact. energy: -4.349 local terms energy: -274.284409 where: bonds (distance) C4'-P energy: -47.472 bonds (distance) P-C4' energy: -50.776 flat angles C4'-P-C4' energy: -58.184 flat angles P-C4'-P energy: -39.059 tors. eta vs tors. theta energy: -78.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -832.996176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.996176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.996176 (E_RNA) where: Base-Base interactions energy: -576.733 where: short stacking energy: -250.513 Base-Backbone interact. energy: -0.670 local terms energy: -255.593465 where: bonds (distance) C4'-P energy: -53.378 bonds (distance) P-C4' energy: -46.018 flat angles C4'-P-C4' energy: -48.584 flat angles P-C4'-P energy: -36.585 tors. eta vs tors. theta energy: -71.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -799.953242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.953242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.953242 (E_RNA) where: Base-Base interactions energy: -534.932 where: short stacking energy: -236.329 Base-Backbone interact. energy: -0.978 local terms energy: -264.043676 where: bonds (distance) C4'-P energy: -52.512 bonds (distance) P-C4' energy: -55.680 flat angles C4'-P-C4' energy: -58.199 flat angles P-C4'-P energy: -31.374 tors. eta vs tors. theta energy: -66.279 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: 5, replica: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -708.604047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.604047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.604047 (E_RNA) where: Base-Base interactions energy: -477.256 where: short stacking energy: -213.355 Base-Backbone interact. energy: 0.893 local terms energy: -232.241207 where: bonds (distance) C4'-P energy: -47.150 bonds (distance) P-C4' energy: -43.906 flat angles C4'-P-C4' energy: -49.217 flat angles P-C4'-P energy: -33.765 tors. eta vs tors. theta energy: -58.203 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: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -616.415419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.415419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.415419 (E_RNA) where: Base-Base interactions energy: -410.417 where: short stacking energy: -196.901 Base-Backbone interact. energy: -0.071 local terms energy: -205.927681 where: bonds (distance) C4'-P energy: -41.103 bonds (distance) P-C4' energy: -43.142 flat angles C4'-P-C4' energy: -46.816 flat angles P-C4'-P energy: -34.377 tors. eta vs tors. theta energy: -40.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -483.985192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.985192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.985192 (E_RNA) where: Base-Base interactions energy: -298.838 where: short stacking energy: -145.592 Base-Backbone interact. energy: -0.157 local terms energy: -184.990016 where: bonds (distance) C4'-P energy: -33.088 bonds (distance) P-C4' energy: -38.919 flat angles C4'-P-C4' energy: -49.471 flat angles P-C4'-P energy: -31.468 tors. eta vs tors. theta energy: -32.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -485.509807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.509807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.509807 (E_RNA) where: Base-Base interactions energy: -286.820 where: short stacking energy: -138.706 Base-Backbone interact. energy: -1.366 local terms energy: -197.323224 where: bonds (distance) C4'-P energy: -44.454 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -47.609 flat angles P-C4'-P energy: -32.586 tors. eta vs tors. theta energy: -28.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -350.560586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.560586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.560586 (E_RNA) where: Base-Base interactions energy: -198.388 where: short stacking energy: -115.306 Base-Backbone interact. energy: -3.148 local terms energy: -149.025311 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -48.901 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -32.407 tors. eta vs tors. theta energy: -7.977 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: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -226.925344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.925344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.925344 (E_RNA) where: Base-Base interactions energy: -91.064 where: short stacking energy: -68.634 Base-Backbone interact. energy: -0.750 local terms energy: -135.111785 where: bonds (distance) C4'-P energy: -43.800 bonds (distance) P-C4' energy: -49.520 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: 5.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -925.005763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.005763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.005763 (E_RNA) where: Base-Base interactions energy: -641.779 where: short stacking energy: -289.968 Base-Backbone interact. energy: -0.376 local terms energy: -282.850838 where: bonds (distance) C4'-P energy: -44.237 bonds (distance) P-C4' energy: -51.903 flat angles C4'-P-C4' energy: -62.875 flat angles P-C4'-P energy: -36.860 tors. eta vs tors. theta energy: -86.975 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: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -882.690366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.690366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.690366 (E_RNA) where: Base-Base interactions energy: -613.825 where: short stacking energy: -248.425 Base-Backbone interact. energy: -2.240 local terms energy: -266.624782 where: bonds (distance) C4'-P energy: -45.637 bonds (distance) P-C4' energy: -57.892 flat angles C4'-P-C4' energy: -52.723 flat angles P-C4'-P energy: -38.452 tors. eta vs tors. theta energy: -71.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -819.660882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.660882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.660882 (E_RNA) where: Base-Base interactions energy: -561.194 where: short stacking energy: -243.251 Base-Backbone interact. energy: -1.708 local terms energy: -256.759427 where: bonds (distance) C4'-P energy: -51.753 bonds (distance) P-C4' energy: -46.143 flat angles C4'-P-C4' energy: -54.010 flat angles P-C4'-P energy: -37.861 tors. eta vs tors. theta energy: -66.992 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: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -802.515957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.515957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.515957 (E_RNA) where: Base-Base interactions energy: -563.074 where: short stacking energy: -245.286 Base-Backbone interact. energy: 0.393 local terms energy: -239.834476 where: bonds (distance) C4'-P energy: -44.973 bonds (distance) P-C4' energy: -40.930 flat angles C4'-P-C4' energy: -57.284 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -66.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -659.933760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.933760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.933760 (E_RNA) where: Base-Base interactions energy: -448.440 where: short stacking energy: -183.866 Base-Backbone interact. energy: -1.389 local terms energy: -210.104764 where: bonds (distance) C4'-P energy: -47.295 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -46.268 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -42.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -567.626225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.626225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.626225 (E_RNA) where: Base-Base interactions energy: -369.092 where: short stacking energy: -170.589 Base-Backbone interact. energy: 0.898 local terms energy: -199.432227 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -51.417 flat angles C4'-P-C4' energy: -43.149 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -37.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -446.458021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.458021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.458021 (E_RNA) where: Base-Base interactions energy: -287.404 where: short stacking energy: -123.331 Base-Backbone interact. energy: -1.654 local terms energy: -157.400819 where: bonds (distance) C4'-P energy: -38.104 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -40.182 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -12.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -501.105612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.105612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.105612 (E_RNA) where: Base-Base interactions energy: -289.836 where: short stacking energy: -149.752 Base-Backbone interact. energy: -3.006 local terms energy: -208.263473 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -52.439 flat angles C4'-P-C4' energy: -48.128 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -31.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -355.962209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.962209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.962209 (E_RNA) where: Base-Base interactions energy: -202.625 where: short stacking energy: -104.770 Base-Backbone interact. energy: -1.755 local terms energy: -151.582364 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -50.635 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -4.976 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: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -240.470876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.470876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.470876 (E_RNA) where: Base-Base interactions energy: -89.816 where: short stacking energy: -59.968 Base-Backbone interact. energy: -1.041 local terms energy: -149.613736 where: bonds (distance) C4'-P energy: -46.380 bonds (distance) P-C4' energy: -46.946 flat angles C4'-P-C4' energy: -40.768 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: 0.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -921.844006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.844006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.844006 (E_RNA) where: Base-Base interactions energy: -646.810 where: short stacking energy: -277.375 Base-Backbone interact. energy: -0.320 local terms energy: -274.713393 where: bonds (distance) C4'-P energy: -49.883 bonds (distance) P-C4' energy: -46.400 flat angles C4'-P-C4' energy: -55.915 flat angles P-C4'-P energy: -41.716 tors. eta vs tors. theta energy: -80.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -861.638059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.638059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.638059 (E_RNA) where: Base-Base interactions energy: -599.271 where: short stacking energy: -252.731 Base-Backbone interact. energy: -2.651 local terms energy: -259.716190 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -45.841 flat angles C4'-P-C4' energy: -50.690 flat angles P-C4'-P energy: -40.185 tors. eta vs tors. theta energy: -77.388 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: 130 Temperature: 1.000000 Total energy: -821.424279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.424279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.424279 (E_RNA) where: Base-Base interactions energy: -571.712 where: short stacking energy: -231.789 Base-Backbone interact. energy: -0.926 local terms energy: -248.786716 where: bonds (distance) C4'-P energy: -47.163 bonds (distance) P-C4' energy: -50.760 flat angles C4'-P-C4' energy: -57.860 flat angles P-C4'-P energy: -36.503 tors. eta vs tors. theta energy: -56.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -815.108673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.108673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.108673 (E_RNA) where: Base-Base interactions energy: -549.282 where: short stacking energy: -240.545 Base-Backbone interact. energy: 1.185 local terms energy: -267.010940 where: bonds (distance) C4'-P energy: -53.310 bonds (distance) P-C4' energy: -51.170 flat angles C4'-P-C4' energy: -52.104 flat angles P-C4'-P energy: -42.752 tors. eta vs tors. theta energy: -67.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -658.242987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.242987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.242987 (E_RNA) where: Base-Base interactions energy: -425.813 where: short stacking energy: -187.268 Base-Backbone interact. energy: -0.926 local terms energy: -231.503529 where: bonds (distance) C4'-P energy: -48.472 bonds (distance) P-C4' energy: -50.967 flat angles C4'-P-C4' energy: -52.923 flat angles P-C4'-P energy: -33.908 tors. eta vs tors. theta energy: -45.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -567.961120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.961120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.961120 (E_RNA) where: Base-Base interactions energy: -348.814 where: short stacking energy: -169.503 Base-Backbone interact. energy: 0.667 local terms energy: -219.813668 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -53.742 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -44.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -503.967894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.967894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.967894 (E_RNA) where: Base-Base interactions energy: -297.756 where: short stacking energy: -144.880 Base-Backbone interact. energy: -4.050 local terms energy: -202.161644 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -53.544 flat angles C4'-P-C4' energy: -47.894 flat angles P-C4'-P energy: -33.583 tors. eta vs tors. theta energy: -31.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -439.224080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.224080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.224080 (E_RNA) where: Base-Base interactions energy: -276.417 where: short stacking energy: -118.057 Base-Backbone interact. energy: -1.175 local terms energy: -161.632338 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -23.628 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: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -341.540891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.540891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.540891 (E_RNA) where: Base-Base interactions energy: -167.481 where: short stacking energy: -106.667 Base-Backbone interact. energy: -1.698 local terms energy: -172.361869 where: bonds (distance) C4'-P energy: -40.536 bonds (distance) P-C4' energy: -48.726 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -33.971 tors. eta vs tors. theta energy: -16.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -229.939931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.939931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.939931 (E_RNA) where: Base-Base interactions energy: -87.593 where: short stacking energy: -67.942 Base-Backbone interact. energy: -1.012 local terms energy: -141.334908 where: bonds (distance) C4'-P energy: -43.330 bonds (distance) P-C4' energy: -41.722 flat angles C4'-P-C4' energy: -37.067 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: 1.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -943.876693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.876693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.876693 (E_RNA) where: Base-Base interactions energy: -648.236 where: short stacking energy: -279.432 Base-Backbone interact. energy: -0.851 local terms energy: -294.789922 where: bonds (distance) C4'-P energy: -46.441 bonds (distance) P-C4' energy: -53.927 flat angles C4'-P-C4' energy: -56.664 flat angles P-C4'-P energy: -50.815 tors. eta vs tors. theta energy: -86.943 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: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -886.696775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.696775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.696775 (E_RNA) where: Base-Base interactions energy: -613.754 where: short stacking energy: -267.619 Base-Backbone interact. energy: -2.108 local terms energy: -270.834749 where: bonds (distance) C4'-P energy: -44.911 bonds (distance) P-C4' energy: -48.755 flat angles C4'-P-C4' energy: -55.280 flat angles P-C4'-P energy: -41.290 tors. eta vs tors. theta energy: -80.598 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: 131 Temperature: 1.000000 Total energy: -831.364628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.364628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.364628 (E_RNA) where: Base-Base interactions energy: -579.586 where: short stacking energy: -242.868 Base-Backbone interact. energy: -1.899 local terms energy: -249.879628 where: bonds (distance) C4'-P energy: -48.010 bonds (distance) P-C4' energy: -48.323 flat angles C4'-P-C4' energy: -53.937 flat angles P-C4'-P energy: -36.439 tors. eta vs tors. theta energy: -63.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -801.153115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.153115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.153115 (E_RNA) where: Base-Base interactions energy: -550.755 where: short stacking energy: -238.162 Base-Backbone interact. energy: -3.119 local terms energy: -247.279004 where: bonds (distance) C4'-P energy: -49.817 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -56.613 flat angles P-C4'-P energy: -35.494 tors. eta vs tors. theta energy: -62.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -653.940831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.940831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.940831 (E_RNA) where: Base-Base interactions energy: -423.897 where: short stacking energy: -191.240 Base-Backbone interact. energy: 1.913 local terms energy: -231.957191 where: bonds (distance) C4'-P energy: -47.384 bonds (distance) P-C4' energy: -52.343 flat angles C4'-P-C4' energy: -47.161 flat angles P-C4'-P energy: -34.899 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -566.748414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.748414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.748414 (E_RNA) where: Base-Base interactions energy: -379.709 where: short stacking energy: -163.299 Base-Backbone interact. energy: -0.716 local terms energy: -186.322932 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -36.828 flat angles C4'-P-C4' energy: -46.727 flat angles P-C4'-P energy: -34.277 tors. eta vs tors. theta energy: -29.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -532.337109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.337109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.337109 (E_RNA) where: Base-Base interactions energy: -328.358 where: short stacking energy: -173.086 Base-Backbone interact. energy: -1.406 local terms energy: -202.572710 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -49.917 flat angles C4'-P-C4' energy: -41.514 flat angles P-C4'-P energy: -34.126 tors. eta vs tors. theta energy: -35.921 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: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -357.249313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.249313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.249313 (E_RNA) where: Base-Base interactions energy: -199.763 where: short stacking energy: -105.379 Base-Backbone interact. energy: 1.953 local terms energy: -159.439459 where: bonds (distance) C4'-P energy: -45.295 bonds (distance) P-C4' energy: -42.604 flat angles C4'-P-C4' energy: -39.753 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -6.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -428.245510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.245510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.245510 (E_RNA) where: Base-Base interactions energy: -269.322 where: short stacking energy: -126.736 Base-Backbone interact. energy: 1.174 local terms energy: -160.097352 where: bonds (distance) C4'-P energy: -41.099 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -41.819 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: -22.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -250.388331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.388331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.388331 (E_RNA) where: Base-Base interactions energy: -111.222 where: short stacking energy: -78.800 Base-Backbone interact. energy: -1.257 local terms energy: -137.909534 where: bonds (distance) C4'-P energy: -44.509 bonds (distance) P-C4' energy: -45.416 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: 1.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -909.952605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.952605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.952605 (E_RNA) where: Base-Base interactions energy: -617.180 where: short stacking energy: -262.669 Base-Backbone interact. energy: -0.675 local terms energy: -292.097851 where: bonds (distance) C4'-P energy: -54.406 bonds (distance) P-C4' energy: -59.156 flat angles C4'-P-C4' energy: -56.270 flat angles P-C4'-P energy: -46.746 tors. eta vs tors. theta energy: -75.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -916.222089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.222089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.222089 (E_RNA) where: Base-Base interactions energy: -634.874 where: short stacking energy: -273.824 Base-Backbone interact. energy: -0.066 local terms energy: -281.282841 where: bonds (distance) C4'-P energy: -48.845 bonds (distance) P-C4' energy: -53.432 flat angles C4'-P-C4' energy: -49.841 flat angles P-C4'-P energy: -43.143 tors. eta vs tors. theta energy: -86.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -820.600375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.600375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.600375 (E_RNA) where: Base-Base interactions energy: -565.902 where: short stacking energy: -238.840 Base-Backbone interact. energy: -1.230 local terms energy: -253.468176 where: bonds (distance) C4'-P energy: -50.752 bonds (distance) P-C4' energy: -51.853 flat angles C4'-P-C4' energy: -52.437 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: -63.327 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: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -798.087063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.087063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.087063 (E_RNA) where: Base-Base interactions energy: -554.024 where: short stacking energy: -225.775 Base-Backbone interact. energy: -1.467 local terms energy: -242.596370 where: bonds (distance) C4'-P energy: -44.993 bonds (distance) P-C4' energy: -49.656 flat angles C4'-P-C4' energy: -49.417 flat angles P-C4'-P energy: -36.456 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: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -678.109258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.109258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.109258 (E_RNA) where: Base-Base interactions energy: -451.611 where: short stacking energy: -214.814 Base-Backbone interact. energy: -1.262 local terms energy: -225.236299 where: bonds (distance) C4'-P energy: -45.924 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -52.373 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -575.178555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.178555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.178555 (E_RNA) where: Base-Base interactions energy: -367.393 where: short stacking energy: -168.896 Base-Backbone interact. energy: 0.839 local terms energy: -208.624323 where: bonds (distance) C4'-P energy: -46.586 bonds (distance) P-C4' energy: -56.544 flat angles C4'-P-C4' energy: -46.688 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -36.348 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: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -446.419221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.419221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.419221 (E_RNA) where: Base-Base interactions energy: -245.712 where: short stacking energy: -124.289 Base-Backbone interact. energy: -0.642 local terms energy: -200.065673 where: bonds (distance) C4'-P energy: -56.182 bonds (distance) P-C4' energy: -52.273 flat angles C4'-P-C4' energy: -44.630 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -21.057 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: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -332.322947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.322947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.322947 (E_RNA) where: Base-Base interactions energy: -184.099 where: short stacking energy: -100.985 Base-Backbone interact. energy: -1.234 local terms energy: -146.990101 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -41.204 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -5.842 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: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -420.455057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.455057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.455057 (E_RNA) where: Base-Base interactions energy: -269.187 where: short stacking energy: -122.787 Base-Backbone interact. energy: 2.774 local terms energy: -154.041995 where: bonds (distance) C4'-P energy: -34.872 bonds (distance) P-C4' energy: -35.794 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -17.419 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: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -246.706987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.706987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.706987 (E_RNA) where: Base-Base interactions energy: -84.137 where: short stacking energy: -79.070 Base-Backbone interact. energy: 0.834 local terms energy: -163.404506 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -50.964 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -35.386 tors. eta vs tors. theta energy: -4.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -908.943123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.943123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.943123 (E_RNA) where: Base-Base interactions energy: -619.527 where: short stacking energy: -268.854 Base-Backbone interact. energy: -1.706 local terms energy: -287.710132 where: bonds (distance) C4'-P energy: -60.248 bonds (distance) P-C4' energy: -53.247 flat angles C4'-P-C4' energy: -58.354 flat angles P-C4'-P energy: -41.055 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: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -919.033414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.033414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.033414 (E_RNA) where: Base-Base interactions energy: -639.145 where: short stacking energy: -282.901 Base-Backbone interact. energy: -1.158 local terms energy: -278.730568 where: bonds (distance) C4'-P energy: -44.283 bonds (distance) P-C4' energy: -46.451 flat angles C4'-P-C4' energy: -55.803 flat angles P-C4'-P energy: -43.493 tors. eta vs tors. theta energy: -88.701 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: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -820.460342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.460342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.460342 (E_RNA) where: Base-Base interactions energy: -565.026 where: short stacking energy: -251.392 Base-Backbone interact. energy: -0.239 local terms energy: -255.194602 where: bonds (distance) C4'-P energy: -52.635 bonds (distance) P-C4' energy: -48.016 flat angles C4'-P-C4' energy: -50.508 flat angles P-C4'-P energy: -37.624 tors. eta vs tors. theta energy: -66.412 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: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -834.598294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.598294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.598294 (E_RNA) where: Base-Base interactions energy: -571.700 where: short stacking energy: -238.506 Base-Backbone interact. energy: -0.673 local terms energy: -262.225114 where: bonds (distance) C4'-P energy: -47.961 bonds (distance) P-C4' energy: -50.116 flat angles C4'-P-C4' energy: -53.186 flat angles P-C4'-P energy: -40.349 tors. eta vs tors. theta energy: -70.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -660.633202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.633202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.633202 (E_RNA) where: Base-Base interactions energy: -448.731 where: short stacking energy: -201.990 Base-Backbone interact. energy: -1.781 local terms energy: -210.121481 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -44.714 flat angles C4'-P-C4' energy: -46.982 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -571.898974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.898974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.898974 (E_RNA) where: Base-Base interactions energy: -388.962 where: short stacking energy: -177.046 Base-Backbone interact. energy: -0.087 local terms energy: -182.850337 where: bonds (distance) C4'-P energy: -36.826 bonds (distance) P-C4' energy: -37.123 flat angles C4'-P-C4' energy: -42.412 flat angles P-C4'-P energy: -32.137 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: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -391.782353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.782353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.782353 (E_RNA) where: Base-Base interactions energy: -218.395 where: short stacking energy: -103.449 Base-Backbone interact. energy: -0.619 local terms energy: -172.768127 where: bonds (distance) C4'-P energy: -40.721 bonds (distance) P-C4' energy: -52.664 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -27.887 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: 8, replica: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -415.360576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.360576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.360576 (E_RNA) where: Base-Base interactions energy: -229.241 where: short stacking energy: -119.784 Base-Backbone interact. energy: -2.620 local terms energy: -183.499461 where: bonds (distance) C4'-P energy: -45.180 bonds (distance) P-C4' energy: -44.707 flat angles C4'-P-C4' energy: -43.967 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -22.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -316.275000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.275000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.275000 (E_RNA) where: Base-Base interactions energy: -164.814 where: short stacking energy: -95.275 Base-Backbone interact. energy: 1.920 local terms energy: -153.380558 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: 0.976 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: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -213.752171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.752171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.752171 (E_RNA) where: Base-Base interactions energy: -74.906 where: short stacking energy: -54.090 Base-Backbone interact. energy: -1.249 local terms energy: -137.597544 where: bonds (distance) C4'-P energy: -32.487 bonds (distance) P-C4' energy: -39.022 flat angles C4'-P-C4' energy: -45.208 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: 7.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -917.748161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.748161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.748161 (E_RNA) where: Base-Base interactions energy: -632.289 where: short stacking energy: -265.047 Base-Backbone interact. energy: -3.939 local terms energy: -281.520498 where: bonds (distance) C4'-P energy: -48.874 bonds (distance) P-C4' energy: -50.384 flat angles C4'-P-C4' energy: -57.762 flat angles P-C4'-P energy: -45.472 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: 2, replica: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -921.360914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.360914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.360914 (E_RNA) where: Base-Base interactions energy: -646.842 where: short stacking energy: -284.109 Base-Backbone interact. energy: -0.146 local terms energy: -274.372881 where: bonds (distance) C4'-P energy: -44.305 bonds (distance) P-C4' energy: -55.420 flat angles C4'-P-C4' energy: -52.308 flat angles P-C4'-P energy: -37.599 tors. eta vs tors. theta energy: -84.741 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: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -801.785593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.785593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.785593 (E_RNA) where: Base-Base interactions energy: -565.509 where: short stacking energy: -234.659 Base-Backbone interact. energy: -0.742 local terms energy: -235.534774 where: bonds (distance) C4'-P energy: -46.642 bonds (distance) P-C4' energy: -43.310 flat angles C4'-P-C4' energy: -52.551 flat angles P-C4'-P energy: -41.380 tors. eta vs tors. theta energy: -51.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -835.806559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.806559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.806559 (E_RNA) where: Base-Base interactions energy: -585.335 where: short stacking energy: -257.301 Base-Backbone interact. energy: -1.207 local terms energy: -249.264598 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -55.113 flat angles C4'-P-C4' energy: -57.442 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -67.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -682.745974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.745974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.745974 (E_RNA) where: Base-Base interactions energy: -463.513 where: short stacking energy: -194.708 Base-Backbone interact. energy: -1.202 local terms energy: -218.030377 where: bonds (distance) C4'-P energy: -47.956 bonds (distance) P-C4' energy: -46.992 flat angles C4'-P-C4' energy: -40.237 flat angles P-C4'-P energy: -31.849 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -633.571959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.571959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.571959 (E_RNA) where: Base-Base interactions energy: -407.216 where: short stacking energy: -176.844 Base-Backbone interact. energy: -0.186 local terms energy: -226.169777 where: bonds (distance) C4'-P energy: -50.789 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -52.201 flat angles P-C4'-P energy: -40.534 tors. eta vs tors. theta energy: -37.693 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: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -422.057052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.057052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.057052 (E_RNA) where: Base-Base interactions energy: -255.032 where: short stacking energy: -144.699 Base-Backbone interact. energy: -0.908 local terms energy: -166.117518 where: bonds (distance) C4'-P energy: -41.539 bonds (distance) P-C4' energy: -38.792 flat angles C4'-P-C4' energy: -44.657 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -15.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -400.137438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.137438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.137438 (E_RNA) where: Base-Base interactions energy: -253.003 where: short stacking energy: -135.683 Base-Backbone interact. energy: 1.348 local terms energy: -148.482627 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -47.261 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -25.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -337.898692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.898692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.898692 (E_RNA) where: Base-Base interactions energy: -186.435 where: short stacking energy: -102.999 Base-Backbone interact. energy: 6.331 local terms energy: -157.794213 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -51.325 flat angles C4'-P-C4' energy: -43.183 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -1.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -227.486020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.486020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.486020 (E_RNA) where: Base-Base interactions energy: -73.672 where: short stacking energy: -52.616 Base-Backbone interact. energy: 1.681 local terms energy: -155.495392 where: bonds (distance) C4'-P energy: -51.056 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: 7.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -910.791487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.791487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.791487 (E_RNA) where: Base-Base interactions energy: -631.427 where: short stacking energy: -271.231 Base-Backbone interact. energy: -1.325 local terms energy: -278.039427 where: bonds (distance) C4'-P energy: -54.740 bonds (distance) P-C4' energy: -53.322 flat angles C4'-P-C4' energy: -52.206 flat angles P-C4'-P energy: -39.246 tors. eta vs tors. theta energy: -78.527 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: 135 Temperature: 0.950000 Total energy: -931.219187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.219187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.219187 (E_RNA) where: Base-Base interactions energy: -641.177 where: short stacking energy: -289.308 Base-Backbone interact. energy: -0.623 local terms energy: -289.419472 where: bonds (distance) C4'-P energy: -51.961 bonds (distance) P-C4' energy: -54.704 flat angles C4'-P-C4' energy: -57.204 flat angles P-C4'-P energy: -38.941 tors. eta vs tors. theta energy: -86.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -814.328472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.328472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.328472 (E_RNA) where: Base-Base interactions energy: -574.228 where: short stacking energy: -232.414 Base-Backbone interact. energy: -1.437 local terms energy: -238.663504 where: bonds (distance) C4'-P energy: -45.138 bonds (distance) P-C4' energy: -48.686 flat angles C4'-P-C4' energy: -51.092 flat angles P-C4'-P energy: -35.949 tors. eta vs tors. theta energy: -57.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -803.782055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.782055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.782055 (E_RNA) where: Base-Base interactions energy: -550.724 where: short stacking energy: -228.852 Base-Backbone interact. energy: 2.799 local terms energy: -255.856559 where: bonds (distance) C4'-P energy: -46.537 bonds (distance) P-C4' energy: -55.851 flat angles C4'-P-C4' energy: -55.640 flat angles P-C4'-P energy: -31.746 tors. eta vs tors. theta energy: -66.082 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: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -672.539233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.539233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.539233 (E_RNA) where: Base-Base interactions energy: -439.591 where: short stacking energy: -210.090 Base-Backbone interact. energy: -0.749 local terms energy: -232.199940 where: bonds (distance) C4'-P energy: -47.987 bonds (distance) P-C4' energy: -41.628 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -45.566 tors. eta vs tors. theta energy: -54.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -625.967632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.967632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.967632 (E_RNA) where: Base-Base interactions energy: -421.502 where: short stacking energy: -186.289 Base-Backbone interact. energy: -0.330 local terms energy: -204.135630 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -48.539 flat angles C4'-P-C4' energy: -47.979 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -36.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -434.829498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.829498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.829498 (E_RNA) where: Base-Base interactions energy: -235.867 where: short stacking energy: -139.121 Base-Backbone interact. energy: -0.625 local terms energy: -198.337422 where: bonds (distance) C4'-P energy: -44.017 bonds (distance) P-C4' energy: -44.645 flat angles C4'-P-C4' energy: -52.437 flat angles P-C4'-P energy: -30.434 tors. eta vs tors. theta energy: -26.804 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: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -441.596758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.596758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.596758 (E_RNA) where: Base-Base interactions energy: -263.976 where: short stacking energy: -115.670 Base-Backbone interact. energy: -1.245 local terms energy: -176.375980 where: bonds (distance) C4'-P energy: -46.708 bonds (distance) P-C4' energy: -48.949 flat angles C4'-P-C4' energy: -48.409 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -6.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -345.558049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.558049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.558049 (E_RNA) where: Base-Base interactions energy: -181.073 where: short stacking energy: -94.061 Base-Backbone interact. energy: -1.753 local terms energy: -162.731845 where: bonds (distance) C4'-P energy: -41.507 bonds (distance) P-C4' energy: -43.228 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -14.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -227.121268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.121268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.121268 (E_RNA) where: Base-Base interactions energy: -89.381 where: short stacking energy: -64.532 Base-Backbone interact. energy: -0.821 local terms energy: -136.919231 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -38.103 flat angles C4'-P-C4' energy: -42.730 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: 9.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -931.013823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.013823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.013823 (E_RNA) where: Base-Base interactions energy: -644.546 where: short stacking energy: -281.828 Base-Backbone interact. energy: -0.108 local terms energy: -286.360051 where: bonds (distance) C4'-P energy: -54.529 bonds (distance) P-C4' energy: -46.698 flat angles C4'-P-C4' energy: -53.783 flat angles P-C4'-P energy: -41.370 tors. eta vs tors. theta energy: -89.980 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: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -889.024942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.024942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.024942 (E_RNA) where: Base-Base interactions energy: -613.353 where: short stacking energy: -265.186 Base-Backbone interact. energy: -1.110 local terms energy: -274.562383 where: bonds (distance) C4'-P energy: -49.049 bonds (distance) P-C4' energy: -51.102 flat angles C4'-P-C4' energy: -59.171 flat angles P-C4'-P energy: -38.058 tors. eta vs tors. theta energy: -77.183 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: 3, replica: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -823.998223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.998223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.998223 (E_RNA) where: Base-Base interactions energy: -547.610 where: short stacking energy: -239.160 Base-Backbone interact. energy: -0.959 local terms energy: -275.429218 where: bonds (distance) C4'-P energy: -53.374 bonds (distance) P-C4' energy: -56.242 flat angles C4'-P-C4' energy: -61.594 flat angles P-C4'-P energy: -38.734 tors. eta vs tors. theta energy: -65.485 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: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -791.757697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.757697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.757697 (E_RNA) where: Base-Base interactions energy: -558.617 where: short stacking energy: -220.195 Base-Backbone interact. energy: -1.149 local terms energy: -231.990904 where: bonds (distance) C4'-P energy: -42.340 bonds (distance) P-C4' energy: -49.463 flat angles C4'-P-C4' energy: -47.908 flat angles P-C4'-P energy: -36.751 tors. eta vs tors. theta energy: -55.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -685.748047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.748047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.748047 (E_RNA) where: Base-Base interactions energy: -455.342 where: short stacking energy: -210.307 Base-Backbone interact. energy: -2.140 local terms energy: -228.265605 where: bonds (distance) C4'-P energy: -38.983 bonds (distance) P-C4' energy: -46.994 flat angles C4'-P-C4' energy: -58.389 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -638.203513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.203513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.203513 (E_RNA) where: Base-Base interactions energy: -428.581 where: short stacking energy: -188.175 Base-Backbone interact. energy: 1.459 local terms energy: -211.081506 where: bonds (distance) C4'-P energy: -44.833 bonds (distance) P-C4' energy: -46.490 flat angles C4'-P-C4' energy: -52.348 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -46.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -459.746582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.746582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.746582 (E_RNA) where: Base-Base interactions energy: -265.741 where: short stacking energy: -142.796 Base-Backbone interact. energy: -0.701 local terms energy: -193.304691 where: bonds (distance) C4'-P energy: -47.508 bonds (distance) P-C4' energy: -35.354 flat angles C4'-P-C4' energy: -53.205 flat angles P-C4'-P energy: -33.695 tors. eta vs tors. theta energy: -23.543 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: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -393.024066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.024066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.024066 (E_RNA) where: Base-Base interactions energy: -219.104 where: short stacking energy: -123.141 Base-Backbone interact. energy: -0.577 local terms energy: -173.343624 where: bonds (distance) C4'-P energy: -45.373 bonds (distance) P-C4' energy: -45.783 flat angles C4'-P-C4' energy: -37.591 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -18.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -244.467941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.467941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.467941 (E_RNA) where: Base-Base interactions energy: -94.166 where: short stacking energy: -94.155 Base-Backbone interact. energy: 3.315 local terms energy: -153.616907 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -44.384 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -6.193 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: 136 Temperature: 1.350000 Total energy: -317.059223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.059223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.059223 (E_RNA) where: Base-Base interactions energy: -157.965 where: short stacking energy: -91.953 Base-Backbone interact. energy: -0.026 local terms energy: -159.068382 where: bonds (distance) C4'-P energy: -35.334 bonds (distance) P-C4' energy: -49.378 flat angles C4'-P-C4' energy: -42.036 flat angles P-C4'-P energy: -35.241 tors. eta vs tors. theta energy: 2.920 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: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -949.167095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.167095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.167095 (E_RNA) where: Base-Base interactions energy: -658.729 where: short stacking energy: -286.853 Base-Backbone interact. energy: -0.746 local terms energy: -289.692474 where: bonds (distance) C4'-P energy: -46.710 bonds (distance) P-C4' energy: -46.343 flat angles C4'-P-C4' energy: -63.535 flat angles P-C4'-P energy: -42.650 tors. eta vs tors. theta energy: -90.455 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: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -890.856528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.856528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.856528 (E_RNA) where: Base-Base interactions energy: -625.726 where: short stacking energy: -266.609 Base-Backbone interact. energy: -1.762 local terms energy: -263.368938 where: bonds (distance) C4'-P energy: -55.510 bonds (distance) P-C4' energy: -40.634 flat angles C4'-P-C4' energy: -55.209 flat angles P-C4'-P energy: -37.082 tors. eta vs tors. theta energy: -74.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -873.611709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.611709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.611709 (E_RNA) where: Base-Base interactions energy: -614.095 where: short stacking energy: -247.262 Base-Backbone interact. energy: 1.310 local terms energy: -260.826743 where: bonds (distance) C4'-P energy: -47.540 bonds (distance) P-C4' energy: -47.794 flat angles C4'-P-C4' energy: -59.127 flat angles P-C4'-P energy: -33.947 tors. eta vs tors. theta energy: -72.419 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: 137 Temperature: 1.050000 Total energy: -806.323517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.323517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.323517 (E_RNA) where: Base-Base interactions energy: -550.023 where: short stacking energy: -231.484 Base-Backbone interact. energy: -0.284 local terms energy: -256.016153 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -56.451 flat angles C4'-P-C4' energy: -54.524 flat angles P-C4'-P energy: -38.852 tors. eta vs tors. theta energy: -67.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -667.864546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.864546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.864546 (E_RNA) where: Base-Base interactions energy: -449.564 where: short stacking energy: -213.789 Base-Backbone interact. energy: -0.236 local terms energy: -218.064898 where: bonds (distance) C4'-P energy: -39.386 bonds (distance) P-C4' energy: -47.930 flat angles C4'-P-C4' energy: -49.305 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -53.513 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: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -648.099711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.099711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.099711 (E_RNA) where: Base-Base interactions energy: -423.270 where: short stacking energy: -200.084 Base-Backbone interact. energy: -0.460 local terms energy: -224.370510 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -43.445 flat angles C4'-P-C4' energy: -56.812 flat angles P-C4'-P energy: -33.466 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -435.796494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.796494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.796494 (E_RNA) where: Base-Base interactions energy: -262.247 where: short stacking energy: -137.128 Base-Backbone interact. energy: 3.434 local terms energy: -176.983036 where: bonds (distance) C4'-P energy: -35.305 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -50.603 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -20.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -355.589517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.589517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.589517 (E_RNA) where: Base-Base interactions energy: -194.858 where: short stacking energy: -107.428 Base-Backbone interact. energy: -0.284 local terms energy: -160.448020 where: bonds (distance) C4'-P energy: -37.012 bonds (distance) P-C4' energy: -41.905 flat angles C4'-P-C4' energy: -49.492 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -17.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -239.346171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.346171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.346171 (E_RNA) where: Base-Base interactions energy: -112.111 where: short stacking energy: -74.038 Base-Backbone interact. energy: -2.306 local terms energy: -124.929519 where: bonds (distance) C4'-P energy: -38.849 bonds (distance) P-C4' energy: -33.968 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: 10.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -307.542910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.542910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.542910 (E_RNA) where: Base-Base interactions energy: -166.149 where: short stacking energy: -111.289 Base-Backbone interact. energy: -0.795 local terms energy: -140.599070 where: bonds (distance) C4'-P energy: -39.756 bonds (distance) P-C4' energy: -37.854 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -4.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -943.444835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.444835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.444835 (E_RNA) where: Base-Base interactions energy: -665.434 where: short stacking energy: -286.240 Base-Backbone interact. energy: -0.512 local terms energy: -277.498778 where: bonds (distance) C4'-P energy: -51.650 bonds (distance) P-C4' energy: -45.002 flat angles C4'-P-C4' energy: -58.813 flat angles P-C4'-P energy: -40.246 tors. eta vs tors. theta energy: -81.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -898.786312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.786312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.786312 (E_RNA) where: Base-Base interactions energy: -623.355 where: short stacking energy: -249.483 Base-Backbone interact. energy: -2.733 local terms energy: -272.698309 where: bonds (distance) C4'-P energy: -57.305 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -59.168 flat angles P-C4'-P energy: -36.371 tors. eta vs tors. theta energy: -75.399 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: 138 Temperature: 1.000000 Total energy: -824.729178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.729178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.729178 (E_RNA) where: Base-Base interactions energy: -570.848 where: short stacking energy: -239.259 Base-Backbone interact. energy: -1.876 local terms energy: -252.005414 where: bonds (distance) C4'-P energy: -48.492 bonds (distance) P-C4' energy: -47.398 flat angles C4'-P-C4' energy: -48.878 flat angles P-C4'-P energy: -41.012 tors. eta vs tors. theta energy: -66.226 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: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -848.939683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.939683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.939683 (E_RNA) where: Base-Base interactions energy: -586.463 where: short stacking energy: -250.544 Base-Backbone interact. energy: -0.698 local terms energy: -261.779118 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -50.116 flat angles C4'-P-C4' energy: -51.549 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -81.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -667.028752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.028752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.028752 (E_RNA) where: Base-Base interactions energy: -432.959 where: short stacking energy: -184.386 Base-Backbone interact. energy: -2.327 local terms energy: -231.742486 where: bonds (distance) C4'-P energy: -46.969 bonds (distance) P-C4' energy: -48.491 flat angles C4'-P-C4' energy: -50.577 flat angles P-C4'-P energy: -39.396 tors. eta vs tors. theta energy: -46.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -650.714607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.714607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.714607 (E_RNA) where: Base-Base interactions energy: -430.472 where: short stacking energy: -187.805 Base-Backbone interact. energy: 2.865 local terms energy: -223.107688 where: bonds (distance) C4'-P energy: -54.219 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -43.534 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -54.479 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: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -443.295908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.295908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.295908 (E_RNA) where: Base-Base interactions energy: -257.600 where: short stacking energy: -141.381 Base-Backbone interact. energy: -2.478 local terms energy: -183.218011 where: bonds (distance) C4'-P energy: -43.630 bonds (distance) P-C4' energy: -45.249 flat angles C4'-P-C4' energy: -41.138 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -29.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -363.562052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.562052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.562052 (E_RNA) where: Base-Base interactions energy: -195.692 where: short stacking energy: -115.788 Base-Backbone interact. energy: 1.576 local terms energy: -169.445688 where: bonds (distance) C4'-P energy: -38.381 bonds (distance) P-C4' energy: -51.541 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -14.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -328.927716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.927716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.927716 (E_RNA) where: Base-Base interactions energy: -180.650 where: short stacking energy: -82.215 Base-Backbone interact. energy: -0.023 local terms energy: -148.254552 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -41.510 flat angles C4'-P-C4' energy: -43.832 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: 4.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -262.673726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.673726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.673726 (E_RNA) where: Base-Base interactions energy: -124.334 where: short stacking energy: -76.070 Base-Backbone interact. energy: 0.236 local terms energy: -138.575253 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -51.289 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -1.863 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: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -949.087521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.087521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.087521 (E_RNA) where: Base-Base interactions energy: -664.337 where: short stacking energy: -280.870 Base-Backbone interact. energy: -1.045 local terms energy: -283.705136 where: bonds (distance) C4'-P energy: -51.167 bonds (distance) P-C4' energy: -48.819 flat angles C4'-P-C4' energy: -59.361 flat angles P-C4'-P energy: -41.438 tors. eta vs tors. theta energy: -82.920 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: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -886.919796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.919796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.919796 (E_RNA) where: Base-Base interactions energy: -633.800 where: short stacking energy: -270.345 Base-Backbone interact. energy: -1.561 local terms energy: -251.558726 where: bonds (distance) C4'-P energy: -43.231 bonds (distance) P-C4' energy: -50.137 flat angles C4'-P-C4' energy: -52.611 flat angles P-C4'-P energy: -37.327 tors. eta vs tors. theta energy: -68.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -835.339170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.339170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.339170 (E_RNA) where: Base-Base interactions energy: -574.413 where: short stacking energy: -251.024 Base-Backbone interact. energy: -1.382 local terms energy: -259.544455 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -54.163 flat angles C4'-P-C4' energy: -57.887 flat angles P-C4'-P energy: -34.038 tors. eta vs tors. theta energy: -67.957 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: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -851.191795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.191795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.191795 (E_RNA) where: Base-Base interactions energy: -586.843 where: short stacking energy: -252.794 Base-Backbone interact. energy: -1.069 local terms energy: -263.280014 where: bonds (distance) C4'-P energy: -52.289 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -57.106 flat angles P-C4'-P energy: -34.395 tors. eta vs tors. theta energy: -74.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -690.485774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.485774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.485774 (E_RNA) where: Base-Base interactions energy: -461.739 where: short stacking energy: -207.916 Base-Backbone interact. energy: -1.527 local terms energy: -227.219438 where: bonds (distance) C4'-P energy: -41.463 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -52.270 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -55.055 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: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -625.797084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.797084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.797084 (E_RNA) where: Base-Base interactions energy: -416.512 where: short stacking energy: -184.311 Base-Backbone interact. energy: -0.783 local terms energy: -208.502364 where: bonds (distance) C4'-P energy: -46.074 bonds (distance) P-C4' energy: -47.624 flat angles C4'-P-C4' energy: -45.776 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -472.716152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.716152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.716152 (E_RNA) where: Base-Base interactions energy: -288.770 where: short stacking energy: -149.888 Base-Backbone interact. energy: -0.207 local terms energy: -183.739514 where: bonds (distance) C4'-P energy: -52.272 bonds (distance) P-C4' energy: -50.978 flat angles C4'-P-C4' energy: -38.035 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -17.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -387.605627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.605627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.605627 (E_RNA) where: Base-Base interactions energy: -200.898 where: short stacking energy: -84.091 Base-Backbone interact. energy: -0.987 local terms energy: -185.720110 where: bonds (distance) C4'-P energy: -50.427 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -47.450 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -14.025 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: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -332.274114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.274114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.274114 (E_RNA) where: Base-Base interactions energy: -174.991 where: short stacking energy: -108.103 Base-Backbone interact. energy: 1.013 local terms energy: -158.295830 where: bonds (distance) C4'-P energy: -41.397 bonds (distance) P-C4' energy: -51.180 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -7.859 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: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -324.602712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.602712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.602712 (E_RNA) where: Base-Base interactions energy: -181.133 where: short stacking energy: -82.654 Base-Backbone interact. energy: -0.597 local terms energy: -142.872479 where: bonds (distance) C4'-P energy: -39.283 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -51.585 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -0.053 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: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -944.285234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.285234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.285234 (E_RNA) where: Base-Base interactions energy: -654.349 where: short stacking energy: -286.623 Base-Backbone interact. energy: -0.411 local terms energy: -289.525056 where: bonds (distance) C4'-P energy: -49.896 bonds (distance) P-C4' energy: -53.717 flat angles C4'-P-C4' energy: -60.799 flat angles P-C4'-P energy: -38.601 tors. eta vs tors. theta energy: -86.512 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: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -891.326855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.326855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.326855 (E_RNA) where: Base-Base interactions energy: -614.542 where: short stacking energy: -252.611 Base-Backbone interact. energy: -2.801 local terms energy: -273.984353 where: bonds (distance) C4'-P energy: -51.407 bonds (distance) P-C4' energy: -55.359 flat angles C4'-P-C4' energy: -55.983 flat angles P-C4'-P energy: -33.757 tors. eta vs tors. theta energy: -77.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -851.581683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.581683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.581683 (E_RNA) where: Base-Base interactions energy: -597.515 where: short stacking energy: -254.002 Base-Backbone interact. energy: 0.350 local terms energy: -254.416986 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -52.729 flat angles C4'-P-C4' energy: -51.069 flat angles P-C4'-P energy: -35.033 tors. eta vs tors. theta energy: -73.552 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: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -831.372932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.372932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.372932 (E_RNA) where: Base-Base interactions energy: -570.665 where: short stacking energy: -241.729 Base-Backbone interact. energy: -0.633 local terms energy: -260.074993 where: bonds (distance) C4'-P energy: -43.940 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -62.394 flat angles P-C4'-P energy: -44.296 tors. eta vs tors. theta energy: -65.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -677.812258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.812258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.812258 (E_RNA) where: Base-Base interactions energy: -446.054 where: short stacking energy: -205.941 Base-Backbone interact. energy: -1.172 local terms energy: -230.586174 where: bonds (distance) C4'-P energy: -47.635 bonds (distance) P-C4' energy: -42.884 flat angles C4'-P-C4' energy: -50.938 flat angles P-C4'-P energy: -32.667 tors. eta vs tors. theta energy: -56.463 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: 140 Temperature: 1.150000 Total energy: -609.215562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.215562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.215562 (E_RNA) where: Base-Base interactions energy: -388.898 where: short stacking energy: -176.825 Base-Backbone interact. energy: 0.399 local terms energy: -220.716453 where: bonds (distance) C4'-P energy: -43.155 bonds (distance) P-C4' energy: -49.065 flat angles C4'-P-C4' energy: -49.247 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -47.953 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: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -482.239239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.239239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.239239 (E_RNA) where: Base-Base interactions energy: -284.612 where: short stacking energy: -126.687 Base-Backbone interact. energy: -0.646 local terms energy: -196.980958 where: bonds (distance) C4'-P energy: -40.297 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -50.276 flat angles P-C4'-P energy: -34.974 tors. eta vs tors. theta energy: -28.154 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: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -388.898796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.898796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.898796 (E_RNA) where: Base-Base interactions energy: -206.050 where: short stacking energy: -129.251 Base-Backbone interact. energy: 2.861 local terms energy: -185.710216 where: bonds (distance) C4'-P energy: -45.548 bonds (distance) P-C4' energy: -47.282 flat angles C4'-P-C4' energy: -40.343 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -26.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -363.807987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.807987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.807987 (E_RNA) where: Base-Base interactions energy: -185.582 where: short stacking energy: -108.960 Base-Backbone interact. energy: -0.672 local terms energy: -177.553708 where: bonds (distance) C4'-P energy: -47.212 bonds (distance) P-C4' energy: -49.790 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -31.050 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: 140 Temperature: 1.350000 Total energy: -319.042653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.042653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.042653 (E_RNA) where: Base-Base interactions energy: -157.198 where: short stacking energy: -88.634 Base-Backbone interact. energy: -2.934 local terms energy: -158.910996 where: bonds (distance) C4'-P energy: -41.362 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -45.141 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -5.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -966.172525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.172525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.172525 (E_RNA) where: Base-Base interactions energy: -662.051 where: short stacking energy: -303.275 Base-Backbone interact. energy: -0.677 local terms energy: -303.443959 where: bonds (distance) C4'-P energy: -53.238 bonds (distance) P-C4' energy: -48.291 flat angles C4'-P-C4' energy: -63.164 flat angles P-C4'-P energy: -46.930 tors. eta vs tors. theta energy: -91.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -886.301658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.301658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.301658 (E_RNA) where: Base-Base interactions energy: -617.006 where: short stacking energy: -263.680 Base-Backbone interact. energy: -0.929 local terms energy: -268.366986 where: bonds (distance) C4'-P energy: -53.605 bonds (distance) P-C4' energy: -48.743 flat angles C4'-P-C4' energy: -57.582 flat angles P-C4'-P energy: -36.250 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: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -823.328113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.328113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.328113 (E_RNA) where: Base-Base interactions energy: -560.249 where: short stacking energy: -231.595 Base-Backbone interact. energy: -2.761 local terms energy: -260.317808 where: bonds (distance) C4'-P energy: -48.446 bonds (distance) P-C4' energy: -51.869 flat angles C4'-P-C4' energy: -53.745 flat angles P-C4'-P energy: -40.538 tors. eta vs tors. theta energy: -65.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -804.116790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.116790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.116790 (E_RNA) where: Base-Base interactions energy: -569.403 where: short stacking energy: -245.282 Base-Backbone interact. energy: -0.963 local terms energy: -233.750504 where: bonds (distance) C4'-P energy: -38.533 bonds (distance) P-C4' energy: -46.622 flat angles C4'-P-C4' energy: -51.865 flat angles P-C4'-P energy: -35.874 tors. eta vs tors. theta energy: -60.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -676.469529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.469529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.469529 (E_RNA) where: Base-Base interactions energy: -447.847 where: short stacking energy: -207.045 Base-Backbone interact. energy: 0.295 local terms energy: -228.918317 where: bonds (distance) C4'-P energy: -44.227 bonds (distance) P-C4' energy: -51.915 flat angles C4'-P-C4' energy: -43.163 flat angles P-C4'-P energy: -34.024 tors. eta vs tors. theta energy: -55.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -644.523330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.523330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.523330 (E_RNA) where: Base-Base interactions energy: -413.876 where: short stacking energy: -191.678 Base-Backbone interact. energy: -0.603 local terms energy: -230.044381 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -45.170 flat angles C4'-P-C4' energy: -52.281 flat angles P-C4'-P energy: -36.455 tors. eta vs tors. theta energy: -52.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -461.333279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.333279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.333279 (E_RNA) where: Base-Base interactions energy: -282.757 where: short stacking energy: -137.461 Base-Backbone interact. energy: -1.580 local terms energy: -176.996904 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -51.956 flat angles C4'-P-C4' energy: -43.658 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -25.520 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: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -358.658982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.658982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.658982 (E_RNA) where: Base-Base interactions energy: -198.554 where: short stacking energy: -112.392 Base-Backbone interact. energy: 1.020 local terms energy: -161.124797 where: bonds (distance) C4'-P energy: -33.585 bonds (distance) P-C4' energy: -49.574 flat angles C4'-P-C4' energy: -47.073 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -13.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -282.904263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.904263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.904263 (E_RNA) where: Base-Base interactions energy: -153.496 where: short stacking energy: -95.687 Base-Backbone interact. energy: -0.132 local terms energy: -129.276237 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -44.716 flat angles C4'-P-C4' energy: -39.390 flat angles P-C4'-P energy: -22.491 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: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -346.934888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.934888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.934888 (E_RNA) where: Base-Base interactions energy: -180.647 where: short stacking energy: -107.503 Base-Backbone interact. energy: 0.930 local terms energy: -167.218305 where: bonds (distance) C4'-P energy: -48.437 bonds (distance) P-C4' energy: -52.874 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -7.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -933.083554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.083554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.083554 (E_RNA) where: Base-Base interactions energy: -654.788 where: short stacking energy: -278.031 Base-Backbone interact. energy: -0.875 local terms energy: -277.420779 where: bonds (distance) C4'-P energy: -52.721 bonds (distance) P-C4' energy: -56.879 flat angles C4'-P-C4' energy: -56.332 flat angles P-C4'-P energy: -30.483 tors. eta vs tors. theta energy: -81.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -885.743128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.743128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.743128 (E_RNA) where: Base-Base interactions energy: -613.461 where: short stacking energy: -248.607 Base-Backbone interact. energy: -0.760 local terms energy: -271.522597 where: bonds (distance) C4'-P energy: -51.855 bonds (distance) P-C4' energy: -51.633 flat angles C4'-P-C4' energy: -57.821 flat angles P-C4'-P energy: -35.167 tors. eta vs tors. theta energy: -75.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -823.260552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.260552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.260552 (E_RNA) where: Base-Base interactions energy: -564.028 where: short stacking energy: -246.177 Base-Backbone interact. energy: -1.140 local terms energy: -258.092613 where: bonds (distance) C4'-P energy: -49.009 bonds (distance) P-C4' energy: -56.559 flat angles C4'-P-C4' energy: -57.412 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -61.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -833.812264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.812264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.812264 (E_RNA) where: Base-Base interactions energy: -556.812 where: short stacking energy: -245.780 Base-Backbone interact. energy: -1.430 local terms energy: -275.570011 where: bonds (distance) C4'-P energy: -51.082 bonds (distance) P-C4' energy: -49.281 flat angles C4'-P-C4' energy: -56.533 flat angles P-C4'-P energy: -44.946 tors. eta vs tors. theta energy: -73.728 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: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -676.785776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.785776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.785776 (E_RNA) where: Base-Base interactions energy: -421.730 where: short stacking energy: -203.437 Base-Backbone interact. energy: -0.453 local terms energy: -254.602981 where: bonds (distance) C4'-P energy: -55.690 bonds (distance) P-C4' energy: -48.018 flat angles C4'-P-C4' energy: -59.222 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -60.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -643.026075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.026075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.026075 (E_RNA) where: Base-Base interactions energy: -427.026 where: short stacking energy: -175.327 Base-Backbone interact. energy: -0.773 local terms energy: -215.227030 where: bonds (distance) C4'-P energy: -49.727 bonds (distance) P-C4' energy: -52.331 flat angles C4'-P-C4' energy: -45.782 flat angles P-C4'-P energy: -26.201 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: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -451.913692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.913692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.913692 (E_RNA) where: Base-Base interactions energy: -271.705 where: short stacking energy: -134.444 Base-Backbone interact. energy: -0.236 local terms energy: -179.973253 where: bonds (distance) C4'-P energy: -38.851 bonds (distance) P-C4' energy: -51.582 flat angles C4'-P-C4' energy: -47.054 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -18.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -377.003298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.003298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.003298 (E_RNA) where: Base-Base interactions energy: -207.450 where: short stacking energy: -134.487 Base-Backbone interact. energy: -0.899 local terms energy: -168.654020 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -49.750 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -15.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -372.520295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.520295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.520295 (E_RNA) where: Base-Base interactions energy: -203.199 where: short stacking energy: -129.811 Base-Backbone interact. energy: -1.108 local terms energy: -168.213327 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -41.329 flat angles C4'-P-C4' energy: -42.130 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -24.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -236.595959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.595959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.595959 (E_RNA) where: Base-Base interactions energy: -89.212 where: short stacking energy: -55.736 Base-Backbone interact. energy: -0.753 local terms energy: -146.630644 where: bonds (distance) C4'-P energy: -45.313 bonds (distance) P-C4' energy: -38.616 flat angles C4'-P-C4' energy: -43.138 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: 4.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -930.752053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.752053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.752053 (E_RNA) where: Base-Base interactions energy: -646.242 where: short stacking energy: -289.119 Base-Backbone interact. energy: -0.267 local terms energy: -284.243967 where: bonds (distance) C4'-P energy: -52.129 bonds (distance) P-C4' energy: -49.045 flat angles C4'-P-C4' energy: -60.341 flat angles P-C4'-P energy: -45.808 tors. eta vs tors. theta energy: -76.920 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: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -897.276923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.276923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.276923 (E_RNA) where: Base-Base interactions energy: -623.223 where: short stacking energy: -263.301 Base-Backbone interact. energy: -2.524 local terms energy: -271.529520 where: bonds (distance) C4'-P energy: -53.533 bonds (distance) P-C4' energy: -53.901 flat angles C4'-P-C4' energy: -54.361 flat angles P-C4'-P energy: -36.688 tors. eta vs tors. theta energy: -73.046 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: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -835.613518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.613518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.613518 (E_RNA) where: Base-Base interactions energy: -584.439 where: short stacking energy: -263.973 Base-Backbone interact. energy: -1.239 local terms energy: -249.934989 where: bonds (distance) C4'-P energy: -48.691 bonds (distance) P-C4' energy: -38.776 flat angles C4'-P-C4' energy: -57.580 flat angles P-C4'-P energy: -29.878 tors. eta vs tors. theta energy: -75.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -825.860730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.860730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.860730 (E_RNA) where: Base-Base interactions energy: -564.248 where: short stacking energy: -229.272 Base-Backbone interact. energy: -2.813 local terms energy: -258.800000 where: bonds (distance) C4'-P energy: -57.922 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -48.863 flat angles P-C4'-P energy: -39.924 tors. eta vs tors. theta energy: -69.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -685.418465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.418465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.418465 (E_RNA) where: Base-Base interactions energy: -445.827 where: short stacking energy: -198.261 Base-Backbone interact. energy: -1.198 local terms energy: -238.393403 where: bonds (distance) C4'-P energy: -48.564 bonds (distance) P-C4' energy: -49.123 flat angles C4'-P-C4' energy: -55.724 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -52.798 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: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -672.635859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.635859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.635859 (E_RNA) where: Base-Base interactions energy: -445.729 where: short stacking energy: -192.418 Base-Backbone interact. energy: -2.312 local terms energy: -224.594777 where: bonds (distance) C4'-P energy: -45.420 bonds (distance) P-C4' energy: -51.533 flat angles C4'-P-C4' energy: -50.830 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -442.493944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.493944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.493944 (E_RNA) where: Base-Base interactions energy: -242.279 where: short stacking energy: -132.025 Base-Backbone interact. energy: -1.446 local terms energy: -198.769101 where: bonds (distance) C4'-P energy: -52.797 bonds (distance) P-C4' energy: -42.794 flat angles C4'-P-C4' energy: -48.508 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -35.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -383.345214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.345214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.345214 (E_RNA) where: Base-Base interactions energy: -211.997 where: short stacking energy: -139.504 Base-Backbone interact. energy: -1.375 local terms energy: -169.973071 where: bonds (distance) C4'-P energy: -41.690 bonds (distance) P-C4' energy: -38.626 flat angles C4'-P-C4' energy: -54.728 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -25.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -358.162731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.162731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.162731 (E_RNA) where: Base-Base interactions energy: -203.228 where: short stacking energy: -107.192 Base-Backbone interact. energy: 0.749 local terms energy: -155.683143 where: bonds (distance) C4'-P energy: -36.477 bonds (distance) P-C4' energy: -49.072 flat angles C4'-P-C4' energy: -40.739 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -8.711 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: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -223.493399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.493399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.493399 (E_RNA) where: Base-Base interactions energy: -88.411 where: short stacking energy: -74.499 Base-Backbone interact. energy: -0.200 local terms energy: -134.883202 where: bonds (distance) C4'-P energy: -37.793 bonds (distance) P-C4' energy: -45.872 flat angles C4'-P-C4' energy: -40.876 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: 4.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -935.555695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.555695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.555695 (E_RNA) where: Base-Base interactions energy: -653.230 where: short stacking energy: -279.300 Base-Backbone interact. energy: -0.761 local terms energy: -281.564766 where: bonds (distance) C4'-P energy: -51.155 bonds (distance) P-C4' energy: -51.395 flat angles C4'-P-C4' energy: -53.870 flat angles P-C4'-P energy: -41.387 tors. eta vs tors. theta energy: -83.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -878.704880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.704880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.704880 (E_RNA) where: Base-Base interactions energy: -610.006 where: short stacking energy: -262.961 Base-Backbone interact. energy: -2.114 local terms energy: -266.584951 where: bonds (distance) C4'-P energy: -47.654 bonds (distance) P-C4' energy: -46.763 flat angles C4'-P-C4' energy: -57.622 flat angles P-C4'-P energy: -38.993 tors. eta vs tors. theta energy: -75.553 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: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -856.039433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.039433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.039433 (E_RNA) where: Base-Base interactions energy: -590.280 where: short stacking energy: -248.425 Base-Backbone interact. energy: -2.189 local terms energy: -263.569924 where: bonds (distance) C4'-P energy: -50.371 bonds (distance) P-C4' energy: -46.447 flat angles C4'-P-C4' energy: -57.841 flat angles P-C4'-P energy: -35.135 tors. eta vs tors. theta energy: -73.776 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: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -804.547063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.547063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.547063 (E_RNA) where: Base-Base interactions energy: -553.811 where: short stacking energy: -247.909 Base-Backbone interact. energy: 0.112 local terms energy: -250.847904 where: bonds (distance) C4'-P energy: -43.635 bonds (distance) P-C4' energy: -47.686 flat angles C4'-P-C4' energy: -51.347 flat angles P-C4'-P energy: -35.640 tors. eta vs tors. theta energy: -72.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -691.880418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.880418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.880418 (E_RNA) where: Base-Base interactions energy: -451.736 where: short stacking energy: -215.479 Base-Backbone interact. energy: -1.321 local terms energy: -238.823573 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -51.973 flat angles C4'-P-C4' energy: -46.516 flat angles P-C4'-P energy: -37.904 tors. eta vs tors. theta energy: -57.320 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: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -629.013930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.013930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.013930 (E_RNA) where: Base-Base interactions energy: -429.126 where: short stacking energy: -191.563 Base-Backbone interact. energy: -0.272 local terms energy: -199.616240 where: bonds (distance) C4'-P energy: -40.816 bonds (distance) P-C4' energy: -37.740 flat angles C4'-P-C4' energy: -53.323 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -39.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -460.560845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.560845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.560845 (E_RNA) where: Base-Base interactions energy: -269.747 where: short stacking energy: -160.081 Base-Backbone interact. energy: -0.671 local terms energy: -190.141877 where: bonds (distance) C4'-P energy: -42.894 bonds (distance) P-C4' energy: -39.042 flat angles C4'-P-C4' energy: -46.321 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -29.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -407.016788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.016788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.016788 (E_RNA) where: Base-Base interactions energy: -219.312 where: short stacking energy: -124.177 Base-Backbone interact. energy: 0.024 local terms energy: -187.728672 where: bonds (distance) C4'-P energy: -54.833 bonds (distance) P-C4' energy: -43.236 flat angles C4'-P-C4' energy: -39.867 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -18.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -324.035556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.035556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.035556 (E_RNA) where: Base-Base interactions energy: -170.270 where: short stacking energy: -89.109 Base-Backbone interact. energy: -1.158 local terms energy: -152.607063 where: bonds (distance) C4'-P energy: -34.877 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -42.245 flat angles P-C4'-P energy: -30.158 tors. eta vs tors. theta energy: -2.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -244.921022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.921022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.921022 (E_RNA) where: Base-Base interactions energy: -94.299 where: short stacking energy: -73.804 Base-Backbone interact. energy: -0.853 local terms energy: -149.769147 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -48.651 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -4.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -935.971733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.971733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.971733 (E_RNA) where: Base-Base interactions energy: -645.921 where: short stacking energy: -288.157 Base-Backbone interact. energy: -1.429 local terms energy: -288.621762 where: bonds (distance) C4'-P energy: -51.626 bonds (distance) P-C4' energy: -51.772 flat angles C4'-P-C4' energy: -56.659 flat angles P-C4'-P energy: -46.150 tors. eta vs tors. theta energy: -82.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -873.035656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.035656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.035656 (E_RNA) where: Base-Base interactions energy: -595.944 where: short stacking energy: -251.221 Base-Backbone interact. energy: -1.993 local terms energy: -275.099269 where: bonds (distance) C4'-P energy: -49.026 bonds (distance) P-C4' energy: -52.154 flat angles C4'-P-C4' energy: -61.911 flat angles P-C4'-P energy: -37.950 tors. eta vs tors. theta energy: -74.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -867.111539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.111539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.111539 (E_RNA) where: Base-Base interactions energy: -593.133 where: short stacking energy: -254.724 Base-Backbone interact. energy: -1.792 local terms energy: -272.186561 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -53.853 flat angles C4'-P-C4' energy: -55.753 flat angles P-C4'-P energy: -37.749 tors. eta vs tors. theta energy: -80.449 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: 4, replica: 1 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -805.705199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.705199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.705199 (E_RNA) where: Base-Base interactions energy: -557.743 where: short stacking energy: -242.297 Base-Backbone interact. energy: -2.609 local terms energy: -245.353878 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -52.432 flat angles C4'-P-C4' energy: -57.056 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -68.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -690.807024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.807024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.807024 (E_RNA) where: Base-Base interactions energy: -455.480 where: short stacking energy: -206.453 Base-Backbone interact. energy: -0.105 local terms energy: -235.222732 where: bonds (distance) C4'-P energy: -36.683 bonds (distance) P-C4' energy: -53.040 flat angles C4'-P-C4' energy: -59.187 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -56.850 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: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -675.208686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.208686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.208686 (E_RNA) where: Base-Base interactions energy: -456.767 where: short stacking energy: -194.400 Base-Backbone interact. energy: 4.063 local terms energy: -222.504329 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -44.588 flat angles C4'-P-C4' energy: -51.986 flat angles P-C4'-P energy: -38.314 tors. eta vs tors. theta energy: -41.501 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: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -509.721593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.721593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.721593 (E_RNA) where: Base-Base interactions energy: -314.904 where: short stacking energy: -157.068 Base-Backbone interact. energy: -1.260 local terms energy: -193.556700 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -50.169 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -29.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -417.661234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.661234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.661234 (E_RNA) where: Base-Base interactions energy: -237.613 where: short stacking energy: -114.042 Base-Backbone interact. energy: -1.389 local terms energy: -178.659981 where: bonds (distance) C4'-P energy: -47.458 bonds (distance) P-C4' energy: -34.350 flat angles C4'-P-C4' energy: -44.573 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -22.584 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: 145 Temperature: 1.300000 Total energy: -339.210790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.210790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.210790 (E_RNA) where: Base-Base interactions energy: -170.018 where: short stacking energy: -101.158 Base-Backbone interact. energy: -0.916 local terms energy: -168.277263 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -16.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -238.004678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.004678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.004678 (E_RNA) where: Base-Base interactions energy: -100.119 where: short stacking energy: -74.233 Base-Backbone interact. energy: -1.478 local terms energy: -136.407865 where: bonds (distance) C4'-P energy: -34.351 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: 1.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -926.952332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.952332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.952332 (E_RNA) where: Base-Base interactions energy: -634.532 where: short stacking energy: -274.946 Base-Backbone interact. energy: 1.326 local terms energy: -293.746434 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -59.475 flat angles C4'-P-C4' energy: -62.782 flat angles P-C4'-P energy: -43.772 tors. eta vs tors. theta energy: -80.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -880.457740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.457740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.457740 (E_RNA) where: Base-Base interactions energy: -604.190 where: short stacking energy: -272.313 Base-Backbone interact. energy: -2.636 local terms energy: -273.631566 where: bonds (distance) C4'-P energy: -43.719 bonds (distance) P-C4' energy: -48.846 flat angles C4'-P-C4' energy: -59.449 flat angles P-C4'-P energy: -42.142 tors. eta vs tors. theta energy: -79.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -836.204827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.204827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.204827 (E_RNA) where: Base-Base interactions energy: -578.287 where: short stacking energy: -244.006 Base-Backbone interact. energy: -2.670 local terms energy: -255.247867 where: bonds (distance) C4'-P energy: -44.662 bonds (distance) P-C4' energy: -49.617 flat angles C4'-P-C4' energy: -55.059 flat angles P-C4'-P energy: -34.781 tors. eta vs tors. theta energy: -71.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -822.012413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.012413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.012413 (E_RNA) where: Base-Base interactions energy: -579.294 where: short stacking energy: -238.643 Base-Backbone interact. energy: -0.832 local terms energy: -241.886281 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -49.827 flat angles C4'-P-C4' energy: -53.620 flat angles P-C4'-P energy: -33.824 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: 5, replica: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -688.594756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.594756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.594756 (E_RNA) where: Base-Base interactions energy: -476.275 where: short stacking energy: -209.712 Base-Backbone interact. energy: 1.426 local terms energy: -213.745181 where: bonds (distance) C4'-P energy: -42.790 bonds (distance) P-C4' energy: -45.065 flat angles C4'-P-C4' energy: -50.866 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -57.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -635.838177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.838177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.838177 (E_RNA) where: Base-Base interactions energy: -421.844 where: short stacking energy: -189.594 Base-Backbone interact. energy: -1.435 local terms energy: -212.559270 where: bonds (distance) C4'-P energy: -47.575 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -50.747 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -36.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -465.590517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.590517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.590517 (E_RNA) where: Base-Base interactions energy: -270.296 where: short stacking energy: -137.119 Base-Backbone interact. energy: -1.613 local terms energy: -193.680944 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -48.015 flat angles C4'-P-C4' energy: -51.510 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -26.747 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: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -422.863558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.863558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.863558 (E_RNA) where: Base-Base interactions energy: -255.856 where: short stacking energy: -113.108 Base-Backbone interact. energy: -1.879 local terms energy: -165.128630 where: bonds (distance) C4'-P energy: -38.718 bonds (distance) P-C4' energy: -40.245 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -9.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -296.701746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.701746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.701746 (E_RNA) where: Base-Base interactions energy: -133.504 where: short stacking energy: -87.981 Base-Backbone interact. energy: 0.228 local terms energy: -163.425823 where: bonds (distance) C4'-P energy: -44.762 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -47.394 flat angles P-C4'-P energy: -31.280 tors. eta vs tors. theta energy: -9.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -231.196498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.196498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.196498 (E_RNA) where: Base-Base interactions energy: -84.669 where: short stacking energy: -61.634 Base-Backbone interact. energy: -1.066 local terms energy: -145.461595 where: bonds (distance) C4'-P energy: -45.874 bonds (distance) P-C4' energy: -49.266 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: 0.675 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: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -926.496569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.496569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.496569 (E_RNA) where: Base-Base interactions energy: -646.480 where: short stacking energy: -281.696 Base-Backbone interact. energy: -0.431 local terms energy: -279.585264 where: bonds (distance) C4'-P energy: -55.664 bonds (distance) P-C4' energy: -46.514 flat angles C4'-P-C4' energy: -56.695 flat angles P-C4'-P energy: -37.443 tors. eta vs tors. theta energy: -83.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -874.831330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.831330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.831330 (E_RNA) where: Base-Base interactions energy: -600.359 where: short stacking energy: -259.846 Base-Backbone interact. energy: -3.313 local terms energy: -271.159336 where: bonds (distance) C4'-P energy: -52.054 bonds (distance) P-C4' energy: -48.842 flat angles C4'-P-C4' energy: -57.139 flat angles P-C4'-P energy: -40.087 tors. eta vs tors. theta energy: -73.038 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: 3, replica: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -842.540120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.540120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.540120 (E_RNA) where: Base-Base interactions energy: -563.379 where: short stacking energy: -254.547 Base-Backbone interact. energy: -1.869 local terms energy: -277.291956 where: bonds (distance) C4'-P energy: -52.391 bonds (distance) P-C4' energy: -49.135 flat angles C4'-P-C4' energy: -61.390 flat angles P-C4'-P energy: -40.956 tors. eta vs tors. theta energy: -73.420 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: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -812.515474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.515474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.515474 (E_RNA) where: Base-Base interactions energy: -564.597 where: short stacking energy: -242.804 Base-Backbone interact. energy: -3.803 local terms energy: -244.115950 where: bonds (distance) C4'-P energy: -34.596 bonds (distance) P-C4' energy: -52.175 flat angles C4'-P-C4' energy: -53.880 flat angles P-C4'-P energy: -41.325 tors. eta vs tors. theta energy: -62.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -697.195614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.195614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.195614 (E_RNA) where: Base-Base interactions energy: -475.035 where: short stacking energy: -212.954 Base-Backbone interact. energy: -1.619 local terms energy: -220.542250 where: bonds (distance) C4'-P energy: -39.530 bonds (distance) P-C4' energy: -49.259 flat angles C4'-P-C4' energy: -43.929 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -59.879 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: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -651.032261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.032261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.032261 (E_RNA) where: Base-Base interactions energy: -426.469 where: short stacking energy: -204.405 Base-Backbone interact. energy: -0.666 local terms energy: -223.897121 where: bonds (distance) C4'-P energy: -40.102 bonds (distance) P-C4' energy: -52.455 flat angles C4'-P-C4' energy: -47.228 flat angles P-C4'-P energy: -31.025 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: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -456.505585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.505585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.505585 (E_RNA) where: Base-Base interactions energy: -289.131 where: short stacking energy: -142.886 Base-Backbone interact. energy: -1.277 local terms energy: -166.098123 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -43.053 flat angles C4'-P-C4' energy: -41.593 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -13.354 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: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -398.919870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.919870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.919870 (E_RNA) where: Base-Base interactions energy: -234.696 where: short stacking energy: -116.600 Base-Backbone interact. energy: -1.613 local terms energy: -162.611263 where: bonds (distance) C4'-P energy: -39.442 bonds (distance) P-C4' energy: -46.237 flat angles C4'-P-C4' energy: -42.074 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -8.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -325.953623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.953623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.953623 (E_RNA) where: Base-Base interactions energy: -152.869 where: short stacking energy: -107.279 Base-Backbone interact. energy: -0.737 local terms energy: -172.347276 where: bonds (distance) C4'-P energy: -44.343 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -44.401 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -25.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -220.992685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.992685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.992685 (E_RNA) where: Base-Base interactions energy: -75.090 where: short stacking energy: -67.354 Base-Backbone interact. energy: 2.177 local terms energy: -148.079025 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -1.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -934.216611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.216611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.216611 (E_RNA) where: Base-Base interactions energy: -639.364 where: short stacking energy: -283.935 Base-Backbone interact. energy: -1.493 local terms energy: -293.359811 where: bonds (distance) C4'-P energy: -50.021 bonds (distance) P-C4' energy: -48.801 flat angles C4'-P-C4' energy: -61.520 flat angles P-C4'-P energy: -47.099 tors. eta vs tors. theta energy: -85.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -873.947157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.947157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.947157 (E_RNA) where: Base-Base interactions energy: -601.495 where: short stacking energy: -265.654 Base-Backbone interact. energy: -2.133 local terms energy: -270.319591 where: bonds (distance) C4'-P energy: -44.028 bonds (distance) P-C4' energy: -50.696 flat angles C4'-P-C4' energy: -57.960 flat angles P-C4'-P energy: -47.770 tors. eta vs tors. theta energy: -69.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -866.890724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.890724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.890724 (E_RNA) where: Base-Base interactions energy: -601.197 where: short stacking energy: -261.583 Base-Backbone interact. energy: -0.976 local terms energy: -264.718219 where: bonds (distance) C4'-P energy: -50.168 bonds (distance) P-C4' energy: -44.106 flat angles C4'-P-C4' energy: -50.050 flat angles P-C4'-P energy: -39.819 tors. eta vs tors. theta energy: -80.576 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: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -804.290158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.290158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.290158 (E_RNA) where: Base-Base interactions energy: -545.592 where: short stacking energy: -242.071 Base-Backbone interact. energy: -0.599 local terms energy: -258.099790 where: bonds (distance) C4'-P energy: -44.356 bonds (distance) P-C4' energy: -46.863 flat angles C4'-P-C4' energy: -54.323 flat angles P-C4'-P energy: -40.219 tors. eta vs tors. theta energy: -72.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -696.057824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.057824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.057824 (E_RNA) where: Base-Base interactions energy: -461.526 where: short stacking energy: -218.006 Base-Backbone interact. energy: -1.497 local terms energy: -233.034243 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -51.049 flat angles C4'-P-C4' energy: -59.537 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -64.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -643.117146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.117146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.117146 (E_RNA) where: Base-Base interactions energy: -427.337 where: short stacking energy: -192.307 Base-Backbone interact. energy: -0.941 local terms energy: -214.839558 where: bonds (distance) C4'-P energy: -38.718 bonds (distance) P-C4' energy: -52.554 flat angles C4'-P-C4' energy: -51.747 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -41.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -428.567134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.567134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.567134 (E_RNA) where: Base-Base interactions energy: -252.963 where: short stacking energy: -103.051 Base-Backbone interact. energy: -3.413 local terms energy: -172.191477 where: bonds (distance) C4'-P energy: -42.800 bonds (distance) P-C4' energy: -42.028 flat angles C4'-P-C4' energy: -50.088 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -12.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -424.222248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.222248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.222248 (E_RNA) where: Base-Base interactions energy: -239.497 where: short stacking energy: -129.835 Base-Backbone interact. energy: -3.148 local terms energy: -181.577884 where: bonds (distance) C4'-P energy: -43.539 bonds (distance) P-C4' energy: -49.678 flat angles C4'-P-C4' energy: -45.011 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -13.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -345.844273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.844273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.844273 (E_RNA) where: Base-Base interactions energy: -178.247 where: short stacking energy: -81.217 Base-Backbone interact. energy: -1.167 local terms energy: -166.430841 where: bonds (distance) C4'-P energy: -47.090 bonds (distance) P-C4' energy: -42.151 flat angles C4'-P-C4' energy: -43.401 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -7.823 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: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -219.505443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.505443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.505443 (E_RNA) where: Base-Base interactions energy: -74.075 where: short stacking energy: -63.584 Base-Backbone interact. energy: 1.169 local terms energy: -146.599232 where: bonds (distance) C4'-P energy: -43.945 bonds (distance) P-C4' energy: -43.216 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: 0.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -932.687593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.687593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.687593 (E_RNA) where: Base-Base interactions energy: -646.136 where: short stacking energy: -281.573 Base-Backbone interact. energy: -0.118 local terms energy: -286.433022 where: bonds (distance) C4'-P energy: -50.968 bonds (distance) P-C4' energy: -51.289 flat angles C4'-P-C4' energy: -61.750 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -89.338 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: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -865.236558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.236558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.236558 (E_RNA) where: Base-Base interactions energy: -603.015 where: short stacking energy: -263.618 Base-Backbone interact. energy: -0.499 local terms energy: -261.722202 where: bonds (distance) C4'-P energy: -47.316 bonds (distance) P-C4' energy: -53.334 flat angles C4'-P-C4' energy: -54.275 flat angles P-C4'-P energy: -40.003 tors. eta vs tors. theta energy: -66.795 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: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -852.421320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.421320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.421320 (E_RNA) where: Base-Base interactions energy: -576.914 where: short stacking energy: -256.400 Base-Backbone interact. energy: -2.477 local terms energy: -273.030192 where: bonds (distance) C4'-P energy: -52.661 bonds (distance) P-C4' energy: -49.359 flat angles C4'-P-C4' energy: -57.787 flat angles P-C4'-P energy: -42.809 tors. eta vs tors. theta energy: -70.415 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: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -798.435265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.435265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.435265 (E_RNA) where: Base-Base interactions energy: -546.299 where: short stacking energy: -224.677 Base-Backbone interact. energy: 1.692 local terms energy: -253.828262 where: bonds (distance) C4'-P energy: -48.235 bonds (distance) P-C4' energy: -52.758 flat angles C4'-P-C4' energy: -60.677 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -58.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -674.412415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.412415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.412415 (E_RNA) where: Base-Base interactions energy: -421.098 where: short stacking energy: -199.424 Base-Backbone interact. energy: -0.736 local terms energy: -252.578625 where: bonds (distance) C4'-P energy: -52.465 bonds (distance) P-C4' energy: -58.178 flat angles C4'-P-C4' energy: -51.238 flat angles P-C4'-P energy: -39.278 tors. eta vs tors. theta energy: -51.419 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: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -650.843649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.843649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.843649 (E_RNA) where: Base-Base interactions energy: -419.434 where: short stacking energy: -193.703 Base-Backbone interact. energy: 2.345 local terms energy: -233.755141 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -43.075 flat angles C4'-P-C4' energy: -60.805 flat angles P-C4'-P energy: -33.575 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -415.355773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.355773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.355773 (E_RNA) where: Base-Base interactions energy: -236.662 where: short stacking energy: -122.460 Base-Backbone interact. energy: 2.482 local terms energy: -181.176648 where: bonds (distance) C4'-P energy: -47.726 bonds (distance) P-C4' energy: -50.920 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -32.111 tors. eta vs tors. theta energy: -8.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -381.461372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.461372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.461372 (E_RNA) where: Base-Base interactions energy: -216.041 where: short stacking energy: -115.773 Base-Backbone interact. energy: -1.080 local terms energy: -164.340969 where: bonds (distance) C4'-P energy: -52.114 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -38.497 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -5.592 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: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -350.336305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.336305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.336305 (E_RNA) where: Base-Base interactions energy: -189.835 where: short stacking energy: -102.637 Base-Backbone interact. energy: -0.393 local terms energy: -160.108580 where: bonds (distance) C4'-P energy: -38.179 bonds (distance) P-C4' energy: -45.836 flat angles C4'-P-C4' energy: -45.530 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -6.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -233.769622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.769622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.769622 (E_RNA) where: Base-Base interactions energy: -87.824 where: short stacking energy: -82.938 Base-Backbone interact. energy: -1.121 local terms energy: -144.824110 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -45.949 flat angles C4'-P-C4' energy: -36.487 flat angles P-C4'-P energy: -34.392 tors. eta vs tors. theta energy: 1.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -941.825938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.825938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.825938 (E_RNA) where: Base-Base interactions energy: -658.790 where: short stacking energy: -283.827 Base-Backbone interact. energy: -0.732 local terms energy: -282.304027 where: bonds (distance) C4'-P energy: -51.017 bonds (distance) P-C4' energy: -43.239 flat angles C4'-P-C4' energy: -52.896 flat angles P-C4'-P energy: -47.171 tors. eta vs tors. theta energy: -87.981 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: 2, replica: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -868.431477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.431477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.431477 (E_RNA) where: Base-Base interactions energy: -599.951 where: short stacking energy: -268.471 Base-Backbone interact. energy: -1.208 local terms energy: -267.272563 where: bonds (distance) C4'-P energy: -48.917 bonds (distance) P-C4' energy: -55.977 flat angles C4'-P-C4' energy: -56.776 flat angles P-C4'-P energy: -30.739 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: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -827.029367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.029367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.029367 (E_RNA) where: Base-Base interactions energy: -563.877 where: short stacking energy: -250.288 Base-Backbone interact. energy: -2.503 local terms energy: -260.649914 where: bonds (distance) C4'-P energy: -48.674 bonds (distance) P-C4' energy: -47.831 flat angles C4'-P-C4' energy: -52.912 flat angles P-C4'-P energy: -42.536 tors. eta vs tors. theta energy: -68.697 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: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -838.259571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.259571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.259571 (E_RNA) where: Base-Base interactions energy: -569.686 where: short stacking energy: -259.186 Base-Backbone interact. energy: -0.544 local terms energy: -268.029470 where: bonds (distance) C4'-P energy: -46.627 bonds (distance) P-C4' energy: -53.221 flat angles C4'-P-C4' energy: -48.490 flat angles P-C4'-P energy: -45.761 tors. eta vs tors. theta energy: -73.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -645.472038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.472038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.472038 (E_RNA) where: Base-Base interactions energy: -422.615 where: short stacking energy: -173.338 Base-Backbone interact. energy: -0.583 local terms energy: -222.274000 where: bonds (distance) C4'-P energy: -48.734 bonds (distance) P-C4' energy: -46.815 flat angles C4'-P-C4' energy: -51.835 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -42.875 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: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -654.362164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.362164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.362164 (E_RNA) where: Base-Base interactions energy: -423.013 where: short stacking energy: -178.841 Base-Backbone interact. energy: -0.962 local terms energy: -230.386688 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -51.192 flat angles C4'-P-C4' energy: -52.409 flat angles P-C4'-P energy: -41.459 tors. eta vs tors. theta energy: -38.526 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: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -457.028472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.028472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.028472 (E_RNA) where: Base-Base interactions energy: -263.323 where: short stacking energy: -142.665 Base-Backbone interact. energy: -0.070 local terms energy: -193.634895 where: bonds (distance) C4'-P energy: -44.306 bonds (distance) P-C4' energy: -52.914 flat angles C4'-P-C4' energy: -44.894 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -29.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -452.371037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.371037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.371037 (E_RNA) where: Base-Base interactions energy: -258.496 where: short stacking energy: -127.922 Base-Backbone interact. energy: -0.505 local terms energy: -193.369651 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -47.790 flat angles C4'-P-C4' energy: -44.330 flat angles P-C4'-P energy: -33.763 tors. eta vs tors. theta energy: -25.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -332.748260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.748260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.748260 (E_RNA) where: Base-Base interactions energy: -171.669 where: short stacking energy: -87.661 Base-Backbone interact. energy: 1.005 local terms energy: -162.084314 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -50.361 flat angles C4'-P-C4' energy: -52.382 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -0.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -237.647115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.647115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.647115 (E_RNA) where: Base-Base interactions energy: -97.708 where: short stacking energy: -60.259 Base-Backbone interact. energy: -0.327 local terms energy: -139.612084 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -39.889 flat angles C4'-P-C4' energy: -47.658 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: 8.668 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: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -928.867509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.867509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.867509 (E_RNA) where: Base-Base interactions energy: -637.831 where: short stacking energy: -281.704 Base-Backbone interact. energy: -0.444 local terms energy: -290.592237 where: bonds (distance) C4'-P energy: -48.673 bonds (distance) P-C4' energy: -51.937 flat angles C4'-P-C4' energy: -58.429 flat angles P-C4'-P energy: -46.191 tors. eta vs tors. theta energy: -85.362 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: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -849.408606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.408606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.408606 (E_RNA) where: Base-Base interactions energy: -581.500 where: short stacking energy: -254.185 Base-Backbone interact. energy: -0.392 local terms energy: -267.516081 where: bonds (distance) C4'-P energy: -52.651 bonds (distance) P-C4' energy: -45.720 flat angles C4'-P-C4' energy: -59.118 flat angles P-C4'-P energy: -42.269 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: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -851.994736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.994736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.994736 (E_RNA) where: Base-Base interactions energy: -601.645 where: short stacking energy: -255.349 Base-Backbone interact. energy: -1.402 local terms energy: -248.948018 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -53.041 flat angles C4'-P-C4' energy: -50.394 flat angles P-C4'-P energy: -38.607 tors. eta vs tors. theta energy: -71.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -824.865137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.865137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.865137 (E_RNA) where: Base-Base interactions energy: -574.094 where: short stacking energy: -233.553 Base-Backbone interact. energy: -0.244 local terms energy: -250.527436 where: bonds (distance) C4'-P energy: -48.927 bonds (distance) P-C4' energy: -45.586 flat angles C4'-P-C4' energy: -56.550 flat angles P-C4'-P energy: -33.622 tors. eta vs tors. theta energy: -65.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -666.926260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.926260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.926260 (E_RNA) where: Base-Base interactions energy: -441.776 where: short stacking energy: -195.823 Base-Backbone interact. energy: -0.601 local terms energy: -224.549009 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -45.699 flat angles C4'-P-C4' energy: -48.269 flat angles P-C4'-P energy: -35.864 tors. eta vs tors. theta energy: -55.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -622.006500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.006500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.006500 (E_RNA) where: Base-Base interactions energy: -425.822 where: short stacking energy: -180.453 Base-Backbone interact. energy: 2.082 local terms energy: -198.266069 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -38.367 flat angles C4'-P-C4' energy: -50.043 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -46.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -453.022795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.022795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.022795 (E_RNA) where: Base-Base interactions energy: -259.165 where: short stacking energy: -127.607 Base-Backbone interact. energy: 2.421 local terms energy: -196.278770 where: bonds (distance) C4'-P energy: -44.968 bonds (distance) P-C4' energy: -46.849 flat angles C4'-P-C4' energy: -55.041 flat angles P-C4'-P energy: -34.034 tors. eta vs tors. theta energy: -15.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -415.666836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.666836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.666836 (E_RNA) where: Base-Base interactions energy: -229.316 where: short stacking energy: -132.308 Base-Backbone interact. energy: 0.662 local terms energy: -187.013004 where: bonds (distance) C4'-P energy: -48.974 bonds (distance) P-C4' energy: -47.605 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -20.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -315.779162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.779162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.779162 (E_RNA) where: Base-Base interactions energy: -169.107 where: short stacking energy: -95.103 Base-Backbone interact. energy: 3.665 local terms energy: -150.337106 where: bonds (distance) C4'-P energy: -33.598 bonds (distance) P-C4' energy: -53.286 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -3.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -240.480030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.480030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.480030 (E_RNA) where: Base-Base interactions energy: -97.151 where: short stacking energy: -69.377 Base-Backbone interact. energy: -0.672 local terms energy: -142.656310 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -48.495 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -2.651 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: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -928.920020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.920020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.920020 (E_RNA) where: Base-Base interactions energy: -639.859 where: short stacking energy: -283.183 Base-Backbone interact. energy: -1.869 local terms energy: -287.191364 where: bonds (distance) C4'-P energy: -46.551 bonds (distance) P-C4' energy: -55.866 flat angles C4'-P-C4' energy: -61.207 flat angles P-C4'-P energy: -35.296 tors. eta vs tors. theta energy: -88.270 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: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -852.767573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.767573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.767573 (E_RNA) where: Base-Base interactions energy: -575.706 where: short stacking energy: -249.612 Base-Backbone interact. energy: -0.890 local terms energy: -276.171918 where: bonds (distance) C4'-P energy: -54.095 bonds (distance) P-C4' energy: -47.490 flat angles C4'-P-C4' energy: -56.146 flat angles P-C4'-P energy: -46.996 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: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -838.518017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.518017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.518017 (E_RNA) where: Base-Base interactions energy: -579.884 where: short stacking energy: -246.886 Base-Backbone interact. energy: -2.435 local terms energy: -256.199196 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -55.696 flat angles C4'-P-C4' energy: -48.542 flat angles P-C4'-P energy: -38.758 tors. eta vs tors. theta energy: -67.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -819.698862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.698862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.698862 (E_RNA) where: Base-Base interactions energy: -558.787 where: short stacking energy: -244.444 Base-Backbone interact. energy: -1.146 local terms energy: -259.765191 where: bonds (distance) C4'-P energy: -44.065 bonds (distance) P-C4' energy: -53.180 flat angles C4'-P-C4' energy: -55.248 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -78.136 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: 152 Temperature: 1.100000 Total energy: -635.760057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.760057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.760057 (E_RNA) where: Base-Base interactions energy: -418.346 where: short stacking energy: -199.172 Base-Backbone interact. energy: -0.920 local terms energy: -216.493215 where: bonds (distance) C4'-P energy: -51.392 bonds (distance) P-C4' energy: -34.405 flat angles C4'-P-C4' energy: -50.080 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -692.673142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.673142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.673142 (E_RNA) where: Base-Base interactions energy: -463.229 where: short stacking energy: -216.415 Base-Backbone interact. energy: -0.699 local terms energy: -228.745082 where: bonds (distance) C4'-P energy: -40.849 bonds (distance) P-C4' energy: -52.467 flat angles C4'-P-C4' energy: -43.975 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -57.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -445.297310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.297310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.297310 (E_RNA) where: Base-Base interactions energy: -259.574 where: short stacking energy: -128.463 Base-Backbone interact. energy: 0.411 local terms energy: -186.134339 where: bonds (distance) C4'-P energy: -46.715 bonds (distance) P-C4' energy: -52.118 flat angles C4'-P-C4' energy: -49.120 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -17.550 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: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -404.464870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.464870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.464870 (E_RNA) where: Base-Base interactions energy: -233.220 where: short stacking energy: -115.076 Base-Backbone interact. energy: 0.279 local terms energy: -171.523731 where: bonds (distance) C4'-P energy: -47.611 bonds (distance) P-C4' energy: -40.589 flat angles C4'-P-C4' energy: -49.528 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -14.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -306.346019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.346019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.346019 (E_RNA) where: Base-Base interactions energy: -133.031 where: short stacking energy: -80.653 Base-Backbone interact. energy: -0.614 local terms energy: -172.701129 where: bonds (distance) C4'-P energy: -36.467 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -16.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -305.052774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.052774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.052774 (E_RNA) where: Base-Base interactions energy: -166.381 where: short stacking energy: -83.014 Base-Backbone interact. energy: -2.336 local terms energy: -136.336100 where: bonds (distance) C4'-P energy: -35.486 bonds (distance) P-C4' energy: -48.261 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: 1.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -939.705727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.705727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.705727 (E_RNA) where: Base-Base interactions energy: -644.793 where: short stacking energy: -288.509 Base-Backbone interact. energy: -0.881 local terms energy: -294.032023 where: bonds (distance) C4'-P energy: -48.898 bonds (distance) P-C4' energy: -51.329 flat angles C4'-P-C4' energy: -60.901 flat angles P-C4'-P energy: -43.849 tors. eta vs tors. theta energy: -89.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -880.230937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.230937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.230937 (E_RNA) where: Base-Base interactions energy: -597.725 where: short stacking energy: -266.449 Base-Backbone interact. energy: -0.931 local terms energy: -281.574819 where: bonds (distance) C4'-P energy: -54.102 bonds (distance) P-C4' energy: -54.715 flat angles C4'-P-C4' energy: -55.311 flat angles P-C4'-P energy: -39.535 tors. eta vs tors. theta energy: -77.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -838.855052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.855052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.855052 (E_RNA) where: Base-Base interactions energy: -591.523 where: short stacking energy: -243.099 Base-Backbone interact. energy: -0.328 local terms energy: -247.004817 where: bonds (distance) C4'-P energy: -46.309 bonds (distance) P-C4' energy: -52.063 flat angles C4'-P-C4' energy: -49.259 flat angles P-C4'-P energy: -32.044 tors. eta vs tors. theta energy: -67.330 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: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -833.238855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.238855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.238855 (E_RNA) where: Base-Base interactions energy: -569.785 where: short stacking energy: -259.510 Base-Backbone interact. energy: -0.862 local terms energy: -262.591215 where: bonds (distance) C4'-P energy: -45.532 bonds (distance) P-C4' energy: -50.717 flat angles C4'-P-C4' energy: -55.210 flat angles P-C4'-P energy: -35.451 tors. eta vs tors. theta energy: -75.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -628.802674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.802674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.802674 (E_RNA) where: Base-Base interactions energy: -405.610 where: short stacking energy: -189.683 Base-Backbone interact. energy: 3.628 local terms energy: -226.821056 where: bonds (distance) C4'-P energy: -45.030 bonds (distance) P-C4' energy: -46.814 flat angles C4'-P-C4' energy: -52.482 flat angles P-C4'-P energy: -32.715 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -691.189038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.189038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.189038 (E_RNA) where: Base-Base interactions energy: -463.838 where: short stacking energy: -209.026 Base-Backbone interact. energy: -0.242 local terms energy: -227.108609 where: bonds (distance) C4'-P energy: -44.591 bonds (distance) P-C4' energy: -49.033 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -41.634 tors. eta vs tors. theta energy: -55.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -509.768950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.768950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.768950 (E_RNA) where: Base-Base interactions energy: -328.823 where: short stacking energy: -162.451 Base-Backbone interact. energy: -0.925 local terms energy: -180.020606 where: bonds (distance) C4'-P energy: -41.208 bonds (distance) P-C4' energy: -49.141 flat angles C4'-P-C4' energy: -38.287 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -27.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -424.578339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.578339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.578339 (E_RNA) where: Base-Base interactions energy: -270.437 where: short stacking energy: -117.444 Base-Backbone interact. energy: 0.308 local terms energy: -154.449521 where: bonds (distance) C4'-P energy: -46.821 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -51.929 flat angles P-C4'-P energy: -6.243 tors. eta vs tors. theta energy: -7.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -303.802258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.802258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.802258 (E_RNA) where: Base-Base interactions energy: -146.030 where: short stacking energy: -89.542 Base-Backbone interact. energy: -0.127 local terms energy: -157.645188 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -39.378 flat angles C4'-P-C4' energy: -37.170 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -6.823 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: 153 Temperature: 1.350000 Total energy: -284.243798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.243798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.243798 (E_RNA) where: Base-Base interactions energy: -123.391 where: short stacking energy: -61.358 Base-Backbone interact. energy: -2.156 local terms energy: -158.696441 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -54.159 flat angles C4'-P-C4' energy: -36.771 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -3.732 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: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -929.915573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.915573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.915573 (E_RNA) where: Base-Base interactions energy: -640.617 where: short stacking energy: -283.181 Base-Backbone interact. energy: -1.663 local terms energy: -287.634869 where: bonds (distance) C4'-P energy: -51.429 bonds (distance) P-C4' energy: -51.448 flat angles C4'-P-C4' energy: -63.780 flat angles P-C4'-P energy: -36.127 tors. eta vs tors. theta energy: -84.850 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: 154 Temperature: 0.950000 Total energy: -841.364967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.364967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.364967 (E_RNA) where: Base-Base interactions energy: -565.258 where: short stacking energy: -256.056 Base-Backbone interact. energy: -1.628 local terms energy: -274.478743 where: bonds (distance) C4'-P energy: -49.023 bonds (distance) P-C4' energy: -48.608 flat angles C4'-P-C4' energy: -60.998 flat angles P-C4'-P energy: -40.560 tors. eta vs tors. theta energy: -75.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -827.896672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.896672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.896672 (E_RNA) where: Base-Base interactions energy: -550.292 where: short stacking energy: -238.249 Base-Backbone interact. energy: -0.700 local terms energy: -276.904164 where: bonds (distance) C4'-P energy: -49.315 bonds (distance) P-C4' energy: -62.197 flat angles C4'-P-C4' energy: -57.496 flat angles P-C4'-P energy: -38.832 tors. eta vs tors. theta energy: -69.064 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: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -800.136655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.136655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.136655 (E_RNA) where: Base-Base interactions energy: -563.063 where: short stacking energy: -231.130 Base-Backbone interact. energy: -0.765 local terms energy: -236.309170 where: bonds (distance) C4'-P energy: -43.104 bonds (distance) P-C4' energy: -46.848 flat angles C4'-P-C4' energy: -54.326 flat angles P-C4'-P energy: -34.880 tors. eta vs tors. theta energy: -57.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -683.338539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.338539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.338539 (E_RNA) where: Base-Base interactions energy: -442.485 where: short stacking energy: -198.366 Base-Backbone interact. energy: -0.641 local terms energy: -240.211682 where: bonds (distance) C4'-P energy: -48.202 bonds (distance) P-C4' energy: -50.443 flat angles C4'-P-C4' energy: -54.691 flat angles P-C4'-P energy: -35.637 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -625.817501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.817501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.817501 (E_RNA) where: Base-Base interactions energy: -427.184 where: short stacking energy: -177.234 Base-Backbone interact. energy: -0.122 local terms energy: -198.511719 where: bonds (distance) C4'-P energy: -43.618 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -53.461 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -31.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -529.270828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.270828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.270828 (E_RNA) where: Base-Base interactions energy: -338.758 where: short stacking energy: -139.869 Base-Backbone interact. energy: -1.809 local terms energy: -188.703965 where: bonds (distance) C4'-P energy: -46.438 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -50.577 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -29.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -417.855833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.855833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.855833 (E_RNA) where: Base-Base interactions energy: -242.414 where: short stacking energy: -133.592 Base-Backbone interact. energy: 0.424 local terms energy: -175.865568 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -48.170 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -34.273 tors. eta vs tors. theta energy: -20.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -309.448433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.448433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.448433 (E_RNA) where: Base-Base interactions energy: -155.541 where: short stacking energy: -99.806 Base-Backbone interact. energy: -1.740 local terms energy: -152.167389 where: bonds (distance) C4'-P energy: -49.111 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -39.659 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -3.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -289.661244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.661244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.661244 (E_RNA) where: Base-Base interactions energy: -133.275 where: short stacking energy: -88.560 Base-Backbone interact. energy: 1.778 local terms energy: -158.164266 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -52.845 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -4.817 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: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -928.599815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.599815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.599815 (E_RNA) where: Base-Base interactions energy: -643.105 where: short stacking energy: -283.296 Base-Backbone interact. energy: -0.045 local terms energy: -285.449183 where: bonds (distance) C4'-P energy: -53.059 bonds (distance) P-C4' energy: -48.815 flat angles C4'-P-C4' energy: -63.568 flat angles P-C4'-P energy: -34.267 tors. eta vs tors. theta energy: -85.740 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: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -865.474320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.474320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.474320 (E_RNA) where: Base-Base interactions energy: -597.047 where: short stacking energy: -272.778 Base-Backbone interact. energy: -1.864 local terms energy: -266.563265 where: bonds (distance) C4'-P energy: -48.299 bonds (distance) P-C4' energy: -47.716 flat angles C4'-P-C4' energy: -55.331 flat angles P-C4'-P energy: -43.984 tors. eta vs tors. theta energy: -71.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -857.946333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.946333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.946333 (E_RNA) where: Base-Base interactions energy: -611.809 where: short stacking energy: -263.181 Base-Backbone interact. energy: -0.385 local terms energy: -245.751718 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -50.090 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -71.974 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: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -836.446649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.446649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.446649 (E_RNA) where: Base-Base interactions energy: -576.512 where: short stacking energy: -236.805 Base-Backbone interact. energy: -1.032 local terms energy: -258.902481 where: bonds (distance) C4'-P energy: -48.960 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -59.404 flat angles P-C4'-P energy: -32.585 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: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -682.552940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.552940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.552940 (E_RNA) where: Base-Base interactions energy: -474.863 where: short stacking energy: -208.932 Base-Backbone interact. energy: 0.290 local terms energy: -207.979530 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -37.938 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -34.899 tors. eta vs tors. theta energy: -45.485 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: 155 Temperature: 1.150000 Total energy: -623.304971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.304971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.304971 (E_RNA) where: Base-Base interactions energy: -411.634 where: short stacking energy: -174.000 Base-Backbone interact. energy: -1.093 local terms energy: -210.577813 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -49.027 flat angles C4'-P-C4' energy: -54.863 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -36.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -500.773113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.773113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.773113 (E_RNA) where: Base-Base interactions energy: -325.886 where: short stacking energy: -158.886 Base-Backbone interact. energy: 1.496 local terms energy: -176.383569 where: bonds (distance) C4'-P energy: -49.908 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -37.180 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -34.094 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: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -416.475285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.475285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.475285 (E_RNA) where: Base-Base interactions energy: -236.908 where: short stacking energy: -130.864 Base-Backbone interact. energy: -0.406 local terms energy: -179.161630 where: bonds (distance) C4'-P energy: -43.530 bonds (distance) P-C4' energy: -47.374 flat angles C4'-P-C4' energy: -45.785 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -26.158 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: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -302.656594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.656594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.656594 (E_RNA) where: Base-Base interactions energy: -159.249 where: short stacking energy: -76.578 Base-Backbone interact. energy: 1.976 local terms energy: -145.384050 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -45.631 flat angles C4'-P-C4' energy: -42.022 flat angles P-C4'-P energy: -8.446 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: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -239.625542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.625542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.625542 (E_RNA) where: Base-Base interactions energy: -104.327 where: short stacking energy: -92.277 Base-Backbone interact. energy: 1.506 local terms energy: -136.804301 where: bonds (distance) C4'-P energy: -47.228 bonds (distance) P-C4' energy: -40.326 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -0.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -925.188154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.188154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.188154 (E_RNA) where: Base-Base interactions energy: -630.802 where: short stacking energy: -291.848 Base-Backbone interact. energy: -0.582 local terms energy: -293.803450 where: bonds (distance) C4'-P energy: -57.277 bonds (distance) P-C4' energy: -52.674 flat angles C4'-P-C4' energy: -57.271 flat angles P-C4'-P energy: -36.146 tors. eta vs tors. theta energy: -90.435 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: 156 Temperature: 0.950000 Total energy: -873.269912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.269912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.269912 (E_RNA) where: Base-Base interactions energy: -607.258 where: short stacking energy: -262.866 Base-Backbone interact. energy: -1.068 local terms energy: -264.944462 where: bonds (distance) C4'-P energy: -42.641 bonds (distance) P-C4' energy: -49.113 flat angles C4'-P-C4' energy: -55.278 flat angles P-C4'-P energy: -40.020 tors. eta vs tors. theta energy: -77.892 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: 156 Temperature: 1.000000 Total energy: -852.409139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.409139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.409139 (E_RNA) where: Base-Base interactions energy: -593.881 where: short stacking energy: -248.139 Base-Backbone interact. energy: -0.227 local terms energy: -258.301382 where: bonds (distance) C4'-P energy: -43.822 bonds (distance) P-C4' energy: -50.298 flat angles C4'-P-C4' energy: -53.218 flat angles P-C4'-P energy: -38.087 tors. eta vs tors. theta energy: -72.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -820.400411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.400411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.400411 (E_RNA) where: Base-Base interactions energy: -566.203 where: short stacking energy: -263.296 Base-Backbone interact. energy: -0.535 local terms energy: -253.662087 where: bonds (distance) C4'-P energy: -46.389 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -58.559 flat angles P-C4'-P energy: -32.406 tors. eta vs tors. theta energy: -72.082 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: 5, replica: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -689.226931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.226931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.226931 (E_RNA) where: Base-Base interactions energy: -453.507 where: short stacking energy: -204.842 Base-Backbone interact. energy: -0.768 local terms energy: -234.951821 where: bonds (distance) C4'-P energy: -48.717 bonds (distance) P-C4' energy: -52.571 flat angles C4'-P-C4' energy: -45.575 flat angles P-C4'-P energy: -35.667 tors. eta vs tors. theta energy: -52.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -619.000332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.000332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.000332 (E_RNA) where: Base-Base interactions energy: -415.765 where: short stacking energy: -201.184 Base-Backbone interact. energy: -0.806 local terms energy: -202.429822 where: bonds (distance) C4'-P energy: -42.563 bonds (distance) P-C4' energy: -42.484 flat angles C4'-P-C4' energy: -52.929 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -38.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -499.557168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.557168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.557168 (E_RNA) where: Base-Base interactions energy: -312.649 where: short stacking energy: -160.342 Base-Backbone interact. energy: 0.489 local terms energy: -187.397456 where: bonds (distance) C4'-P energy: -50.822 bonds (distance) P-C4' energy: -39.294 flat angles C4'-P-C4' energy: -47.055 flat angles P-C4'-P energy: -22.453 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: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -420.207312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.207312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.207312 (E_RNA) where: Base-Base interactions energy: -239.248 where: short stacking energy: -120.886 Base-Backbone interact. energy: -0.294 local terms energy: -180.665354 where: bonds (distance) C4'-P energy: -39.950 bonds (distance) P-C4' energy: -49.411 flat angles C4'-P-C4' energy: -45.985 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -19.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -384.075649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.075649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.075649 (E_RNA) where: Base-Base interactions energy: -213.626 where: short stacking energy: -117.504 Base-Backbone interact. energy: 1.164 local terms energy: -171.614533 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -44.889 flat angles C4'-P-C4' energy: -48.460 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -12.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -217.548347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.548347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.548347 (E_RNA) where: Base-Base interactions energy: -72.728 where: short stacking energy: -66.777 Base-Backbone interact. energy: -1.703 local terms energy: -143.116482 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -47.729 flat angles C4'-P-C4' energy: -43.448 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: 1.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -925.803647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.803647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.803647 (E_RNA) where: Base-Base interactions energy: -644.113 where: short stacking energy: -294.865 Base-Backbone interact. energy: -0.091 local terms energy: -281.599579 where: bonds (distance) C4'-P energy: -45.313 bonds (distance) P-C4' energy: -49.436 flat angles C4'-P-C4' energy: -59.804 flat angles P-C4'-P energy: -39.983 tors. eta vs tors. theta energy: -87.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -864.553263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.553263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.553263 (E_RNA) where: Base-Base interactions energy: -620.120 where: short stacking energy: -255.635 Base-Backbone interact. energy: -2.373 local terms energy: -242.060459 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -35.879 flat angles C4'-P-C4' energy: -55.517 flat angles P-C4'-P energy: -36.084 tors. eta vs tors. theta energy: -70.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -860.016132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.016132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.016132 (E_RNA) where: Base-Base interactions energy: -608.429 where: short stacking energy: -259.272 Base-Backbone interact. energy: -1.884 local terms energy: -249.703718 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -47.335 flat angles C4'-P-C4' energy: -47.352 flat angles P-C4'-P energy: -41.390 tors. eta vs tors. theta energy: -67.439 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: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -798.456416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.456416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.456416 (E_RNA) where: Base-Base interactions energy: -540.879 where: short stacking energy: -234.327 Base-Backbone interact. energy: -1.039 local terms energy: -256.538535 where: bonds (distance) C4'-P energy: -47.658 bonds (distance) P-C4' energy: -52.283 flat angles C4'-P-C4' energy: -61.191 flat angles P-C4'-P energy: -37.506 tors. eta vs tors. theta energy: -57.901 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: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -659.459942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.459942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.459942 (E_RNA) where: Base-Base interactions energy: -430.635 where: short stacking energy: -198.088 Base-Backbone interact. energy: -1.484 local terms energy: -227.341534 where: bonds (distance) C4'-P energy: -47.046 bonds (distance) P-C4' energy: -47.204 flat angles C4'-P-C4' energy: -50.308 flat angles P-C4'-P energy: -31.197 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -650.565745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.565745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.565745 (E_RNA) where: Base-Base interactions energy: -428.936 where: short stacking energy: -190.623 Base-Backbone interact. energy: -0.610 local terms energy: -221.019945 where: bonds (distance) C4'-P energy: -49.328 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -55.107 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -46.086 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: 157 Temperature: 1.200000 Total energy: -515.627530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.627530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.627530 (E_RNA) where: Base-Base interactions energy: -305.441 where: short stacking energy: -152.245 Base-Backbone interact. energy: 0.059 local terms energy: -210.245300 where: bonds (distance) C4'-P energy: -49.242 bonds (distance) P-C4' energy: -54.498 flat angles C4'-P-C4' energy: -49.337 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -25.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -403.559056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.559056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.559056 (E_RNA) where: Base-Base interactions energy: -213.639 where: short stacking energy: -109.893 Base-Backbone interact. energy: 0.067 local terms energy: -189.986547 where: bonds (distance) C4'-P energy: -48.253 bonds (distance) P-C4' energy: -46.356 flat angles C4'-P-C4' energy: -47.495 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -17.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -377.773990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.773990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.773990 (E_RNA) where: Base-Base interactions energy: -215.232 where: short stacking energy: -114.834 Base-Backbone interact. energy: -0.102 local terms energy: -162.440387 where: bonds (distance) C4'-P energy: -44.933 bonds (distance) P-C4' energy: -47.972 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -15.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -225.216257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.216257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.216257 (E_RNA) where: Base-Base interactions energy: -66.168 where: short stacking energy: -56.890 Base-Backbone interact. energy: 3.217 local terms energy: -162.264950 where: bonds (distance) C4'-P energy: -48.943 bonds (distance) P-C4' energy: -50.669 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -34.211 tors. eta vs tors. theta energy: 6.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -925.956180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.956180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.956180 (E_RNA) where: Base-Base interactions energy: -621.982 where: short stacking energy: -285.003 Base-Backbone interact. energy: -0.625 local terms energy: -303.349979 where: bonds (distance) C4'-P energy: -58.319 bonds (distance) P-C4' energy: -52.466 flat angles C4'-P-C4' energy: -59.866 flat angles P-C4'-P energy: -40.432 tors. eta vs tors. theta energy: -92.268 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: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -880.945324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.945324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.945324 (E_RNA) where: Base-Base interactions energy: -615.477 where: short stacking energy: -257.154 Base-Backbone interact. energy: -1.183 local terms energy: -264.285281 where: bonds (distance) C4'-P energy: -53.174 bonds (distance) P-C4' energy: -51.667 flat angles C4'-P-C4' energy: -53.941 flat angles P-C4'-P energy: -35.708 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: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -843.179055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.179055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.179055 (E_RNA) where: Base-Base interactions energy: -579.637 where: short stacking energy: -248.721 Base-Backbone interact. energy: -2.669 local terms energy: -260.872950 where: bonds (distance) C4'-P energy: -41.194 bonds (distance) P-C4' energy: -46.312 flat angles C4'-P-C4' energy: -57.352 flat angles P-C4'-P energy: -47.724 tors. eta vs tors. theta energy: -68.290 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: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -772.518730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.518730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.518730 (E_RNA) where: Base-Base interactions energy: -524.965 where: short stacking energy: -249.361 Base-Backbone interact. energy: -1.259 local terms energy: -246.294570 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -53.403 flat angles P-C4'-P energy: -38.268 tors. eta vs tors. theta energy: -63.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -674.040598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.040598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.040598 (E_RNA) where: Base-Base interactions energy: -447.147 where: short stacking energy: -201.617 Base-Backbone interact. energy: -2.077 local terms energy: -224.816780 where: bonds (distance) C4'-P energy: -45.962 bonds (distance) P-C4' energy: -49.374 flat angles C4'-P-C4' energy: -49.614 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -656.050969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.050969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.050969 (E_RNA) where: Base-Base interactions energy: -428.292 where: short stacking energy: -198.354 Base-Backbone interact. energy: -1.932 local terms energy: -225.826972 where: bonds (distance) C4'-P energy: -40.136 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -44.079 flat angles P-C4'-P energy: -40.398 tors. eta vs tors. theta energy: -57.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -533.720975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.720975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.720975 (E_RNA) where: Base-Base interactions energy: -324.184 where: short stacking energy: -144.690 Base-Backbone interact. energy: -1.615 local terms energy: -207.921881 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -47.111 flat angles C4'-P-C4' energy: -57.626 flat angles P-C4'-P energy: -39.158 tors. eta vs tors. theta energy: -32.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -406.163364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.163364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.163364 (E_RNA) where: Base-Base interactions energy: -243.412 where: short stacking energy: -124.692 Base-Backbone interact. energy: -0.261 local terms energy: -162.490069 where: bonds (distance) C4'-P energy: -50.482 bonds (distance) P-C4' energy: -46.607 flat angles C4'-P-C4' energy: -39.519 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -0.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -389.759745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.759745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.759745 (E_RNA) where: Base-Base interactions energy: -208.387 where: short stacking energy: -116.894 Base-Backbone interact. energy: 0.957 local terms energy: -182.329560 where: bonds (distance) C4'-P energy: -48.012 bonds (distance) P-C4' energy: -52.907 flat angles C4'-P-C4' energy: -45.800 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -6.903 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: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -230.438383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.438383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.438383 (E_RNA) where: Base-Base interactions energy: -70.195 where: short stacking energy: -65.976 Base-Backbone interact. energy: -0.528 local terms energy: -159.715210 where: bonds (distance) C4'-P energy: -36.112 bonds (distance) P-C4' energy: -52.147 flat angles C4'-P-C4' energy: -42.089 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -11.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -945.676570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.676570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.676570 (E_RNA) where: Base-Base interactions energy: -654.935 where: short stacking energy: -284.190 Base-Backbone interact. energy: -0.988 local terms energy: -289.753773 where: bonds (distance) C4'-P energy: -48.423 bonds (distance) P-C4' energy: -45.887 flat angles C4'-P-C4' energy: -61.937 flat angles P-C4'-P energy: -42.457 tors. eta vs tors. theta energy: -91.049 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: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -879.586504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.586504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.586504 (E_RNA) where: Base-Base interactions energy: -600.198 where: short stacking energy: -257.127 Base-Backbone interact. energy: -1.213 local terms energy: -278.175317 where: bonds (distance) C4'-P energy: -50.136 bonds (distance) P-C4' energy: -54.400 flat angles C4'-P-C4' energy: -60.553 flat angles P-C4'-P energy: -41.918 tors. eta vs tors. theta energy: -71.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -819.988570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.988570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.988570 (E_RNA) where: Base-Base interactions energy: -561.823 where: short stacking energy: -245.931 Base-Backbone interact. energy: -1.288 local terms energy: -256.877604 where: bonds (distance) C4'-P energy: -46.551 bonds (distance) P-C4' energy: -54.146 flat angles C4'-P-C4' energy: -55.479 flat angles P-C4'-P energy: -36.509 tors. eta vs tors. theta energy: -64.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -791.687301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.687301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.687301 (E_RNA) where: Base-Base interactions energy: -543.668 where: short stacking energy: -215.287 Base-Backbone interact. energy: 4.501 local terms energy: -252.520225 where: bonds (distance) C4'-P energy: -51.651 bonds (distance) P-C4' energy: -51.207 flat angles C4'-P-C4' energy: -55.968 flat angles P-C4'-P energy: -33.559 tors. eta vs tors. theta energy: -60.136 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: 159 Temperature: 1.100000 Total energy: -659.594856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.594856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.594856 (E_RNA) where: Base-Base interactions energy: -427.068 where: short stacking energy: -193.167 Base-Backbone interact. energy: -0.218 local terms energy: -232.309045 where: bonds (distance) C4'-P energy: -50.365 bonds (distance) P-C4' energy: -47.331 flat angles C4'-P-C4' energy: -48.833 flat angles P-C4'-P energy: -34.273 tors. eta vs tors. theta energy: -51.508 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: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -649.607653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.607653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.607653 (E_RNA) where: Base-Base interactions energy: -437.267 where: short stacking energy: -195.575 Base-Backbone interact. energy: -0.660 local terms energy: -211.680160 where: bonds (distance) C4'-P energy: -46.555 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -52.905 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -43.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -519.394321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.394321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.394321 (E_RNA) where: Base-Base interactions energy: -329.936 where: short stacking energy: -167.658 Base-Backbone interact. energy: -0.382 local terms energy: -189.076371 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -45.098 flat angles C4'-P-C4' energy: -45.480 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -34.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -440.578728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.578728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.578728 (E_RNA) where: Base-Base interactions energy: -260.003 where: short stacking energy: -129.976 Base-Backbone interact. energy: -3.242 local terms energy: -177.333748 where: bonds (distance) C4'-P energy: -49.681 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -51.246 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -19.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -389.688975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.688975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.688975 (E_RNA) where: Base-Base interactions energy: -207.655 where: short stacking energy: -98.569 Base-Backbone interact. energy: -0.975 local terms energy: -181.058999 where: bonds (distance) C4'-P energy: -47.987 bonds (distance) P-C4' energy: -45.751 flat angles C4'-P-C4' energy: -43.226 flat angles P-C4'-P energy: -30.659 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: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -251.901760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.901760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.901760 (E_RNA) where: Base-Base interactions energy: -138.358 where: short stacking energy: -82.530 Base-Backbone interact. energy: 0.673 local terms energy: -114.216681 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -36.305 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: 6.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -943.782168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.782168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.782168 (E_RNA) where: Base-Base interactions energy: -649.189 where: short stacking energy: -294.486 Base-Backbone interact. energy: -0.575 local terms energy: -294.018145 where: bonds (distance) C4'-P energy: -49.141 bonds (distance) P-C4' energy: -57.978 flat angles C4'-P-C4' energy: -57.710 flat angles P-C4'-P energy: -44.605 tors. eta vs tors. theta energy: -84.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -890.434126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.434126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.434126 (E_RNA) where: Base-Base interactions energy: -627.052 where: short stacking energy: -254.277 Base-Backbone interact. energy: -0.030 local terms energy: -263.351668 where: bonds (distance) C4'-P energy: -50.217 bonds (distance) P-C4' energy: -45.513 flat angles C4'-P-C4' energy: -55.141 flat angles P-C4'-P energy: -39.507 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: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -827.722640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.722640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.722640 (E_RNA) where: Base-Base interactions energy: -558.885 where: short stacking energy: -227.246 Base-Backbone interact. energy: -0.796 local terms energy: -268.040907 where: bonds (distance) C4'-P energy: -53.645 bonds (distance) P-C4' energy: -54.336 flat angles C4'-P-C4' energy: -49.292 flat angles P-C4'-P energy: -39.770 tors. eta vs tors. theta energy: -70.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -793.908299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.908299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.908299 (E_RNA) where: Base-Base interactions energy: -536.991 where: short stacking energy: -233.803 Base-Backbone interact. energy: -1.044 local terms energy: -255.873337 where: bonds (distance) C4'-P energy: -42.576 bonds (distance) P-C4' energy: -47.681 flat angles C4'-P-C4' energy: -58.581 flat angles P-C4'-P energy: -34.818 tors. eta vs tors. theta energy: -72.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -675.228442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.228442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.228442 (E_RNA) where: Base-Base interactions energy: -450.911 where: short stacking energy: -208.596 Base-Backbone interact. energy: -1.043 local terms energy: -223.273569 where: bonds (distance) C4'-P energy: -48.495 bonds (distance) P-C4' energy: -54.304 flat angles C4'-P-C4' energy: -40.315 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -52.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -655.788630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.788630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.788630 (E_RNA) where: Base-Base interactions energy: -435.532 where: short stacking energy: -199.645 Base-Backbone interact. energy: -1.583 local terms energy: -218.673980 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -51.174 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -55.636 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: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -454.020164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.020164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.020164 (E_RNA) where: Base-Base interactions energy: -252.886 where: short stacking energy: -124.410 Base-Backbone interact. energy: -0.467 local terms energy: -200.667886 where: bonds (distance) C4'-P energy: -43.109 bonds (distance) P-C4' energy: -40.635 flat angles C4'-P-C4' energy: -52.540 flat angles P-C4'-P energy: -29.654 tors. eta vs tors. theta energy: -34.729 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: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -513.487364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.487364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.487364 (E_RNA) where: Base-Base interactions energy: -322.277 where: short stacking energy: -153.908 Base-Backbone interact. energy: 4.223 local terms energy: -195.433953 where: bonds (distance) C4'-P energy: -38.347 bonds (distance) P-C4' energy: -51.640 flat angles C4'-P-C4' energy: -48.238 flat angles P-C4'-P energy: -30.781 tors. eta vs tors. theta energy: -26.428 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: 9, replica: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -414.228639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.228639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.228639 (E_RNA) where: Base-Base interactions energy: -264.471 where: short stacking energy: -127.982 Base-Backbone interact. energy: 0.896 local terms energy: -150.652776 where: bonds (distance) C4'-P energy: -32.631 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -41.532 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -11.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -235.907219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.907219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.907219 (E_RNA) where: Base-Base interactions energy: -85.879 where: short stacking energy: -69.610 Base-Backbone interact. energy: 1.882 local terms energy: -151.910221 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -47.933 flat angles C4'-P-C4' energy: -44.569 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: 0.067 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: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -944.749498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.749498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.749498 (E_RNA) where: Base-Base interactions energy: -658.428 where: short stacking energy: -290.626 Base-Backbone interact. energy: -1.369 local terms energy: -284.952885 where: bonds (distance) C4'-P energy: -47.137 bonds (distance) P-C4' energy: -56.118 flat angles C4'-P-C4' energy: -54.571 flat angles P-C4'-P energy: -38.240 tors. eta vs tors. theta energy: -88.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -891.573997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.573997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.573997 (E_RNA) where: Base-Base interactions energy: -607.111 where: short stacking energy: -270.041 Base-Backbone interact. energy: -1.164 local terms energy: -283.298627 where: bonds (distance) C4'-P energy: -48.133 bonds (distance) P-C4' energy: -54.694 flat angles C4'-P-C4' energy: -62.187 flat angles P-C4'-P energy: -39.408 tors. eta vs tors. theta energy: -78.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -831.872770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.872770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.872770 (E_RNA) where: Base-Base interactions energy: -578.079 where: short stacking energy: -250.844 Base-Backbone interact. energy: -1.181 local terms energy: -252.612742 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -53.435 flat angles C4'-P-C4' energy: -53.725 flat angles P-C4'-P energy: -35.812 tors. eta vs tors. theta energy: -71.887 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: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -770.241963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.241963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.241963 (E_RNA) where: Base-Base interactions energy: -510.127 where: short stacking energy: -232.212 Base-Backbone interact. energy: -1.739 local terms energy: -258.376445 where: bonds (distance) C4'-P energy: -50.173 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -56.484 flat angles P-C4'-P energy: -41.141 tors. eta vs tors. theta energy: -64.852 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: 5, replica: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -662.540066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.540066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.540066 (E_RNA) where: Base-Base interactions energy: -443.713 where: short stacking energy: -183.580 Base-Backbone interact. energy: -1.148 local terms energy: -217.679304 where: bonds (distance) C4'-P energy: -40.736 bonds (distance) P-C4' energy: -44.530 flat angles C4'-P-C4' energy: -52.669 flat angles P-C4'-P energy: -33.656 tors. eta vs tors. theta energy: -46.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -649.864308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.864308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.864308 (E_RNA) where: Base-Base interactions energy: -415.359 where: short stacking energy: -201.918 Base-Backbone interact. energy: -0.472 local terms energy: -234.032606 where: bonds (distance) C4'-P energy: -42.163 bonds (distance) P-C4' energy: -50.903 flat angles C4'-P-C4' energy: -53.090 flat angles P-C4'-P energy: -35.535 tors. eta vs tors. theta energy: -52.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -496.557569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.557569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.557569 (E_RNA) where: Base-Base interactions energy: -302.970 where: short stacking energy: -150.504 Base-Backbone interact. energy: -0.262 local terms energy: -193.324979 where: bonds (distance) C4'-P energy: -45.975 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -41.628 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -24.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -501.377350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.377350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.377350 (E_RNA) where: Base-Base interactions energy: -306.745 where: short stacking energy: -151.635 Base-Backbone interact. energy: -0.338 local terms energy: -194.294209 where: bonds (distance) C4'-P energy: -48.999 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -39.253 flat angles P-C4'-P energy: -35.806 tors. eta vs tors. theta energy: -29.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -391.028541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.028541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.028541 (E_RNA) where: Base-Base interactions energy: -228.289 where: short stacking energy: -105.519 Base-Backbone interact. energy: -0.024 local terms energy: -162.715614 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -38.396 flat angles C4'-P-C4' energy: -44.193 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -14.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -282.977984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.977984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.977984 (E_RNA) where: Base-Base interactions energy: -148.126 where: short stacking energy: -79.831 Base-Backbone interact. energy: 0.430 local terms energy: -135.281906 where: bonds (distance) C4'-P energy: -45.051 bonds (distance) P-C4' energy: -46.121 flat angles C4'-P-C4' energy: -36.666 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: 9.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -929.835562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.835562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.835562 (E_RNA) where: Base-Base interactions energy: -648.416 where: short stacking energy: -289.416 Base-Backbone interact. energy: -0.125 local terms energy: -281.294660 where: bonds (distance) C4'-P energy: -49.510 bonds (distance) P-C4' energy: -41.628 flat angles C4'-P-C4' energy: -60.798 flat angles P-C4'-P energy: -44.149 tors. eta vs tors. theta energy: -85.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -893.435481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.435481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.435481 (E_RNA) where: Base-Base interactions energy: -614.314 where: short stacking energy: -259.120 Base-Backbone interact. energy: 1.163 local terms energy: -280.284665 where: bonds (distance) C4'-P energy: -50.599 bonds (distance) P-C4' energy: -50.793 flat angles C4'-P-C4' energy: -57.171 flat angles P-C4'-P energy: -39.353 tors. eta vs tors. theta energy: -82.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -834.364671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.364671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.364671 (E_RNA) where: Base-Base interactions energy: -568.404 where: short stacking energy: -235.769 Base-Backbone interact. energy: -0.781 local terms energy: -265.179606 where: bonds (distance) C4'-P energy: -47.506 bonds (distance) P-C4' energy: -47.763 flat angles C4'-P-C4' energy: -52.865 flat angles P-C4'-P energy: -44.639 tors. eta vs tors. theta energy: -72.406 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: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -783.637445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.637445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.637445 (E_RNA) where: Base-Base interactions energy: -531.636 where: short stacking energy: -241.785 Base-Backbone interact. energy: -0.835 local terms energy: -251.166873 where: bonds (distance) C4'-P energy: -47.422 bonds (distance) P-C4' energy: -50.694 flat angles C4'-P-C4' energy: -52.672 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -69.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -679.143488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.143488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.143488 (E_RNA) where: Base-Base interactions energy: -437.259 where: short stacking energy: -214.715 Base-Backbone interact. energy: -2.184 local terms energy: -239.701087 where: bonds (distance) C4'-P energy: -47.238 bonds (distance) P-C4' energy: -54.634 flat angles C4'-P-C4' energy: -54.378 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -59.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -641.044059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.044059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.044059 (E_RNA) where: Base-Base interactions energy: -440.159 where: short stacking energy: -185.243 Base-Backbone interact. energy: -0.554 local terms energy: -200.330554 where: bonds (distance) C4'-P energy: -35.340 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -56.416 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -512.718485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.718485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.718485 (E_RNA) where: Base-Base interactions energy: -324.733 where: short stacking energy: -151.007 Base-Backbone interact. energy: -1.644 local terms energy: -186.341066 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -44.534 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -30.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -516.836608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.836608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.836608 (E_RNA) where: Base-Base interactions energy: -317.960 where: short stacking energy: -155.338 Base-Backbone interact. energy: -0.322 local terms energy: -198.554634 where: bonds (distance) C4'-P energy: -36.327 bonds (distance) P-C4' energy: -48.357 flat angles C4'-P-C4' energy: -47.361 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -36.173 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: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -399.044890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.044890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.044890 (E_RNA) where: Base-Base interactions energy: -235.577 where: short stacking energy: -101.680 Base-Backbone interact. energy: -0.395 local terms energy: -163.072725 where: bonds (distance) C4'-P energy: -41.143 bonds (distance) P-C4' energy: -33.947 flat angles C4'-P-C4' energy: -38.095 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -16.189 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: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -339.001949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.001949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.001949 (E_RNA) where: Base-Base interactions energy: -182.052 where: short stacking energy: -100.262 Base-Backbone interact. energy: -0.478 local terms energy: -156.472123 where: bonds (distance) C4'-P energy: -49.297 bonds (distance) P-C4' energy: -52.190 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -24.003 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: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -943.511904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.511904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.511904 (E_RNA) where: Base-Base interactions energy: -657.629 where: short stacking energy: -282.450 Base-Backbone interact. energy: -0.253 local terms energy: -285.629442 where: bonds (distance) C4'-P energy: -40.165 bonds (distance) P-C4' energy: -53.581 flat angles C4'-P-C4' energy: -60.134 flat angles P-C4'-P energy: -45.681 tors. eta vs tors. theta energy: -86.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -884.244991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.244991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.244991 (E_RNA) where: Base-Base interactions energy: -613.019 where: short stacking energy: -253.935 Base-Backbone interact. energy: -1.585 local terms energy: -269.641722 where: bonds (distance) C4'-P energy: -45.627 bonds (distance) P-C4' energy: -56.268 flat angles C4'-P-C4' energy: -56.970 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -79.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -818.154557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.154557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.154557 (E_RNA) where: Base-Base interactions energy: -555.217 where: short stacking energy: -237.441 Base-Backbone interact. energy: -0.790 local terms energy: -262.147433 where: bonds (distance) C4'-P energy: -47.439 bonds (distance) P-C4' energy: -55.702 flat angles C4'-P-C4' energy: -48.410 flat angles P-C4'-P energy: -41.839 tors. eta vs tors. theta energy: -68.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -805.716585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.716585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.716585 (E_RNA) where: Base-Base interactions energy: -541.434 where: short stacking energy: -240.915 Base-Backbone interact. energy: -0.293 local terms energy: -263.989868 where: bonds (distance) C4'-P energy: -54.135 bonds (distance) P-C4' energy: -51.457 flat angles C4'-P-C4' energy: -53.029 flat angles P-C4'-P energy: -38.713 tors. eta vs tors. theta energy: -66.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -695.537680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.537680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.537680 (E_RNA) where: Base-Base interactions energy: -453.968 where: short stacking energy: -198.652 Base-Backbone interact. energy: 0.207 local terms energy: -241.776770 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -47.041 flat angles C4'-P-C4' energy: -57.263 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -58.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -642.967046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.967046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.967046 (E_RNA) where: Base-Base interactions energy: -416.638 where: short stacking energy: -189.268 Base-Backbone interact. energy: -1.148 local terms energy: -225.181317 where: bonds (distance) C4'-P energy: -40.386 bonds (distance) P-C4' energy: -51.800 flat angles C4'-P-C4' energy: -49.100 flat angles P-C4'-P energy: -36.687 tors. eta vs tors. theta energy: -47.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -618.233061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.233061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.233061 (E_RNA) where: Base-Base interactions energy: -420.405 where: short stacking energy: -188.144 Base-Backbone interact. energy: -1.295 local terms energy: -196.533577 where: bonds (distance) C4'-P energy: -39.957 bonds (distance) P-C4' energy: -34.647 flat angles C4'-P-C4' energy: -49.495 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -41.999 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: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -503.890993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.890993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.890993 (E_RNA) where: Base-Base interactions energy: -312.896 where: short stacking energy: -142.728 Base-Backbone interact. energy: 1.112 local terms energy: -192.107242 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -50.367 flat angles C4'-P-C4' energy: -42.284 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -29.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -356.771478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.771478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.771478 (E_RNA) where: Base-Base interactions energy: -187.988 where: short stacking energy: -96.368 Base-Backbone interact. energy: -1.017 local terms energy: -167.766845 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -47.524 flat angles C4'-P-C4' energy: -41.918 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -12.315 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: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -326.461419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.461419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.461419 (E_RNA) where: Base-Base interactions energy: -165.625 where: short stacking energy: -108.577 Base-Backbone interact. energy: 0.291 local terms energy: -161.127152 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -36.097 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -19.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -948.335056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.335056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.335056 (E_RNA) where: Base-Base interactions energy: -652.173 where: short stacking energy: -277.290 Base-Backbone interact. energy: -0.316 local terms energy: -295.846076 where: bonds (distance) C4'-P energy: -56.425 bonds (distance) P-C4' energy: -55.047 flat angles C4'-P-C4' energy: -55.081 flat angles P-C4'-P energy: -38.620 tors. eta vs tors. theta energy: -90.674 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: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -857.468613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.468613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.468613 (E_RNA) where: Base-Base interactions energy: -590.620 where: short stacking energy: -251.365 Base-Backbone interact. energy: 4.334 local terms energy: -271.183184 where: bonds (distance) C4'-P energy: -48.872 bonds (distance) P-C4' energy: -52.486 flat angles C4'-P-C4' energy: -57.870 flat angles P-C4'-P energy: -36.918 tors. eta vs tors. theta energy: -75.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -832.146277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.146277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.146277 (E_RNA) where: Base-Base interactions energy: -581.745 where: short stacking energy: -248.360 Base-Backbone interact. energy: -0.967 local terms energy: -249.434790 where: bonds (distance) C4'-P energy: -40.074 bonds (distance) P-C4' energy: -53.568 flat angles C4'-P-C4' energy: -46.139 flat angles P-C4'-P energy: -45.560 tors. eta vs tors. theta energy: -64.094 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: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -813.624528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.624528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.624528 (E_RNA) where: Base-Base interactions energy: -553.481 where: short stacking energy: -240.890 Base-Backbone interact. energy: -0.704 local terms energy: -259.438758 where: bonds (distance) C4'-P energy: -56.274 bonds (distance) P-C4' energy: -48.601 flat angles C4'-P-C4' energy: -52.587 flat angles P-C4'-P energy: -31.117 tors. eta vs tors. theta energy: -70.858 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: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -672.824213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.824213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.824213 (E_RNA) where: Base-Base interactions energy: -441.160 where: short stacking energy: -202.216 Base-Backbone interact. energy: -0.958 local terms energy: -230.705725 where: bonds (distance) C4'-P energy: -41.530 bonds (distance) P-C4' energy: -54.214 flat angles C4'-P-C4' energy: -44.055 flat angles P-C4'-P energy: -33.531 tors. eta vs tors. theta energy: -57.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -667.823504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.823504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.823504 (E_RNA) where: Base-Base interactions energy: -433.497 where: short stacking energy: -192.494 Base-Backbone interact. energy: 2.307 local terms energy: -236.632619 where: bonds (distance) C4'-P energy: -44.847 bonds (distance) P-C4' energy: -57.086 flat angles C4'-P-C4' energy: -49.748 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -624.499739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.499739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.499739 (E_RNA) where: Base-Base interactions energy: -417.461 where: short stacking energy: -187.477 Base-Backbone interact. energy: 1.119 local terms energy: -208.157510 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -55.596 flat angles P-C4'-P energy: -33.894 tors. eta vs tors. theta energy: -40.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -495.923414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.923414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.923414 (E_RNA) where: Base-Base interactions energy: -303.961 where: short stacking energy: -154.261 Base-Backbone interact. energy: 0.512 local terms energy: -192.474238 where: bonds (distance) C4'-P energy: -44.898 bonds (distance) P-C4' energy: -49.977 flat angles C4'-P-C4' energy: -51.623 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -29.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -346.362009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.362009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.362009 (E_RNA) where: Base-Base interactions energy: -190.641 where: short stacking energy: -95.419 Base-Backbone interact. energy: -0.143 local terms energy: -155.577903 where: bonds (distance) C4'-P energy: -48.087 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -43.588 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: 1.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -304.239144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.239144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.239144 (E_RNA) where: Base-Base interactions energy: -152.271 where: short stacking energy: -88.537 Base-Backbone interact. energy: 1.183 local terms energy: -153.151418 where: bonds (distance) C4'-P energy: -45.724 bonds (distance) P-C4' energy: -44.889 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -9.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -944.764610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.764610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.764610 (E_RNA) where: Base-Base interactions energy: -658.495 where: short stacking energy: -283.711 Base-Backbone interact. energy: -0.391 local terms energy: -285.878216 where: bonds (distance) C4'-P energy: -46.283 bonds (distance) P-C4' energy: -51.173 flat angles C4'-P-C4' energy: -58.812 flat angles P-C4'-P energy: -42.074 tors. eta vs tors. theta energy: -87.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -883.151299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.151299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.151299 (E_RNA) where: Base-Base interactions energy: -607.581 where: short stacking energy: -259.421 Base-Backbone interact. energy: -0.822 local terms energy: -274.748346 where: bonds (distance) C4'-P energy: -45.627 bonds (distance) P-C4' energy: -56.162 flat angles C4'-P-C4' energy: -59.252 flat angles P-C4'-P energy: -40.265 tors. eta vs tors. theta energy: -73.442 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: 3, replica: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -841.248532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.248532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.248532 (E_RNA) where: Base-Base interactions energy: -579.326 where: short stacking energy: -243.441 Base-Backbone interact. energy: -0.743 local terms energy: -261.180079 where: bonds (distance) C4'-P energy: -49.396 bonds (distance) P-C4' energy: -51.933 flat angles C4'-P-C4' energy: -52.910 flat angles P-C4'-P energy: -42.952 tors. eta vs tors. theta energy: -63.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -847.425048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.425048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.425048 (E_RNA) where: Base-Base interactions energy: -585.216 where: short stacking energy: -264.473 Base-Backbone interact. energy: -1.434 local terms energy: -260.775306 where: bonds (distance) C4'-P energy: -45.213 bonds (distance) P-C4' energy: -43.467 flat angles C4'-P-C4' energy: -54.451 flat angles P-C4'-P energy: -40.209 tors. eta vs tors. theta energy: -77.435 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: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -684.573901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.573901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.573901 (E_RNA) where: Base-Base interactions energy: -451.244 where: short stacking energy: -185.939 Base-Backbone interact. energy: -1.779 local terms energy: -231.551232 where: bonds (distance) C4'-P energy: -48.039 bonds (distance) P-C4' energy: -59.276 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -32.725 tors. eta vs tors. theta energy: -48.860 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: 165 Temperature: 1.150000 Total energy: -641.356756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.356756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.356756 (E_RNA) where: Base-Base interactions energy: -412.535 where: short stacking energy: -188.073 Base-Backbone interact. energy: -3.587 local terms energy: -225.234649 where: bonds (distance) C4'-P energy: -36.493 bonds (distance) P-C4' energy: -50.928 flat angles C4'-P-C4' energy: -55.821 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -626.065291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.065291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.065291 (E_RNA) where: Base-Base interactions energy: -409.890 where: short stacking energy: -174.610 Base-Backbone interact. energy: -1.669 local terms energy: -214.506689 where: bonds (distance) C4'-P energy: -49.073 bonds (distance) P-C4' energy: -45.331 flat angles C4'-P-C4' energy: -49.899 flat angles P-C4'-P energy: -33.029 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -513.655891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.655891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.655891 (E_RNA) where: Base-Base interactions energy: -309.128 where: short stacking energy: -141.037 Base-Backbone interact. energy: 1.335 local terms energy: -205.863684 where: bonds (distance) C4'-P energy: -48.462 bonds (distance) P-C4' energy: -50.477 flat angles C4'-P-C4' energy: -45.274 flat angles P-C4'-P energy: -36.271 tors. eta vs tors. theta energy: -25.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -381.047611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.047611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.047611 (E_RNA) where: Base-Base interactions energy: -220.544 where: short stacking energy: -115.647 Base-Backbone interact. energy: 0.128 local terms energy: -160.631137 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -51.658 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -5.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -280.300326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.300326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.300326 (E_RNA) where: Base-Base interactions energy: -135.466 where: short stacking energy: -83.430 Base-Backbone interact. energy: -0.626 local terms energy: -144.208524 where: bonds (distance) C4'-P energy: -38.195 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -3.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -935.604438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.604438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.604438 (E_RNA) where: Base-Base interactions energy: -650.412 where: short stacking energy: -278.783 Base-Backbone interact. energy: -0.512 local terms energy: -284.681071 where: bonds (distance) C4'-P energy: -45.298 bonds (distance) P-C4' energy: -50.038 flat angles C4'-P-C4' energy: -60.627 flat angles P-C4'-P energy: -45.208 tors. eta vs tors. theta energy: -83.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -877.915512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.915512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.915512 (E_RNA) where: Base-Base interactions energy: -608.051 where: short stacking energy: -252.930 Base-Backbone interact. energy: -4.275 local terms energy: -265.589677 where: bonds (distance) C4'-P energy: -46.547 bonds (distance) P-C4' energy: -49.381 flat angles C4'-P-C4' energy: -56.307 flat angles P-C4'-P energy: -37.472 tors. eta vs tors. theta energy: -75.882 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: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -843.933150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.933150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.933150 (E_RNA) where: Base-Base interactions energy: -583.448 where: short stacking energy: -249.102 Base-Backbone interact. energy: -0.783 local terms energy: -259.701985 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -56.273 flat angles P-C4'-P energy: -39.167 tors. eta vs tors. theta energy: -72.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -821.063529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.063529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.063529 (E_RNA) where: Base-Base interactions energy: -567.949 where: short stacking energy: -249.894 Base-Backbone interact. energy: -0.092 local terms energy: -253.022604 where: bonds (distance) C4'-P energy: -48.477 bonds (distance) P-C4' energy: -40.864 flat angles C4'-P-C4' energy: -56.547 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -79.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -680.658522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.658522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.658522 (E_RNA) where: Base-Base interactions energy: -460.631 where: short stacking energy: -194.924 Base-Backbone interact. energy: -1.332 local terms energy: -218.695655 where: bonds (distance) C4'-P energy: -49.638 bonds (distance) P-C4' energy: -48.193 flat angles C4'-P-C4' energy: -42.161 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -49.743 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: 166 Temperature: 1.150000 Total energy: -660.757535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.757535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.757535 (E_RNA) where: Base-Base interactions energy: -432.805 where: short stacking energy: -203.262 Base-Backbone interact. energy: -2.193 local terms energy: -225.759497 where: bonds (distance) C4'-P energy: -42.041 bonds (distance) P-C4' energy: -42.362 flat angles C4'-P-C4' energy: -51.521 flat angles P-C4'-P energy: -40.875 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -610.809552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.809552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.809552 (E_RNA) where: Base-Base interactions energy: -406.873 where: short stacking energy: -176.035 Base-Backbone interact. energy: -0.326 local terms energy: -203.610461 where: bonds (distance) C4'-P energy: -34.494 bonds (distance) P-C4' energy: -50.627 flat angles C4'-P-C4' energy: -49.196 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -43.850 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: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -522.738549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.738549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.738549 (E_RNA) where: Base-Base interactions energy: -337.459 where: short stacking energy: -141.170 Base-Backbone interact. energy: -1.515 local terms energy: -183.764496 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -46.898 flat angles C4'-P-C4' energy: -39.555 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -27.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -352.374934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.374934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.374934 (E_RNA) where: Base-Base interactions energy: -188.357 where: short stacking energy: -97.606 Base-Backbone interact. energy: -0.548 local terms energy: -163.470677 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -50.960 flat angles C4'-P-C4' energy: -49.369 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -1.323 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: 166 Temperature: 1.350000 Total energy: -328.802519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.802519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.802519 (E_RNA) where: Base-Base interactions energy: -168.850 where: short stacking energy: -90.525 Base-Backbone interact. energy: 2.427 local terms energy: -162.380111 where: bonds (distance) C4'-P energy: -42.460 bonds (distance) P-C4' energy: -46.506 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -10.684 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: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -948.613292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.613292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.613292 (E_RNA) where: Base-Base interactions energy: -662.986 where: short stacking energy: -293.236 Base-Backbone interact. energy: -0.667 local terms energy: -284.960007 where: bonds (distance) C4'-P energy: -57.282 bonds (distance) P-C4' energy: -44.582 flat angles C4'-P-C4' energy: -56.432 flat angles P-C4'-P energy: -36.861 tors. eta vs tors. theta energy: -89.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -877.575468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.575468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.575468 (E_RNA) where: Base-Base interactions energy: -611.780 where: short stacking energy: -256.412 Base-Backbone interact. energy: -1.484 local terms energy: -264.311251 where: bonds (distance) C4'-P energy: -46.751 bonds (distance) P-C4' energy: -57.292 flat angles C4'-P-C4' energy: -51.233 flat angles P-C4'-P energy: -38.002 tors. eta vs tors. theta energy: -71.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -852.221022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.221022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.221022 (E_RNA) where: Base-Base interactions energy: -577.716 where: short stacking energy: -253.684 Base-Backbone interact. energy: -0.984 local terms energy: -273.521062 where: bonds (distance) C4'-P energy: -49.392 bonds (distance) P-C4' energy: -50.371 flat angles C4'-P-C4' energy: -59.967 flat angles P-C4'-P energy: -38.807 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: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -812.528088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.528088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.528088 (E_RNA) where: Base-Base interactions energy: -547.281 where: short stacking energy: -237.447 Base-Backbone interact. energy: -1.392 local terms energy: -263.854460 where: bonds (distance) C4'-P energy: -50.811 bonds (distance) P-C4' energy: -59.847 flat angles C4'-P-C4' energy: -50.456 flat angles P-C4'-P energy: -39.025 tors. eta vs tors. theta energy: -63.715 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: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -690.558323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.558323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.558323 (E_RNA) where: Base-Base interactions energy: -472.454 where: short stacking energy: -186.000 Base-Backbone interact. energy: -1.902 local terms energy: -216.201928 where: bonds (distance) C4'-P energy: -40.741 bonds (distance) P-C4' energy: -47.979 flat angles C4'-P-C4' energy: -53.841 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -622.657406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.657406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.657406 (E_RNA) where: Base-Base interactions energy: -407.185 where: short stacking energy: -183.879 Base-Backbone interact. energy: -0.972 local terms energy: -214.501237 where: bonds (distance) C4'-P energy: -35.554 bonds (distance) P-C4' energy: -51.944 flat angles C4'-P-C4' energy: -47.639 flat angles P-C4'-P energy: -35.177 tors. eta vs tors. theta energy: -44.187 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: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -555.985474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.985474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.985474 (E_RNA) where: Base-Base interactions energy: -359.862 where: short stacking energy: -170.140 Base-Backbone interact. energy: -0.476 local terms energy: -195.647682 where: bonds (distance) C4'-P energy: -36.230 bonds (distance) P-C4' energy: -44.299 flat angles C4'-P-C4' energy: -52.868 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -39.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -522.081731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.081731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.081731 (E_RNA) where: Base-Base interactions energy: -340.862 where: short stacking energy: -130.433 Base-Backbone interact. energy: -1.709 local terms energy: -179.510399 where: bonds (distance) C4'-P energy: -35.731 bonds (distance) P-C4' energy: -43.266 flat angles C4'-P-C4' energy: -49.029 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -29.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -335.071714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.071714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.071714 (E_RNA) where: Base-Base interactions energy: -171.830 where: short stacking energy: -84.597 Base-Backbone interact. energy: 3.445 local terms energy: -166.686975 where: bonds (distance) C4'-P energy: -46.256 bonds (distance) P-C4' energy: -49.881 flat angles C4'-P-C4' energy: -38.671 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -4.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -339.705516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.705516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.705516 (E_RNA) where: Base-Base interactions energy: -180.820 where: short stacking energy: -83.409 Base-Backbone interact. energy: -0.757 local terms energy: -158.128947 where: bonds (distance) C4'-P energy: -45.577 bonds (distance) P-C4' energy: -34.907 flat angles C4'-P-C4' energy: -42.842 flat angles P-C4'-P energy: -32.798 tors. eta vs tors. theta energy: -2.006 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: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -942.868894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.868894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.868894 (E_RNA) where: Base-Base interactions energy: -660.883 where: short stacking energy: -291.107 Base-Backbone interact. energy: -0.245 local terms energy: -281.741194 where: bonds (distance) C4'-P energy: -53.249 bonds (distance) P-C4' energy: -44.478 flat angles C4'-P-C4' energy: -58.047 flat angles P-C4'-P energy: -38.391 tors. eta vs tors. theta energy: -87.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -886.931641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.931641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.931641 (E_RNA) where: Base-Base interactions energy: -611.727 where: short stacking energy: -259.510 Base-Backbone interact. energy: -2.143 local terms energy: -273.061491 where: bonds (distance) C4'-P energy: -47.921 bonds (distance) P-C4' energy: -49.198 flat angles C4'-P-C4' energy: -58.708 flat angles P-C4'-P energy: -40.172 tors. eta vs tors. theta energy: -77.062 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: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -854.028779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.028779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.028779 (E_RNA) where: Base-Base interactions energy: -581.116 where: short stacking energy: -250.988 Base-Backbone interact. energy: -1.923 local terms energy: -270.990240 where: bonds (distance) C4'-P energy: -48.223 bonds (distance) P-C4' energy: -47.363 flat angles C4'-P-C4' energy: -60.469 flat angles P-C4'-P energy: -38.149 tors. eta vs tors. theta energy: -76.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -835.843134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.843134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.843134 (E_RNA) where: Base-Base interactions energy: -583.375 where: short stacking energy: -253.031 Base-Backbone interact. energy: -0.841 local terms energy: -251.626743 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -46.976 flat angles C4'-P-C4' energy: -54.802 flat angles P-C4'-P energy: -40.352 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: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -668.493597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.493597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.493597 (E_RNA) where: Base-Base interactions energy: -443.550 where: short stacking energy: -198.309 Base-Backbone interact. energy: -1.184 local terms energy: -223.759543 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -44.173 flat angles P-C4'-P energy: -32.836 tors. eta vs tors. theta energy: -52.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -664.223896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.223896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.223896 (E_RNA) where: Base-Base interactions energy: -435.149 where: short stacking energy: -202.581 Base-Backbone interact. energy: 1.699 local terms energy: -230.773699 where: bonds (distance) C4'-P energy: -53.568 bonds (distance) P-C4' energy: -41.299 flat angles C4'-P-C4' energy: -46.688 flat angles P-C4'-P energy: -31.644 tors. eta vs tors. theta energy: -57.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -533.626200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.626200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.626200 (E_RNA) where: Base-Base interactions energy: -340.593 where: short stacking energy: -163.635 Base-Backbone interact. energy: 0.542 local terms energy: -193.575419 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -41.683 flat angles P-C4'-P energy: -27.058 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: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -548.728778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.728778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.728778 (E_RNA) where: Base-Base interactions energy: -364.516 where: short stacking energy: -153.702 Base-Backbone interact. energy: 0.106 local terms energy: -184.318732 where: bonds (distance) C4'-P energy: -43.734 bonds (distance) P-C4' energy: -44.933 flat angles C4'-P-C4' energy: -35.879 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -25.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -389.230416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.230416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.230416 (E_RNA) where: Base-Base interactions energy: -219.408 where: short stacking energy: -112.402 Base-Backbone interact. energy: -0.854 local terms energy: -168.968176 where: bonds (distance) C4'-P energy: -39.076 bonds (distance) P-C4' energy: -43.970 flat angles C4'-P-C4' energy: -41.093 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -23.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -303.544040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.544040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.544040 (E_RNA) where: Base-Base interactions energy: -151.029 where: short stacking energy: -77.069 Base-Backbone interact. energy: -1.812 local terms energy: -150.703584 where: bonds (distance) C4'-P energy: -42.705 bonds (distance) P-C4' energy: -45.585 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -8.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -944.208819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.208819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.208819 (E_RNA) where: Base-Base interactions energy: -652.744 where: short stacking energy: -278.086 Base-Backbone interact. energy: -0.533 local terms energy: -290.931868 where: bonds (distance) C4'-P energy: -47.611 bonds (distance) P-C4' energy: -52.399 flat angles C4'-P-C4' energy: -59.429 flat angles P-C4'-P energy: -43.070 tors. eta vs tors. theta energy: -88.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -894.757633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.757633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.757633 (E_RNA) where: Base-Base interactions energy: -615.522 where: short stacking energy: -267.217 Base-Backbone interact. energy: 0.177 local terms energy: -279.412947 where: bonds (distance) C4'-P energy: -50.781 bonds (distance) P-C4' energy: -51.027 flat angles C4'-P-C4' energy: -57.189 flat angles P-C4'-P energy: -44.024 tors. eta vs tors. theta energy: -76.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -862.934334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.934334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.934334 (E_RNA) where: Base-Base interactions energy: -607.569 where: short stacking energy: -273.791 Base-Backbone interact. energy: 2.417 local terms energy: -257.782442 where: bonds (distance) C4'-P energy: -48.651 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -50.106 flat angles P-C4'-P energy: -36.930 tors. eta vs tors. theta energy: -83.606 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: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -786.216034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.216034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.216034 (E_RNA) where: Base-Base interactions energy: -542.443 where: short stacking energy: -238.116 Base-Backbone interact. energy: -0.802 local terms energy: -242.971836 where: bonds (distance) C4'-P energy: -45.762 bonds (distance) P-C4' energy: -45.294 flat angles C4'-P-C4' energy: -56.061 flat angles P-C4'-P energy: -36.727 tors. eta vs tors. theta energy: -59.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -676.667851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.667851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.667851 (E_RNA) where: Base-Base interactions energy: -433.527 where: short stacking energy: -187.365 Base-Backbone interact. energy: -1.780 local terms energy: -241.361716 where: bonds (distance) C4'-P energy: -51.775 bonds (distance) P-C4' energy: -46.602 flat angles C4'-P-C4' energy: -53.168 flat angles P-C4'-P energy: -40.155 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -720.186891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.186891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.186891 (E_RNA) where: Base-Base interactions energy: -483.235 where: short stacking energy: -210.691 Base-Backbone interact. energy: -1.697 local terms energy: -235.254348 where: bonds (distance) C4'-P energy: -48.592 bonds (distance) P-C4' energy: -45.696 flat angles C4'-P-C4' energy: -54.982 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -53.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -537.184706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.184706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.184706 (E_RNA) where: Base-Base interactions energy: -345.396 where: short stacking energy: -148.754 Base-Backbone interact. energy: 0.751 local terms energy: -192.540041 where: bonds (distance) C4'-P energy: -45.999 bonds (distance) P-C4' energy: -41.580 flat angles C4'-P-C4' energy: -39.472 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -31.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -546.215367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.215367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.215367 (E_RNA) where: Base-Base interactions energy: -361.501 where: short stacking energy: -165.247 Base-Backbone interact. energy: -0.591 local terms energy: -184.123993 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -36.236 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -32.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -446.775164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.775164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.775164 (E_RNA) where: Base-Base interactions energy: -251.251 where: short stacking energy: -134.872 Base-Backbone interact. energy: 2.041 local terms energy: -197.564639 where: bonds (distance) C4'-P energy: -42.960 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -53.577 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -29.755 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: 169 Temperature: 1.350000 Total energy: -301.133827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.133827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.133827 (E_RNA) where: Base-Base interactions energy: -156.221 where: short stacking energy: -95.489 Base-Backbone interact. energy: 0.142 local terms energy: -145.054404 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -43.645 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -4.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -948.683308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.683308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.683308 (E_RNA) where: Base-Base interactions energy: -663.456 where: short stacking energy: -283.924 Base-Backbone interact. energy: -0.370 local terms energy: -284.856923 where: bonds (distance) C4'-P energy: -54.601 bonds (distance) P-C4' energy: -41.567 flat angles C4'-P-C4' energy: -60.227 flat angles P-C4'-P energy: -43.359 tors. eta vs tors. theta energy: -85.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -880.325768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.325768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.325768 (E_RNA) where: Base-Base interactions energy: -613.693 where: short stacking energy: -260.599 Base-Backbone interact. energy: -1.692 local terms energy: -264.940607 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -48.311 flat angles C4'-P-C4' energy: -54.174 flat angles P-C4'-P energy: -41.109 tors. eta vs tors. theta energy: -78.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -864.995610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.995610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.995610 (E_RNA) where: Base-Base interactions energy: -598.331 where: short stacking energy: -247.466 Base-Backbone interact. energy: -0.895 local terms energy: -265.769729 where: bonds (distance) C4'-P energy: -47.577 bonds (distance) P-C4' energy: -52.240 flat angles C4'-P-C4' energy: -54.056 flat angles P-C4'-P energy: -37.366 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: 4, replica: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -801.503059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.503059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.503059 (E_RNA) where: Base-Base interactions energy: -546.654 where: short stacking energy: -239.111 Base-Backbone interact. energy: -0.486 local terms energy: -254.363462 where: bonds (distance) C4'-P energy: -51.677 bonds (distance) P-C4' energy: -49.086 flat angles C4'-P-C4' energy: -52.626 flat angles P-C4'-P energy: -34.778 tors. eta vs tors. theta energy: -66.196 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: 5, replica: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -712.684105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.684105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.684105 (E_RNA) where: Base-Base interactions energy: -465.352 where: short stacking energy: -228.803 Base-Backbone interact. energy: -1.026 local terms energy: -246.305864 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -52.892 flat angles C4'-P-C4' energy: -55.448 flat angles P-C4'-P energy: -35.124 tors. eta vs tors. theta energy: -60.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -619.670381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.670381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.670381 (E_RNA) where: Base-Base interactions energy: -419.436 where: short stacking energy: -170.789 Base-Backbone interact. energy: -0.603 local terms energy: -199.631829 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -54.557 flat angles C4'-P-C4' energy: -43.197 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -35.851 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: 7, replica: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -525.021417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.021417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.021417 (E_RNA) where: Base-Base interactions energy: -314.323 where: short stacking energy: -145.894 Base-Backbone interact. energy: -0.467 local terms energy: -210.230789 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -50.432 flat angles C4'-P-C4' energy: -50.861 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -30.500 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: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -587.855647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.855647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.855647 (E_RNA) where: Base-Base interactions energy: -397.681 where: short stacking energy: -168.808 Base-Backbone interact. energy: 0.529 local terms energy: -190.703702 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -45.384 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -34.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -419.799853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.799853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.799853 (E_RNA) where: Base-Base interactions energy: -236.352 where: short stacking energy: -127.167 Base-Backbone interact. energy: -0.445 local terms energy: -183.002723 where: bonds (distance) C4'-P energy: -37.479 bonds (distance) P-C4' energy: -47.740 flat angles C4'-P-C4' energy: -45.919 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -22.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -288.197179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.197179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.197179 (E_RNA) where: Base-Base interactions energy: -163.518 where: short stacking energy: -64.936 Base-Backbone interact. energy: 0.913 local terms energy: -125.592127 where: bonds (distance) C4'-P energy: -39.461 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: 12.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -938.399569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.399569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.399569 (E_RNA) where: Base-Base interactions energy: -652.779 where: short stacking energy: -275.525 Base-Backbone interact. energy: -1.081 local terms energy: -284.539903 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -50.943 flat angles C4'-P-C4' energy: -60.108 flat angles P-C4'-P energy: -41.611 tors. eta vs tors. theta energy: -87.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -867.177892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.177892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.177892 (E_RNA) where: Base-Base interactions energy: -609.896 where: short stacking energy: -258.789 Base-Backbone interact. energy: 7.597 local terms energy: -264.879024 where: bonds (distance) C4'-P energy: -52.715 bonds (distance) P-C4' energy: -56.237 flat angles C4'-P-C4' energy: -53.327 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -70.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -855.501673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.501673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.501673 (E_RNA) where: Base-Base interactions energy: -572.944 where: short stacking energy: -252.421 Base-Backbone interact. energy: -2.908 local terms energy: -279.649428 where: bonds (distance) C4'-P energy: -52.120 bonds (distance) P-C4' energy: -58.746 flat angles C4'-P-C4' energy: -51.678 flat angles P-C4'-P energy: -39.518 tors. eta vs tors. theta energy: -77.587 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: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -815.535279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.535279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.535279 (E_RNA) where: Base-Base interactions energy: -556.817 where: short stacking energy: -226.722 Base-Backbone interact. energy: -0.094 local terms energy: -258.624107 where: bonds (distance) C4'-P energy: -47.572 bonds (distance) P-C4' energy: -50.976 flat angles C4'-P-C4' energy: -51.552 flat angles P-C4'-P energy: -38.314 tors. eta vs tors. theta energy: -70.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -687.986754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.986754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.986754 (E_RNA) where: Base-Base interactions energy: -466.361 where: short stacking energy: -201.122 Base-Backbone interact. energy: -0.951 local terms energy: -220.675108 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -51.968 flat angles C4'-P-C4' energy: -50.397 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -56.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -648.173319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.173319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.173319 (E_RNA) where: Base-Base interactions energy: -441.583 where: short stacking energy: -195.714 Base-Backbone interact. energy: 0.193 local terms energy: -206.783901 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -53.758 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -43.799 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: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -531.921497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.921497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.921497 (E_RNA) where: Base-Base interactions energy: -321.659 where: short stacking energy: -151.845 Base-Backbone interact. energy: -1.741 local terms energy: -208.521499 where: bonds (distance) C4'-P energy: -53.075 bonds (distance) P-C4' energy: -46.491 flat angles C4'-P-C4' energy: -45.094 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -33.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -558.033842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.033842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.033842 (E_RNA) where: Base-Base interactions energy: -353.931 where: short stacking energy: -152.983 Base-Backbone interact. energy: -0.396 local terms energy: -203.706967 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -44.463 flat angles C4'-P-C4' energy: -51.082 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -33.125 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: 171 Temperature: 1.300000 Total energy: -411.206228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.206228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.206228 (E_RNA) where: Base-Base interactions energy: -236.255 where: short stacking energy: -113.834 Base-Backbone interact. energy: -1.298 local terms energy: -173.653292 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -46.460 flat angles C4'-P-C4' energy: -38.854 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -15.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -285.153047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.153047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.153047 (E_RNA) where: Base-Base interactions energy: -136.061 where: short stacking energy: -71.965 Base-Backbone interact. energy: 1.502 local terms energy: -150.594257 where: bonds (distance) C4'-P energy: -44.621 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -44.882 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -0.615 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: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -943.316315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.316315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.316315 (E_RNA) where: Base-Base interactions energy: -654.709 where: short stacking energy: -276.839 Base-Backbone interact. energy: -0.530 local terms energy: -288.077745 where: bonds (distance) C4'-P energy: -53.936 bonds (distance) P-C4' energy: -51.668 flat angles C4'-P-C4' energy: -57.464 flat angles P-C4'-P energy: -42.846 tors. eta vs tors. theta energy: -82.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -899.633745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.633745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.633745 (E_RNA) where: Base-Base interactions energy: -625.817 where: short stacking energy: -275.251 Base-Backbone interact. energy: -0.759 local terms energy: -273.058413 where: bonds (distance) C4'-P energy: -43.952 bonds (distance) P-C4' energy: -53.732 flat angles C4'-P-C4' energy: -58.814 flat angles P-C4'-P energy: -43.019 tors. eta vs tors. theta energy: -73.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -841.849102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.849102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.849102 (E_RNA) where: Base-Base interactions energy: -595.197 where: short stacking energy: -256.185 Base-Backbone interact. energy: -2.326 local terms energy: -244.326774 where: bonds (distance) C4'-P energy: -46.763 bonds (distance) P-C4' energy: -41.916 flat angles C4'-P-C4' energy: -55.062 flat angles P-C4'-P energy: -30.636 tors. eta vs tors. theta energy: -69.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -806.985872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.985872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.985872 (E_RNA) where: Base-Base interactions energy: -552.060 where: short stacking energy: -248.186 Base-Backbone interact. energy: -0.289 local terms energy: -254.636662 where: bonds (distance) C4'-P energy: -45.020 bonds (distance) P-C4' energy: -53.510 flat angles C4'-P-C4' energy: -51.491 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -75.122 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: 5, replica: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -683.236241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.236241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.236241 (E_RNA) where: Base-Base interactions energy: -452.818 where: short stacking energy: -215.204 Base-Backbone interact. energy: -1.945 local terms energy: -228.473429 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -42.411 flat angles C4'-P-C4' energy: -52.473 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -59.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -633.295181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.295181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.295181 (E_RNA) where: Base-Base interactions energy: -419.860 where: short stacking energy: -188.448 Base-Backbone interact. energy: -0.795 local terms energy: -212.640063 where: bonds (distance) C4'-P energy: -41.084 bonds (distance) P-C4' energy: -46.877 flat angles C4'-P-C4' energy: -47.237 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -572.832223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.832223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.832223 (E_RNA) where: Base-Base interactions energy: -366.034 where: short stacking energy: -165.976 Base-Backbone interact. energy: -1.526 local terms energy: -205.272227 where: bonds (distance) C4'-P energy: -38.001 bonds (distance) P-C4' energy: -51.248 flat angles C4'-P-C4' energy: -41.429 flat angles P-C4'-P energy: -33.069 tors. eta vs tors. theta energy: -41.525 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: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -530.634434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.634434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.634434 (E_RNA) where: Base-Base interactions energy: -340.101 where: short stacking energy: -149.516 Base-Backbone interact. energy: -1.019 local terms energy: -189.514194 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -47.333 flat angles C4'-P-C4' energy: -54.025 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -21.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -342.312909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.312909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.312909 (E_RNA) where: Base-Base interactions energy: -182.590 where: short stacking energy: -114.525 Base-Backbone interact. energy: 0.291 local terms energy: -160.013355 where: bonds (distance) C4'-P energy: -39.029 bonds (distance) P-C4' energy: -51.667 flat angles C4'-P-C4' energy: -40.945 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -7.867 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: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -306.476104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.476104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.476104 (E_RNA) where: Base-Base interactions energy: -177.339 where: short stacking energy: -106.419 Base-Backbone interact. energy: 0.190 local terms energy: -129.327461 where: bonds (distance) C4'-P energy: -34.425 bonds (distance) P-C4' energy: -34.259 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -12.515 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: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -934.555270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.555270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.555270 (E_RNA) where: Base-Base interactions energy: -650.623 where: short stacking energy: -280.314 Base-Backbone interact. energy: 0.925 local terms energy: -284.856651 where: bonds (distance) C4'-P energy: -51.076 bonds (distance) P-C4' energy: -51.040 flat angles C4'-P-C4' energy: -60.241 flat angles P-C4'-P energy: -40.138 tors. eta vs tors. theta energy: -82.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -860.477819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.477819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.477819 (E_RNA) where: Base-Base interactions energy: -580.888 where: short stacking energy: -253.946 Base-Backbone interact. energy: -2.275 local terms energy: -277.315236 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -54.895 flat angles C4'-P-C4' energy: -57.689 flat angles P-C4'-P energy: -47.626 tors. eta vs tors. theta energy: -73.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -859.966405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.966405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.966405 (E_RNA) where: Base-Base interactions energy: -586.015 where: short stacking energy: -257.939 Base-Backbone interact. energy: -1.554 local terms energy: -272.397571 where: bonds (distance) C4'-P energy: -49.372 bonds (distance) P-C4' energy: -59.693 flat angles C4'-P-C4' energy: -57.103 flat angles P-C4'-P energy: -33.891 tors. eta vs tors. theta energy: -72.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -813.732885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.732885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.732885 (E_RNA) where: Base-Base interactions energy: -570.675 where: short stacking energy: -237.726 Base-Backbone interact. energy: -1.573 local terms energy: -241.484693 where: bonds (distance) C4'-P energy: -48.608 bonds (distance) P-C4' energy: -45.502 flat angles C4'-P-C4' energy: -52.443 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -67.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -688.150501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.150501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.150501 (E_RNA) where: Base-Base interactions energy: -473.137 where: short stacking energy: -191.029 Base-Backbone interact. energy: -0.107 local terms energy: -214.906714 where: bonds (distance) C4'-P energy: -38.901 bonds (distance) P-C4' energy: -49.073 flat angles C4'-P-C4' energy: -50.657 flat angles P-C4'-P energy: -28.848 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: 6, replica: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -662.884763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.884763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.884763 (E_RNA) where: Base-Base interactions energy: -441.188 where: short stacking energy: -198.324 Base-Backbone interact. energy: 1.175 local terms energy: -222.871816 where: bonds (distance) C4'-P energy: -49.059 bonds (distance) P-C4' energy: -47.759 flat angles C4'-P-C4' energy: -50.971 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -42.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -534.134822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.134822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.134822 (E_RNA) where: Base-Base interactions energy: -330.158 where: short stacking energy: -150.905 Base-Backbone interact. energy: -0.802 local terms energy: -203.175072 where: bonds (distance) C4'-P energy: -36.824 bonds (distance) P-C4' energy: -52.625 flat angles C4'-P-C4' energy: -45.316 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -38.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -506.837659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.837659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.837659 (E_RNA) where: Base-Base interactions energy: -330.864 where: short stacking energy: -129.998 Base-Backbone interact. energy: -0.199 local terms energy: -175.774220 where: bonds (distance) C4'-P energy: -35.865 bonds (distance) P-C4' energy: -52.262 flat angles C4'-P-C4' energy: -44.336 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -16.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -347.671206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.671206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.671206 (E_RNA) where: Base-Base interactions energy: -182.032 where: short stacking energy: -98.090 Base-Backbone interact. energy: -1.730 local terms energy: -163.908906 where: bonds (distance) C4'-P energy: -47.680 bonds (distance) P-C4' energy: -44.223 flat angles C4'-P-C4' energy: -40.082 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -5.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -309.122855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.122855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.122855 (E_RNA) where: Base-Base interactions energy: -162.506 where: short stacking energy: -84.960 Base-Backbone interact. energy: -0.962 local terms energy: -145.655367 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -41.051 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -3.520 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: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -957.782106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.782106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.782106 (E_RNA) where: Base-Base interactions energy: -660.181 where: short stacking energy: -296.134 Base-Backbone interact. energy: -0.713 local terms energy: -296.888105 where: bonds (distance) C4'-P energy: -52.477 bonds (distance) P-C4' energy: -58.571 flat angles C4'-P-C4' energy: -59.001 flat angles P-C4'-P energy: -41.107 tors. eta vs tors. theta energy: -85.731 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: 174 Temperature: 0.950000 Total energy: -850.055366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.055366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.055366 (E_RNA) where: Base-Base interactions energy: -570.356 where: short stacking energy: -264.013 Base-Backbone interact. energy: -0.476 local terms energy: -279.222942 where: bonds (distance) C4'-P energy: -52.370 bonds (distance) P-C4' energy: -53.413 flat angles C4'-P-C4' energy: -55.538 flat angles P-C4'-P energy: -45.446 tors. eta vs tors. theta energy: -72.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -861.310310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.310310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.310310 (E_RNA) where: Base-Base interactions energy: -602.936 where: short stacking energy: -259.285 Base-Backbone interact. energy: -0.390 local terms energy: -257.984275 where: bonds (distance) C4'-P energy: -47.237 bonds (distance) P-C4' energy: -48.687 flat angles C4'-P-C4' energy: -56.676 flat angles P-C4'-P energy: -32.374 tors. eta vs tors. theta energy: -73.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -829.061162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.061162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.061162 (E_RNA) where: Base-Base interactions energy: -575.994 where: short stacking energy: -240.354 Base-Backbone interact. energy: -0.817 local terms energy: -252.249339 where: bonds (distance) C4'-P energy: -43.826 bonds (distance) P-C4' energy: -56.283 flat angles C4'-P-C4' energy: -49.877 flat angles P-C4'-P energy: -32.170 tors. eta vs tors. theta energy: -70.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -709.049898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.049898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.049898 (E_RNA) where: Base-Base interactions energy: -464.704 where: short stacking energy: -195.811 Base-Backbone interact. energy: -1.562 local terms energy: -242.783440 where: bonds (distance) C4'-P energy: -47.134 bonds (distance) P-C4' energy: -55.734 flat angles C4'-P-C4' energy: -55.720 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -55.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -650.768487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.768487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.768487 (E_RNA) where: Base-Base interactions energy: -440.256 where: short stacking energy: -198.487 Base-Backbone interact. energy: -0.026 local terms energy: -210.486215 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -47.797 flat angles C4'-P-C4' energy: -47.336 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -48.612 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: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -509.583158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.583158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.583158 (E_RNA) where: Base-Base interactions energy: -327.173 where: short stacking energy: -132.453 Base-Backbone interact. energy: -3.191 local terms energy: -179.218738 where: bonds (distance) C4'-P energy: -46.049 bonds (distance) P-C4' energy: -46.317 flat angles C4'-P-C4' energy: -44.147 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -13.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -505.215757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.215757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.215757 (E_RNA) where: Base-Base interactions energy: -311.341 where: short stacking energy: -153.737 Base-Backbone interact. energy: -3.070 local terms energy: -190.804313 where: bonds (distance) C4'-P energy: -41.001 bonds (distance) P-C4' energy: -52.221 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -30.517 tors. eta vs tors. theta energy: -35.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -369.731957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.731957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.731957 (E_RNA) where: Base-Base interactions energy: -198.715 where: short stacking energy: -99.502 Base-Backbone interact. energy: 0.221 local terms energy: -171.237746 where: bonds (distance) C4'-P energy: -48.958 bonds (distance) P-C4' energy: -37.354 flat angles C4'-P-C4' energy: -45.765 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -10.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -318.920185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.920185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.920185 (E_RNA) where: Base-Base interactions energy: -170.832 where: short stacking energy: -82.924 Base-Backbone interact. energy: -0.739 local terms energy: -147.349802 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -43.828 flat angles C4'-P-C4' energy: -41.341 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -2.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -956.188221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.188221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.188221 (E_RNA) where: Base-Base interactions energy: -665.174 where: short stacking energy: -292.006 Base-Backbone interact. energy: -1.453 local terms energy: -289.561092 where: bonds (distance) C4'-P energy: -50.118 bonds (distance) P-C4' energy: -47.586 flat angles C4'-P-C4' energy: -56.735 flat angles P-C4'-P energy: -48.203 tors. eta vs tors. theta energy: -86.919 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: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -880.182321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.182321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.182321 (E_RNA) where: Base-Base interactions energy: -618.500 where: short stacking energy: -256.416 Base-Backbone interact. energy: -3.072 local terms energy: -258.609733 where: bonds (distance) C4'-P energy: -48.331 bonds (distance) P-C4' energy: -51.306 flat angles C4'-P-C4' energy: -53.200 flat angles P-C4'-P energy: -37.599 tors. eta vs tors. theta energy: -68.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -832.850057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.850057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.850057 (E_RNA) where: Base-Base interactions energy: -556.668 where: short stacking energy: -249.628 Base-Backbone interact. energy: -0.336 local terms energy: -275.845956 where: bonds (distance) C4'-P energy: -46.795 bonds (distance) P-C4' energy: -57.304 flat angles C4'-P-C4' energy: -56.126 flat angles P-C4'-P energy: -44.410 tors. eta vs tors. theta energy: -71.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -809.494651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.494651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.494651 (E_RNA) where: Base-Base interactions energy: -554.533 where: short stacking energy: -230.523 Base-Backbone interact. energy: 1.922 local terms energy: -256.883796 where: bonds (distance) C4'-P energy: -52.079 bonds (distance) P-C4' energy: -49.342 flat angles C4'-P-C4' energy: -53.767 flat angles P-C4'-P energy: -33.432 tors. eta vs tors. theta energy: -68.263 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: 10 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -730.155652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.155652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.155652 (E_RNA) where: Base-Base interactions energy: -493.697 where: short stacking energy: -226.023 Base-Backbone interact. energy: -0.374 local terms energy: -236.083967 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -50.511 flat angles P-C4'-P energy: -31.100 tors. eta vs tors. theta energy: -61.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -648.988248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.988248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.988248 (E_RNA) where: Base-Base interactions energy: -448.345 where: short stacking energy: -187.223 Base-Backbone interact. energy: -0.253 local terms energy: -200.390000 where: bonds (distance) C4'-P energy: -49.053 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -46.888 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -513.727168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.727168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.727168 (E_RNA) where: Base-Base interactions energy: -315.681 where: short stacking energy: -154.101 Base-Backbone interact. energy: -0.729 local terms energy: -197.317054 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -47.451 flat angles C4'-P-C4' energy: -48.305 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -31.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -501.098015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.098015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.098015 (E_RNA) where: Base-Base interactions energy: -327.283 where: short stacking energy: -150.311 Base-Backbone interact. energy: 2.433 local terms energy: -176.248258 where: bonds (distance) C4'-P energy: -33.656 bonds (distance) P-C4' energy: -46.750 flat angles C4'-P-C4' energy: -39.955 flat angles P-C4'-P energy: -33.500 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: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -327.962813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.962813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.962813 (E_RNA) where: Base-Base interactions energy: -181.638 where: short stacking energy: -76.793 Base-Backbone interact. energy: 1.317 local terms energy: -147.641882 where: bonds (distance) C4'-P energy: -35.150 bonds (distance) P-C4' energy: -43.100 flat angles C4'-P-C4' energy: -40.301 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -4.698 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: 175 Temperature: 1.350000 Total energy: -337.522721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.522721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.522721 (E_RNA) where: Base-Base interactions energy: -175.391 where: short stacking energy: -97.882 Base-Backbone interact. energy: 0.220 local terms energy: -162.352033 where: bonds (distance) C4'-P energy: -41.012 bonds (distance) P-C4' energy: -46.115 flat angles C4'-P-C4' energy: -39.474 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -15.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -936.814543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.814543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.814543 (E_RNA) where: Base-Base interactions energy: -635.709 where: short stacking energy: -278.176 Base-Backbone interact. energy: -0.056 local terms energy: -301.049094 where: bonds (distance) C4'-P energy: -48.939 bonds (distance) P-C4' energy: -59.531 flat angles C4'-P-C4' energy: -57.852 flat angles P-C4'-P energy: -45.880 tors. eta vs tors. theta energy: -88.846 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: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -882.394249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.394249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.394249 (E_RNA) where: Base-Base interactions energy: -611.846 where: short stacking energy: -267.737 Base-Backbone interact. energy: -0.826 local terms energy: -269.722303 where: bonds (distance) C4'-P energy: -44.374 bonds (distance) P-C4' energy: -44.374 flat angles C4'-P-C4' energy: -58.222 flat angles P-C4'-P energy: -43.660 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: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -845.676568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.676568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.676568 (E_RNA) where: Base-Base interactions energy: -570.301 where: short stacking energy: -256.722 Base-Backbone interact. energy: -2.579 local terms energy: -272.796725 where: bonds (distance) C4'-P energy: -50.529 bonds (distance) P-C4' energy: -48.215 flat angles C4'-P-C4' energy: -55.205 flat angles P-C4'-P energy: -40.929 tors. eta vs tors. theta energy: -77.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -800.753893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.753893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.753893 (E_RNA) where: Base-Base interactions energy: -548.690 where: short stacking energy: -229.938 Base-Backbone interact. energy: -1.182 local terms energy: -250.882540 where: bonds (distance) C4'-P energy: -48.998 bonds (distance) P-C4' energy: -50.638 flat angles C4'-P-C4' energy: -52.851 flat angles P-C4'-P energy: -32.450 tors. eta vs tors. theta energy: -65.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -734.892317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.892317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.892317 (E_RNA) where: Base-Base interactions energy: -495.936 where: short stacking energy: -209.164 Base-Backbone interact. energy: -2.155 local terms energy: -236.800920 where: bonds (distance) C4'-P energy: -44.755 bonds (distance) P-C4' energy: -43.301 flat angles C4'-P-C4' energy: -60.218 flat angles P-C4'-P energy: -30.765 tors. eta vs tors. theta energy: -57.763 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: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -650.229009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.229009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.229009 (E_RNA) where: Base-Base interactions energy: -432.451 where: short stacking energy: -186.991 Base-Backbone interact. energy: -1.976 local terms energy: -215.801601 where: bonds (distance) C4'-P energy: -49.956 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -53.731 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -41.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -543.513407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.513407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.513407 (E_RNA) where: Base-Base interactions energy: -342.702 where: short stacking energy: -146.918 Base-Backbone interact. energy: 3.563 local terms energy: -204.373934 where: bonds (distance) C4'-P energy: -46.203 bonds (distance) P-C4' energy: -49.725 flat angles C4'-P-C4' energy: -45.069 flat angles P-C4'-P energy: -29.868 tors. eta vs tors. theta energy: -33.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -497.509759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.509759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.509759 (E_RNA) where: Base-Base interactions energy: -296.973 where: short stacking energy: -141.124 Base-Backbone interact. energy: -0.258 local terms energy: -200.278456 where: bonds (distance) C4'-P energy: -49.285 bonds (distance) P-C4' energy: -50.399 flat angles C4'-P-C4' energy: -37.722 flat angles P-C4'-P energy: -37.026 tors. eta vs tors. theta energy: -25.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -331.879609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.879609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.879609 (E_RNA) where: Base-Base interactions energy: -167.827 where: short stacking energy: -99.391 Base-Backbone interact. energy: 0.209 local terms energy: -164.261431 where: bonds (distance) C4'-P energy: -35.717 bonds (distance) P-C4' energy: -55.060 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -25.383 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: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -316.280167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.280167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.280167 (E_RNA) where: Base-Base interactions energy: -151.197 where: short stacking energy: -83.567 Base-Backbone interact. energy: -0.225 local terms energy: -164.858146 where: bonds (distance) C4'-P energy: -47.499 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -54.840 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -1.774 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: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -951.185842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.185842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.185842 (E_RNA) where: Base-Base interactions energy: -658.110 where: short stacking energy: -298.120 Base-Backbone interact. energy: -0.065 local terms energy: -293.010958 where: bonds (distance) C4'-P energy: -48.034 bonds (distance) P-C4' energy: -55.720 flat angles C4'-P-C4' energy: -58.246 flat angles P-C4'-P energy: -44.616 tors. eta vs tors. theta energy: -86.395 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: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -894.484887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.484887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.484887 (E_RNA) where: Base-Base interactions energy: -625.397 where: short stacking energy: -268.154 Base-Backbone interact. energy: -1.370 local terms energy: -267.717181 where: bonds (distance) C4'-P energy: -46.861 bonds (distance) P-C4' energy: -53.023 flat angles C4'-P-C4' energy: -55.704 flat angles P-C4'-P energy: -37.479 tors. eta vs tors. theta energy: -74.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -823.054888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.054888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.054888 (E_RNA) where: Base-Base interactions energy: -549.843 where: short stacking energy: -256.398 Base-Backbone interact. energy: -1.483 local terms energy: -271.729156 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -51.922 flat angles C4'-P-C4' energy: -60.283 flat angles P-C4'-P energy: -41.428 tors. eta vs tors. theta energy: -76.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -819.772035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.772035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.772035 (E_RNA) where: Base-Base interactions energy: -563.665 where: short stacking energy: -239.596 Base-Backbone interact. energy: -0.528 local terms energy: -255.578943 where: bonds (distance) C4'-P energy: -44.569 bonds (distance) P-C4' energy: -47.778 flat angles C4'-P-C4' energy: -54.531 flat angles P-C4'-P energy: -38.034 tors. eta vs tors. theta energy: -70.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -717.709865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.709865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.709865 (E_RNA) where: Base-Base interactions energy: -483.032 where: short stacking energy: -223.964 Base-Backbone interact. energy: -2.166 local terms energy: -232.511670 where: bonds (distance) C4'-P energy: -51.169 bonds (distance) P-C4' energy: -48.980 flat angles C4'-P-C4' energy: -47.038 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -57.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -642.576066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.576066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.576066 (E_RNA) where: Base-Base interactions energy: -426.727 where: short stacking energy: -199.778 Base-Backbone interact. energy: -0.738 local terms energy: -215.110846 where: bonds (distance) C4'-P energy: -39.366 bonds (distance) P-C4' energy: -54.386 flat angles C4'-P-C4' energy: -46.222 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -46.023 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: 177 Temperature: 1.200000 Total energy: -525.240756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.240756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.240756 (E_RNA) where: Base-Base interactions energy: -342.958 where: short stacking energy: -169.373 Base-Backbone interact. energy: -0.437 local terms energy: -181.845207 where: bonds (distance) C4'-P energy: -31.263 bonds (distance) P-C4' energy: -45.013 flat angles C4'-P-C4' energy: -46.743 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -32.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -524.248812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.248812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.248812 (E_RNA) where: Base-Base interactions energy: -324.572 where: short stacking energy: -145.048 Base-Backbone interact. energy: 0.437 local terms energy: -200.113401 where: bonds (distance) C4'-P energy: -48.060 bonds (distance) P-C4' energy: -39.225 flat angles C4'-P-C4' energy: -46.778 flat angles P-C4'-P energy: -33.544 tors. eta vs tors. theta energy: -32.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -349.219892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.219892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.219892 (E_RNA) where: Base-Base interactions energy: -184.362 where: short stacking energy: -92.909 Base-Backbone interact. energy: 1.313 local terms energy: -166.170781 where: bonds (distance) C4'-P energy: -56.930 bonds (distance) P-C4' energy: -52.729 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -5.359 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: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -329.752414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.752414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.752414 (E_RNA) where: Base-Base interactions energy: -172.767 where: short stacking energy: -103.589 Base-Backbone interact. energy: 0.370 local terms energy: -157.356151 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -38.123 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -11.088 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: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -932.335840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.335840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.335840 (E_RNA) where: Base-Base interactions energy: -637.897 where: short stacking energy: -293.052 Base-Backbone interact. energy: -2.414 local terms energy: -292.025095 where: bonds (distance) C4'-P energy: -53.597 bonds (distance) P-C4' energy: -52.386 flat angles C4'-P-C4' energy: -63.332 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -89.829 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: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -871.235838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.235838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.235838 (E_RNA) where: Base-Base interactions energy: -604.658 where: short stacking energy: -263.214 Base-Backbone interact. energy: -0.716 local terms energy: -265.862206 where: bonds (distance) C4'-P energy: -46.941 bonds (distance) P-C4' energy: -38.991 flat angles C4'-P-C4' energy: -61.133 flat angles P-C4'-P energy: -41.422 tors. eta vs tors. theta energy: -77.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -838.779253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.779253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.779253 (E_RNA) where: Base-Base interactions energy: -570.377 where: short stacking energy: -246.380 Base-Backbone interact. energy: -1.142 local terms energy: -267.260415 where: bonds (distance) C4'-P energy: -48.301 bonds (distance) P-C4' energy: -52.741 flat angles C4'-P-C4' energy: -57.370 flat angles P-C4'-P energy: -41.165 tors. eta vs tors. theta energy: -67.684 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: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -788.341822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.341822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.341822 (E_RNA) where: Base-Base interactions energy: -550.089 where: short stacking energy: -244.509 Base-Backbone interact. energy: -0.279 local terms energy: -237.973615 where: bonds (distance) C4'-P energy: -46.373 bonds (distance) P-C4' energy: -41.755 flat angles C4'-P-C4' energy: -42.863 flat angles P-C4'-P energy: -43.473 tors. eta vs tors. theta energy: -63.509 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: 5, replica: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -685.338693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.338693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.338693 (E_RNA) where: Base-Base interactions energy: -457.109 where: short stacking energy: -195.023 Base-Backbone interact. energy: -1.080 local terms energy: -227.150282 where: bonds (distance) C4'-P energy: -51.427 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -56.203 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -50.269 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: 6, replica: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -633.188432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.188432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.188432 (E_RNA) where: Base-Base interactions energy: -403.794 where: short stacking energy: -183.656 Base-Backbone interact. energy: 2.219 local terms energy: -231.613484 where: bonds (distance) C4'-P energy: -55.738 bonds (distance) P-C4' energy: -49.891 flat angles C4'-P-C4' energy: -52.023 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: -42.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -537.586880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.586880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.586880 (E_RNA) where: Base-Base interactions energy: -350.112 where: short stacking energy: -150.948 Base-Backbone interact. energy: -1.134 local terms energy: -186.340880 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -45.961 flat angles C4'-P-C4' energy: -41.574 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -29.785 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: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -459.546305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.546305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.546305 (E_RNA) where: Base-Base interactions energy: -288.903 where: short stacking energy: -146.881 Base-Backbone interact. energy: -1.344 local terms energy: -169.299360 where: bonds (distance) C4'-P energy: -45.196 bonds (distance) P-C4' energy: -37.302 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -25.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -358.174119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.174119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.174119 (E_RNA) where: Base-Base interactions energy: -192.489 where: short stacking energy: -112.115 Base-Backbone interact. energy: 0.770 local terms energy: -166.454329 where: bonds (distance) C4'-P energy: -49.172 bonds (distance) P-C4' energy: -35.513 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -18.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -295.329281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.329281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.329281 (E_RNA) where: Base-Base interactions energy: -157.552 where: short stacking energy: -81.017 Base-Backbone interact. energy: -0.778 local terms energy: -136.999614 where: bonds (distance) C4'-P energy: -38.919 bonds (distance) P-C4' energy: -47.967 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: 6.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -943.187274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.187274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.187274 (E_RNA) where: Base-Base interactions energy: -654.570 where: short stacking energy: -289.278 Base-Backbone interact. energy: -0.758 local terms energy: -287.859838 where: bonds (distance) C4'-P energy: -53.622 bonds (distance) P-C4' energy: -50.722 flat angles C4'-P-C4' energy: -64.296 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -86.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -840.667309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.667309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.667309 (E_RNA) where: Base-Base interactions energy: -581.224 where: short stacking energy: -253.879 Base-Backbone interact. energy: -1.484 local terms energy: -257.959326 where: bonds (distance) C4'-P energy: -40.881 bonds (distance) P-C4' energy: -50.635 flat angles C4'-P-C4' energy: -59.055 flat angles P-C4'-P energy: -41.130 tors. eta vs tors. theta energy: -66.259 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: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -863.886779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.886779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.886779 (E_RNA) where: Base-Base interactions energy: -579.459 where: short stacking energy: -259.824 Base-Backbone interact. energy: -0.250 local terms energy: -284.178124 where: bonds (distance) C4'-P energy: -54.957 bonds (distance) P-C4' energy: -53.111 flat angles C4'-P-C4' energy: -62.008 flat angles P-C4'-P energy: -39.491 tors. eta vs tors. theta energy: -74.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -727.556670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.556670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.556670 (E_RNA) where: Base-Base interactions energy: -474.249 where: short stacking energy: -230.870 Base-Backbone interact. energy: 0.226 local terms energy: -253.533209 where: bonds (distance) C4'-P energy: -51.098 bonds (distance) P-C4' energy: -48.389 flat angles C4'-P-C4' energy: -54.868 flat angles P-C4'-P energy: -37.128 tors. eta vs tors. theta energy: -62.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -766.405053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.405053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.405053 (E_RNA) where: Base-Base interactions energy: -543.835 where: short stacking energy: -219.349 Base-Backbone interact. energy: -0.514 local terms energy: -222.056020 where: bonds (distance) C4'-P energy: -34.713 bonds (distance) P-C4' energy: -44.396 flat angles C4'-P-C4' energy: -55.696 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -59.876 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: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -626.003964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.003964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.003964 (E_RNA) where: Base-Base interactions energy: -400.771 where: short stacking energy: -192.338 Base-Backbone interact. energy: -2.430 local terms energy: -222.803566 where: bonds (distance) C4'-P energy: -49.714 bonds (distance) P-C4' energy: -51.009 flat angles C4'-P-C4' energy: -40.930 flat angles P-C4'-P energy: -37.019 tors. eta vs tors. theta energy: -44.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -564.463664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.463664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.463664 (E_RNA) where: Base-Base interactions energy: -363.156 where: short stacking energy: -149.104 Base-Backbone interact. energy: -1.509 local terms energy: -199.798198 where: bonds (distance) C4'-P energy: -38.819 bonds (distance) P-C4' energy: -47.818 flat angles C4'-P-C4' energy: -51.625 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -34.354 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: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -518.955509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.955509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.955509 (E_RNA) where: Base-Base interactions energy: -321.658 where: short stacking energy: -154.655 Base-Backbone interact. energy: -0.889 local terms energy: -196.407873 where: bonds (distance) C4'-P energy: -50.070 bonds (distance) P-C4' energy: -40.503 flat angles C4'-P-C4' energy: -46.348 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -33.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -389.905225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.905225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.905225 (E_RNA) where: Base-Base interactions energy: -209.721 where: short stacking energy: -121.878 Base-Backbone interact. energy: -1.107 local terms energy: -179.077506 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -39.408 flat angles C4'-P-C4' energy: -53.434 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -11.100 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: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -295.179985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.179985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.179985 (E_RNA) where: Base-Base interactions energy: -115.024 where: short stacking energy: -63.534 Base-Backbone interact. energy: -0.451 local terms energy: -179.705131 where: bonds (distance) C4'-P energy: -52.760 bonds (distance) P-C4' energy: -48.199 flat angles C4'-P-C4' energy: -40.213 flat angles P-C4'-P energy: -40.563 tors. eta vs tors. theta energy: 2.029 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: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -937.692573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.692573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.692573 (E_RNA) where: Base-Base interactions energy: -659.147 where: short stacking energy: -280.054 Base-Backbone interact. energy: -1.587 local terms energy: -276.957992 where: bonds (distance) C4'-P energy: -46.666 bonds (distance) P-C4' energy: -50.024 flat angles C4'-P-C4' energy: -55.886 flat angles P-C4'-P energy: -39.113 tors. eta vs tors. theta energy: -85.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -863.281945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.281945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.281945 (E_RNA) where: Base-Base interactions energy: -593.966 where: short stacking energy: -254.118 Base-Backbone interact. energy: -0.096 local terms energy: -269.219870 where: bonds (distance) C4'-P energy: -54.217 bonds (distance) P-C4' energy: -46.563 flat angles C4'-P-C4' energy: -52.230 flat angles P-C4'-P energy: -38.557 tors. eta vs tors. theta energy: -77.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -871.791275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.791275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.791275 (E_RNA) where: Base-Base interactions energy: -611.859 where: short stacking energy: -253.359 Base-Backbone interact. energy: -0.929 local terms energy: -259.002742 where: bonds (distance) C4'-P energy: -52.020 bonds (distance) P-C4' energy: -42.111 flat angles C4'-P-C4' energy: -53.492 flat angles P-C4'-P energy: -35.489 tors. eta vs tors. theta energy: -75.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -693.375943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.375943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.375943 (E_RNA) where: Base-Base interactions energy: -462.397 where: short stacking energy: -206.959 Base-Backbone interact. energy: -0.232 local terms energy: -230.746704 where: bonds (distance) C4'-P energy: -43.581 bonds (distance) P-C4' energy: -48.987 flat angles C4'-P-C4' energy: -46.146 flat angles P-C4'-P energy: -35.434 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: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -753.754444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.754444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.754444 (E_RNA) where: Base-Base interactions energy: -521.471 where: short stacking energy: -204.574 Base-Backbone interact. energy: -1.516 local terms energy: -230.767998 where: bonds (distance) C4'-P energy: -48.706 bonds (distance) P-C4' energy: -42.684 flat angles C4'-P-C4' energy: -55.375 flat angles P-C4'-P energy: -33.426 tors. eta vs tors. theta energy: -50.578 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: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -645.701649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.701649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.701649 (E_RNA) where: Base-Base interactions energy: -423.748 where: short stacking energy: -189.045 Base-Backbone interact. energy: -0.587 local terms energy: -221.366606 where: bonds (distance) C4'-P energy: -34.118 bonds (distance) P-C4' energy: -45.837 flat angles C4'-P-C4' energy: -55.500 flat angles P-C4'-P energy: -38.483 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: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -570.227803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.227803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.227803 (E_RNA) where: Base-Base interactions energy: -359.555 where: short stacking energy: -155.692 Base-Backbone interact. energy: 4.946 local terms energy: -215.619385 where: bonds (distance) C4'-P energy: -50.852 bonds (distance) P-C4' energy: -48.198 flat angles C4'-P-C4' energy: -54.110 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -37.837 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: 8, replica: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -495.693202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.693202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.693202 (E_RNA) where: Base-Base interactions energy: -304.344 where: short stacking energy: -142.078 Base-Backbone interact. energy: 0.544 local terms energy: -191.893706 where: bonds (distance) C4'-P energy: -46.053 bonds (distance) P-C4' energy: -47.691 flat angles C4'-P-C4' energy: -46.153 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -32.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -386.498618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.498618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.498618 (E_RNA) where: Base-Base interactions energy: -236.689 where: short stacking energy: -122.690 Base-Backbone interact. energy: -1.313 local terms energy: -148.496236 where: bonds (distance) C4'-P energy: -35.413 bonds (distance) P-C4' energy: -38.845 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -17.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -299.985699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.985699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.985699 (E_RNA) where: Base-Base interactions energy: -158.939 where: short stacking energy: -77.021 Base-Backbone interact. energy: 0.773 local terms energy: -141.819509 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -53.100 flat angles C4'-P-C4' energy: -37.179 flat angles P-C4'-P energy: -19.395 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: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -940.669646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.669646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.669646 (E_RNA) where: Base-Base interactions energy: -648.056 where: short stacking energy: -283.045 Base-Backbone interact. energy: -0.358 local terms energy: -292.256079 where: bonds (distance) C4'-P energy: -49.157 bonds (distance) P-C4' energy: -54.921 flat angles C4'-P-C4' energy: -57.538 flat angles P-C4'-P energy: -47.878 tors. eta vs tors. theta energy: -82.762 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: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -900.004045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.004045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.004045 (E_RNA) where: Base-Base interactions energy: -631.416 where: short stacking energy: -277.553 Base-Backbone interact. energy: -1.466 local terms energy: -267.121911 where: bonds (distance) C4'-P energy: -47.299 bonds (distance) P-C4' energy: -48.989 flat angles C4'-P-C4' energy: -59.082 flat angles P-C4'-P energy: -38.070 tors. eta vs tors. theta energy: -73.682 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: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -830.633900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.633900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.633900 (E_RNA) where: Base-Base interactions energy: -564.701 where: short stacking energy: -246.566 Base-Backbone interact. energy: -0.087 local terms energy: -265.846108 where: bonds (distance) C4'-P energy: -48.644 bonds (distance) P-C4' energy: -54.401 flat angles C4'-P-C4' energy: -56.037 flat angles P-C4'-P energy: -41.878 tors. eta vs tors. theta energy: -64.885 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: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -791.450624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.450624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.450624 (E_RNA) where: Base-Base interactions energy: -539.766 where: short stacking energy: -221.333 Base-Backbone interact. energy: -2.673 local terms energy: -249.011822 where: bonds (distance) C4'-P energy: -47.734 bonds (distance) P-C4' energy: -51.870 flat angles C4'-P-C4' energy: -53.989 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: -64.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -661.904781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.904781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.904781 (E_RNA) where: Base-Base interactions energy: -434.952 where: short stacking energy: -190.262 Base-Backbone interact. energy: 1.034 local terms energy: -227.987186 where: bonds (distance) C4'-P energy: -48.274 bonds (distance) P-C4' energy: -43.192 flat angles C4'-P-C4' energy: -54.398 flat angles P-C4'-P energy: -40.995 tors. eta vs tors. theta energy: -41.129 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: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -673.078596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.078596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.078596 (E_RNA) where: Base-Base interactions energy: -434.145 where: short stacking energy: -208.462 Base-Backbone interact. energy: -0.114 local terms energy: -238.819305 where: bonds (distance) C4'-P energy: -36.440 bonds (distance) P-C4' energy: -53.286 flat angles C4'-P-C4' energy: -59.185 flat angles P-C4'-P energy: -36.758 tors. eta vs tors. theta energy: -53.151 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: 7, replica: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -527.778914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.778914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.778914 (E_RNA) where: Base-Base interactions energy: -335.561 where: short stacking energy: -169.973 Base-Backbone interact. energy: 1.020 local terms energy: -193.237990 where: bonds (distance) C4'-P energy: -38.006 bonds (distance) P-C4' energy: -47.554 flat angles C4'-P-C4' energy: -37.274 flat angles P-C4'-P energy: -38.012 tors. eta vs tors. theta energy: -32.393 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: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -514.223923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.223923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.223923 (E_RNA) where: Base-Base interactions energy: -347.953 where: short stacking energy: -142.581 Base-Backbone interact. energy: -0.319 local terms energy: -165.951621 where: bonds (distance) C4'-P energy: -42.965 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -33.650 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: 181 Temperature: 1.300000 Total energy: -357.825690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.825690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.825690 (E_RNA) where: Base-Base interactions energy: -204.848 where: short stacking energy: -120.850 Base-Backbone interact. energy: 0.090 local terms energy: -153.067461 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -43.246 flat angles C4'-P-C4' energy: -43.388 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -10.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -330.094253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.094253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.094253 (E_RNA) where: Base-Base interactions energy: -182.853 where: short stacking energy: -104.005 Base-Backbone interact. energy: -1.902 local terms energy: -145.338974 where: bonds (distance) C4'-P energy: -40.514 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -39.790 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: 1.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -950.199996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.199996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.199996 (E_RNA) where: Base-Base interactions energy: -661.163 where: short stacking energy: -273.472 Base-Backbone interact. energy: -0.662 local terms energy: -288.374511 where: bonds (distance) C4'-P energy: -47.171 bonds (distance) P-C4' energy: -47.419 flat angles C4'-P-C4' energy: -65.336 flat angles P-C4'-P energy: -46.316 tors. eta vs tors. theta energy: -82.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -881.582194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.582194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.582194 (E_RNA) where: Base-Base interactions energy: -611.506 where: short stacking energy: -264.604 Base-Backbone interact. energy: -0.156 local terms energy: -269.920196 where: bonds (distance) C4'-P energy: -48.889 bonds (distance) P-C4' energy: -51.871 flat angles C4'-P-C4' energy: -56.073 flat angles P-C4'-P energy: -40.565 tors. eta vs tors. theta energy: -72.523 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: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -841.290910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.290910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.290910 (E_RNA) where: Base-Base interactions energy: -585.066 where: short stacking energy: -252.431 Base-Backbone interact. energy: -1.374 local terms energy: -254.851307 where: bonds (distance) C4'-P energy: -45.920 bonds (distance) P-C4' energy: -50.064 flat angles C4'-P-C4' energy: -58.095 flat angles P-C4'-P energy: -30.558 tors. eta vs tors. theta energy: -70.214 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: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -781.304188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.304188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.304188 (E_RNA) where: Base-Base interactions energy: -534.982 where: short stacking energy: -223.075 Base-Backbone interact. energy: 0.917 local terms energy: -247.239280 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -53.564 flat angles C4'-P-C4' energy: -54.906 flat angles P-C4'-P energy: -43.473 tors. eta vs tors. theta energy: -55.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -655.843217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.843217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.843217 (E_RNA) where: Base-Base interactions energy: -428.612 where: short stacking energy: -178.468 Base-Backbone interact. energy: -1.699 local terms energy: -225.531529 where: bonds (distance) C4'-P energy: -40.603 bonds (distance) P-C4' energy: -55.926 flat angles C4'-P-C4' energy: -52.890 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -633.521573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.521573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.521573 (E_RNA) where: Base-Base interactions energy: -416.279 where: short stacking energy: -189.953 Base-Backbone interact. energy: -4.332 local terms energy: -212.910497 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -49.728 flat angles C4'-P-C4' energy: -41.010 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -489.384282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.384282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.384282 (E_RNA) where: Base-Base interactions energy: -292.926 where: short stacking energy: -132.903 Base-Backbone interact. energy: -1.432 local terms energy: -195.026174 where: bonds (distance) C4'-P energy: -47.813 bonds (distance) P-C4' energy: -51.988 flat angles C4'-P-C4' energy: -46.270 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -21.691 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: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -507.909169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.909169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.909169 (E_RNA) where: Base-Base interactions energy: -316.893 where: short stacking energy: -144.183 Base-Backbone interact. energy: -1.008 local terms energy: -190.007474 where: bonds (distance) C4'-P energy: -40.972 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -46.797 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -36.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -326.349251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.349251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.349251 (E_RNA) where: Base-Base interactions energy: -154.068 where: short stacking energy: -90.547 Base-Backbone interact. energy: 0.117 local terms energy: -172.397823 where: bonds (distance) C4'-P energy: -51.198 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -18.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -339.056705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.056705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.056705 (E_RNA) where: Base-Base interactions energy: -184.281 where: short stacking energy: -108.153 Base-Backbone interact. energy: -0.374 local terms energy: -154.402189 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -47.536 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -8.289 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: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -943.197810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.197810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.197810 (E_RNA) where: Base-Base interactions energy: -652.120 where: short stacking energy: -285.319 Base-Backbone interact. energy: -0.216 local terms energy: -290.861865 where: bonds (distance) C4'-P energy: -47.729 bonds (distance) P-C4' energy: -55.202 flat angles C4'-P-C4' energy: -60.246 flat angles P-C4'-P energy: -43.819 tors. eta vs tors. theta energy: -83.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -876.796919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.796919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.796919 (E_RNA) where: Base-Base interactions energy: -617.791 where: short stacking energy: -258.983 Base-Backbone interact. energy: -3.236 local terms energy: -255.769934 where: bonds (distance) C4'-P energy: -48.225 bonds (distance) P-C4' energy: -43.099 flat angles C4'-P-C4' energy: -55.280 flat angles P-C4'-P energy: -36.998 tors. eta vs tors. theta energy: -72.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -858.572604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.572604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.572604 (E_RNA) where: Base-Base interactions energy: -592.405 where: short stacking energy: -266.652 Base-Backbone interact. energy: 0.756 local terms energy: -266.923847 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -47.138 flat angles C4'-P-C4' energy: -56.972 flat angles P-C4'-P energy: -39.563 tors. eta vs tors. theta energy: -78.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -828.898664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.898664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.898664 (E_RNA) where: Base-Base interactions energy: -573.278 where: short stacking energy: -246.523 Base-Backbone interact. energy: -0.757 local terms energy: -254.863813 where: bonds (distance) C4'-P energy: -47.338 bonds (distance) P-C4' energy: -40.592 flat angles C4'-P-C4' energy: -55.997 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -73.902 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: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -668.818652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.818652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.818652 (E_RNA) where: Base-Base interactions energy: -449.895 where: short stacking energy: -197.590 Base-Backbone interact. energy: 0.825 local terms energy: -219.748920 where: bonds (distance) C4'-P energy: -46.861 bonds (distance) P-C4' energy: -41.188 flat angles C4'-P-C4' energy: -52.043 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -656.889210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.889210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.889210 (E_RNA) where: Base-Base interactions energy: -425.909 where: short stacking energy: -203.817 Base-Backbone interact. energy: -0.932 local terms energy: -230.047604 where: bonds (distance) C4'-P energy: -44.489 bonds (distance) P-C4' energy: -55.940 flat angles C4'-P-C4' energy: -41.321 flat angles P-C4'-P energy: -35.745 tors. eta vs tors. theta energy: -52.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -522.648701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.648701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.648701 (E_RNA) where: Base-Base interactions energy: -327.022 where: short stacking energy: -142.248 Base-Backbone interact. energy: -0.744 local terms energy: -194.882585 where: bonds (distance) C4'-P energy: -51.754 bonds (distance) P-C4' energy: -44.192 flat angles C4'-P-C4' energy: -40.157 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -28.609 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: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -516.813830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.813830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.813830 (E_RNA) where: Base-Base interactions energy: -323.239 where: short stacking energy: -162.308 Base-Backbone interact. energy: -2.422 local terms energy: -191.153077 where: bonds (distance) C4'-P energy: -48.057 bonds (distance) P-C4' energy: -48.549 flat angles C4'-P-C4' energy: -39.893 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -31.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -323.674610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.674610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.674610 (E_RNA) where: Base-Base interactions energy: -149.994 where: short stacking energy: -80.882 Base-Backbone interact. energy: 0.319 local terms energy: -173.999561 where: bonds (distance) C4'-P energy: -36.109 bonds (distance) P-C4' energy: -44.621 flat angles C4'-P-C4' energy: -47.356 flat angles P-C4'-P energy: -35.526 tors. eta vs tors. theta energy: -10.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -360.857268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.857268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.857268 (E_RNA) where: Base-Base interactions energy: -195.794 where: short stacking energy: -111.087 Base-Backbone interact. energy: -0.196 local terms energy: -164.867121 where: bonds (distance) C4'-P energy: -46.574 bonds (distance) P-C4' energy: -46.231 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -11.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -938.800244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.800244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.800244 (E_RNA) where: Base-Base interactions energy: -654.754 where: short stacking energy: -291.419 Base-Backbone interact. energy: -1.184 local terms energy: -282.862161 where: bonds (distance) C4'-P energy: -51.551 bonds (distance) P-C4' energy: -46.058 flat angles C4'-P-C4' energy: -60.263 flat angles P-C4'-P energy: -39.994 tors. eta vs tors. theta energy: -84.996 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: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -876.031538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.031538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.031538 (E_RNA) where: Base-Base interactions energy: -612.725 where: short stacking energy: -267.939 Base-Backbone interact. energy: -1.771 local terms energy: -261.535526 where: bonds (distance) C4'-P energy: -46.039 bonds (distance) P-C4' energy: -45.793 flat angles C4'-P-C4' energy: -59.694 flat angles P-C4'-P energy: -32.624 tors. eta vs tors. theta energy: -77.386 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: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -848.596749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.596749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.596749 (E_RNA) where: Base-Base interactions energy: -570.435 where: short stacking energy: -243.575 Base-Backbone interact. energy: -0.971 local terms energy: -277.190765 where: bonds (distance) C4'-P energy: -59.215 bonds (distance) P-C4' energy: -50.267 flat angles C4'-P-C4' energy: -54.173 flat angles P-C4'-P energy: -37.040 tors. eta vs tors. theta energy: -76.496 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: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -836.744163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.744163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.744163 (E_RNA) where: Base-Base interactions energy: -567.920 where: short stacking energy: -251.388 Base-Backbone interact. energy: -1.201 local terms energy: -267.623344 where: bonds (distance) C4'-P energy: -48.525 bonds (distance) P-C4' energy: -55.779 flat angles C4'-P-C4' energy: -48.883 flat angles P-C4'-P energy: -41.059 tors. eta vs tors. theta energy: -73.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -659.759682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.759682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.759682 (E_RNA) where: Base-Base interactions energy: -433.248 where: short stacking energy: -194.636 Base-Backbone interact. energy: -0.351 local terms energy: -226.160329 where: bonds (distance) C4'-P energy: -50.121 bonds (distance) P-C4' energy: -45.364 flat angles C4'-P-C4' energy: -48.396 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -54.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -629.330550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.330550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.330550 (E_RNA) where: Base-Base interactions energy: -419.362 where: short stacking energy: -191.800 Base-Backbone interact. energy: -2.102 local terms energy: -207.865939 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -42.261 flat angles C4'-P-C4' energy: -51.026 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -45.099 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: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -511.076729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.076729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.076729 (E_RNA) where: Base-Base interactions energy: -307.568 where: short stacking energy: -164.033 Base-Backbone interact. energy: 2.415 local terms energy: -205.924158 where: bonds (distance) C4'-P energy: -38.562 bonds (distance) P-C4' energy: -48.456 flat angles C4'-P-C4' energy: -53.883 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -32.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -541.050069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.050069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.050069 (E_RNA) where: Base-Base interactions energy: -356.612 where: short stacking energy: -179.569 Base-Backbone interact. energy: 1.139 local terms energy: -185.577079 where: bonds (distance) C4'-P energy: -43.965 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -47.944 flat angles P-C4'-P energy: -24.022 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: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -378.811503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.811503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.811503 (E_RNA) where: Base-Base interactions energy: -205.324 where: short stacking energy: -122.913 Base-Backbone interact. energy: -1.441 local terms energy: -172.046461 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -54.865 flat angles C4'-P-C4' energy: -48.221 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -17.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -299.823806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.823806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.823806 (E_RNA) where: Base-Base interactions energy: -161.503 where: short stacking energy: -78.894 Base-Backbone interact. energy: -0.467 local terms energy: -137.853651 where: bonds (distance) C4'-P energy: -39.882 bonds (distance) P-C4' energy: -46.738 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -23.580 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: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -945.440964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.440964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.440964 (E_RNA) where: Base-Base interactions energy: -657.641 where: short stacking energy: -289.675 Base-Backbone interact. energy: -0.893 local terms energy: -286.907301 where: bonds (distance) C4'-P energy: -49.561 bonds (distance) P-C4' energy: -45.911 flat angles C4'-P-C4' energy: -61.794 flat angles P-C4'-P energy: -40.768 tors. eta vs tors. theta energy: -88.873 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: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -867.599852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.599852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.599852 (E_RNA) where: Base-Base interactions energy: -593.348 where: short stacking energy: -267.395 Base-Backbone interact. energy: -2.455 local terms energy: -271.796762 where: bonds (distance) C4'-P energy: -48.282 bonds (distance) P-C4' energy: -49.085 flat angles C4'-P-C4' energy: -59.207 flat angles P-C4'-P energy: -40.731 tors. eta vs tors. theta energy: -74.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -824.287796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.287796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.287796 (E_RNA) where: Base-Base interactions energy: -580.969 where: short stacking energy: -253.640 Base-Backbone interact. energy: -1.701 local terms energy: -241.617834 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -50.485 flat angles C4'-P-C4' energy: -51.395 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -72.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -795.817141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.817141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.817141 (E_RNA) where: Base-Base interactions energy: -551.291 where: short stacking energy: -245.950 Base-Backbone interact. energy: 0.847 local terms energy: -245.373310 where: bonds (distance) C4'-P energy: -46.978 bonds (distance) P-C4' energy: -46.709 flat angles C4'-P-C4' energy: -43.720 flat angles P-C4'-P energy: -40.003 tors. eta vs tors. theta energy: -67.963 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: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -672.857864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.857864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.857864 (E_RNA) where: Base-Base interactions energy: -445.219 where: short stacking energy: -188.439 Base-Backbone interact. energy: 0.118 local terms energy: -227.756142 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -47.415 flat angles C4'-P-C4' energy: -45.278 flat angles P-C4'-P energy: -38.149 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -614.923561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.923561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.923561 (E_RNA) where: Base-Base interactions energy: -401.320 where: short stacking energy: -164.482 Base-Backbone interact. energy: -3.280 local terms energy: -210.323580 where: bonds (distance) C4'-P energy: -49.147 bonds (distance) P-C4' energy: -51.554 flat angles C4'-P-C4' energy: -51.151 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -33.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -535.935409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.935409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.935409 (E_RNA) where: Base-Base interactions energy: -354.630 where: short stacking energy: -164.379 Base-Backbone interact. energy: 1.203 local terms energy: -182.509005 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -51.762 flat angles C4'-P-C4' energy: -46.318 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -32.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -512.552807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.552807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.552807 (E_RNA) where: Base-Base interactions energy: -317.096 where: short stacking energy: -140.662 Base-Backbone interact. energy: 0.227 local terms energy: -195.684576 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -50.367 flat angles C4'-P-C4' energy: -42.648 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -26.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -335.513531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.513531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.513531 (E_RNA) where: Base-Base interactions energy: -180.259 where: short stacking energy: -97.744 Base-Backbone interact. energy: 1.101 local terms energy: -156.355427 where: bonds (distance) C4'-P energy: -41.200 bonds (distance) P-C4' energy: -46.984 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -6.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -318.164031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.164031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.164031 (E_RNA) where: Base-Base interactions energy: -151.936 where: short stacking energy: -82.619 Base-Backbone interact. energy: -1.809 local terms energy: -164.419345 where: bonds (distance) C4'-P energy: -47.431 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -45.272 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -9.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -948.306723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.306723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.306723 (E_RNA) where: Base-Base interactions energy: -669.366 where: short stacking energy: -294.405 Base-Backbone interact. energy: -1.528 local terms energy: -277.412487 where: bonds (distance) C4'-P energy: -45.314 bonds (distance) P-C4' energy: -54.865 flat angles C4'-P-C4' energy: -48.522 flat angles P-C4'-P energy: -37.045 tors. eta vs tors. theta energy: -91.666 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: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -884.058414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.058414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.058414 (E_RNA) where: Base-Base interactions energy: -615.054 where: short stacking energy: -270.743 Base-Backbone interact. energy: 1.548 local terms energy: -270.552224 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -52.486 flat angles C4'-P-C4' energy: -51.417 flat angles P-C4'-P energy: -43.336 tors. eta vs tors. theta energy: -78.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -831.167073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.167073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.167073 (E_RNA) where: Base-Base interactions energy: -584.378 where: short stacking energy: -251.911 Base-Backbone interact. energy: 0.768 local terms energy: -247.557202 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -43.237 flat angles C4'-P-C4' energy: -57.140 flat angles P-C4'-P energy: -34.243 tors. eta vs tors. theta energy: -71.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -809.778459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.778459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.778459 (E_RNA) where: Base-Base interactions energy: -560.730 where: short stacking energy: -240.036 Base-Backbone interact. energy: 1.752 local terms energy: -250.800668 where: bonds (distance) C4'-P energy: -49.478 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -56.663 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -65.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -681.724635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.724635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.724635 (E_RNA) where: Base-Base interactions energy: -451.845 where: short stacking energy: -207.255 Base-Backbone interact. energy: -1.297 local terms energy: -228.583045 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -51.358 flat angles C4'-P-C4' energy: -53.851 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -53.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -616.845891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.845891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.845891 (E_RNA) where: Base-Base interactions energy: -426.652 where: short stacking energy: -185.601 Base-Backbone interact. energy: -2.273 local terms energy: -187.921311 where: bonds (distance) C4'-P energy: -39.594 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -49.364 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -34.198 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: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -506.549428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.549428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.549428 (E_RNA) where: Base-Base interactions energy: -314.938 where: short stacking energy: -143.131 Base-Backbone interact. energy: -0.043 local terms energy: -191.568099 where: bonds (distance) C4'-P energy: -34.061 bonds (distance) P-C4' energy: -49.831 flat angles C4'-P-C4' energy: -49.461 flat angles P-C4'-P energy: -31.807 tors. eta vs tors. theta energy: -26.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -545.960480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.960480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.960480 (E_RNA) where: Base-Base interactions energy: -335.866 where: short stacking energy: -163.651 Base-Backbone interact. energy: -0.495 local terms energy: -209.599617 where: bonds (distance) C4'-P energy: -40.336 bonds (distance) P-C4' energy: -45.739 flat angles C4'-P-C4' energy: -44.364 flat angles P-C4'-P energy: -35.361 tors. eta vs tors. theta energy: -43.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -399.063418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.063418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.063418 (E_RNA) where: Base-Base interactions energy: -223.988 where: short stacking energy: -145.219 Base-Backbone interact. energy: -0.007 local terms energy: -175.068723 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -45.729 flat angles C4'-P-C4' energy: -40.617 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -26.182 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: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -337.193356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.193356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.193356 (E_RNA) where: Base-Base interactions energy: -170.987 where: short stacking energy: -91.576 Base-Backbone interact. energy: 1.559 local terms energy: -167.765301 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -39.514 flat angles C4'-P-C4' energy: -45.512 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: -12.987 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: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -957.558817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.558817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.558817 (E_RNA) where: Base-Base interactions energy: -675.527 where: short stacking energy: -291.593 Base-Backbone interact. energy: -0.035 local terms energy: -281.996619 where: bonds (distance) C4'-P energy: -47.312 bonds (distance) P-C4' energy: -44.954 flat angles C4'-P-C4' energy: -57.997 flat angles P-C4'-P energy: -44.174 tors. eta vs tors. theta energy: -87.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -870.098281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.098281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.098281 (E_RNA) where: Base-Base interactions energy: -598.596 where: short stacking energy: -243.650 Base-Backbone interact. energy: -2.307 local terms energy: -269.195751 where: bonds (distance) C4'-P energy: -50.046 bonds (distance) P-C4' energy: -52.181 flat angles C4'-P-C4' energy: -59.993 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -71.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -828.735393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.735393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.735393 (E_RNA) where: Base-Base interactions energy: -571.491 where: short stacking energy: -251.286 Base-Backbone interact. energy: 0.360 local terms energy: -257.604221 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -47.871 flat angles C4'-P-C4' energy: -55.182 flat angles P-C4'-P energy: -45.623 tors. eta vs tors. theta energy: -64.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -810.231581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.231581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.231581 (E_RNA) where: Base-Base interactions energy: -558.152 where: short stacking energy: -231.993 Base-Backbone interact. energy: -0.798 local terms energy: -251.281672 where: bonds (distance) C4'-P energy: -49.407 bonds (distance) P-C4' energy: -47.677 flat angles C4'-P-C4' energy: -53.075 flat angles P-C4'-P energy: -36.322 tors. eta vs tors. theta energy: -64.799 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: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -684.881310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.881310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.881310 (E_RNA) where: Base-Base interactions energy: -436.171 where: short stacking energy: -184.983 Base-Backbone interact. energy: -1.324 local terms energy: -247.386439 where: bonds (distance) C4'-P energy: -61.586 bonds (distance) P-C4' energy: -62.036 flat angles C4'-P-C4' energy: -44.171 flat angles P-C4'-P energy: -31.566 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -657.306453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.306453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.306453 (E_RNA) where: Base-Base interactions energy: -424.443 where: short stacking energy: -184.771 Base-Backbone interact. energy: 1.185 local terms energy: -234.047578 where: bonds (distance) C4'-P energy: -50.858 bonds (distance) P-C4' energy: -49.890 flat angles C4'-P-C4' energy: -51.709 flat angles P-C4'-P energy: -34.322 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -538.578578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.578578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.578578 (E_RNA) where: Base-Base interactions energy: -333.609 where: short stacking energy: -174.328 Base-Backbone interact. energy: -0.831 local terms energy: -204.138490 where: bonds (distance) C4'-P energy: -40.197 bonds (distance) P-C4' energy: -55.791 flat angles C4'-P-C4' energy: -43.929 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -39.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -531.351905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.351905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.351905 (E_RNA) where: Base-Base interactions energy: -325.300 where: short stacking energy: -145.798 Base-Backbone interact. energy: -0.385 local terms energy: -205.666881 where: bonds (distance) C4'-P energy: -47.664 bonds (distance) P-C4' energy: -53.857 flat angles C4'-P-C4' energy: -46.859 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -34.691 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: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -382.725405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.725405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.725405 (E_RNA) where: Base-Base interactions energy: -216.817 where: short stacking energy: -113.053 Base-Backbone interact. energy: -1.489 local terms energy: -164.420066 where: bonds (distance) C4'-P energy: -47.743 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -13.848 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: 187 Temperature: 1.350000 Total energy: -377.977344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.977344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.977344 (E_RNA) where: Base-Base interactions energy: -214.891 where: short stacking energy: -97.240 Base-Backbone interact. energy: -1.335 local terms energy: -161.751236 where: bonds (distance) C4'-P energy: -44.657 bonds (distance) P-C4' energy: -37.895 flat angles C4'-P-C4' energy: -43.943 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -9.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -944.475365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.475365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.475365 (E_RNA) where: Base-Base interactions energy: -652.840 where: short stacking energy: -287.362 Base-Backbone interact. energy: -0.885 local terms energy: -290.750667 where: bonds (distance) C4'-P energy: -54.681 bonds (distance) P-C4' energy: -48.274 flat angles C4'-P-C4' energy: -58.641 flat angles P-C4'-P energy: -37.828 tors. eta vs tors. theta energy: -91.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -856.453018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.453018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.453018 (E_RNA) where: Base-Base interactions energy: -589.311 where: short stacking energy: -253.832 Base-Backbone interact. energy: 1.441 local terms energy: -268.583641 where: bonds (distance) C4'-P energy: -47.278 bonds (distance) P-C4' energy: -56.543 flat angles C4'-P-C4' energy: -59.425 flat angles P-C4'-P energy: -37.697 tors. eta vs tors. theta energy: -67.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -853.727139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.727139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.727139 (E_RNA) where: Base-Base interactions energy: -591.724 where: short stacking energy: -251.410 Base-Backbone interact. energy: -1.591 local terms energy: -260.412268 where: bonds (distance) C4'-P energy: -51.075 bonds (distance) P-C4' energy: -48.504 flat angles C4'-P-C4' energy: -54.771 flat angles P-C4'-P energy: -40.961 tors. eta vs tors. theta energy: -65.102 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: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -821.821672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.821672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.821672 (E_RNA) where: Base-Base interactions energy: -569.307 where: short stacking energy: -242.730 Base-Backbone interact. energy: -0.321 local terms energy: -252.193215 where: bonds (distance) C4'-P energy: -49.458 bonds (distance) P-C4' energy: -44.172 flat angles C4'-P-C4' energy: -50.588 flat angles P-C4'-P energy: -41.268 tors. eta vs tors. theta energy: -66.708 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: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -724.944813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.944813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.944813 (E_RNA) where: Base-Base interactions energy: -498.963 where: short stacking energy: -236.550 Base-Backbone interact. energy: 0.877 local terms energy: -226.858946 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -46.909 flat angles C4'-P-C4' energy: -49.047 flat angles P-C4'-P energy: -31.932 tors. eta vs tors. theta energy: -60.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -617.026953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.026953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.026953 (E_RNA) where: Base-Base interactions energy: -409.059 where: short stacking energy: -182.257 Base-Backbone interact. energy: 0.024 local terms energy: -207.991688 where: bonds (distance) C4'-P energy: -51.129 bonds (distance) P-C4' energy: -51.463 flat angles C4'-P-C4' energy: -42.921 flat angles P-C4'-P energy: -31.419 tors. eta vs tors. theta energy: -31.060 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: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -539.750664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.750664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.750664 (E_RNA) where: Base-Base interactions energy: -367.380 where: short stacking energy: -182.270 Base-Backbone interact. energy: -0.658 local terms energy: -171.713035 where: bonds (distance) C4'-P energy: -34.120 bonds (distance) P-C4' energy: -36.550 flat angles C4'-P-C4' energy: -39.818 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -41.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -480.390384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.390384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.390384 (E_RNA) where: Base-Base interactions energy: -300.396 where: short stacking energy: -131.744 Base-Backbone interact. energy: -0.651 local terms energy: -179.342875 where: bonds (distance) C4'-P energy: -50.074 bonds (distance) P-C4' energy: -46.490 flat angles C4'-P-C4' energy: -42.183 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -23.690 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: 9, replica: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -368.662611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.662611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.662611 (E_RNA) where: Base-Base interactions energy: -209.396 where: short stacking energy: -104.831 Base-Backbone interact. energy: -1.690 local terms energy: -157.576506 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -44.880 flat angles C4'-P-C4' energy: -44.141 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -19.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -370.973698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.973698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.973698 (E_RNA) where: Base-Base interactions energy: -201.332 where: short stacking energy: -122.585 Base-Backbone interact. energy: -1.312 local terms energy: -168.329204 where: bonds (distance) C4'-P energy: -31.930 bonds (distance) P-C4' energy: -42.067 flat angles C4'-P-C4' energy: -47.903 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -17.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -943.505272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.505272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.505272 (E_RNA) where: Base-Base interactions energy: -660.397 where: short stacking energy: -287.386 Base-Backbone interact. energy: -1.090 local terms energy: -282.017738 where: bonds (distance) C4'-P energy: -52.704 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -58.289 flat angles P-C4'-P energy: -35.921 tors. eta vs tors. theta energy: -91.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -861.596616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.596616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.596616 (E_RNA) where: Base-Base interactions energy: -580.628 where: short stacking energy: -257.819 Base-Backbone interact. energy: -1.014 local terms energy: -279.954895 where: bonds (distance) C4'-P energy: -53.313 bonds (distance) P-C4' energy: -57.511 flat angles C4'-P-C4' energy: -57.864 flat angles P-C4'-P energy: -32.413 tors. eta vs tors. theta energy: -78.854 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: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -859.884407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.884407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.884407 (E_RNA) where: Base-Base interactions energy: -582.252 where: short stacking energy: -257.731 Base-Backbone interact. energy: -1.519 local terms energy: -276.113736 where: bonds (distance) C4'-P energy: -55.787 bonds (distance) P-C4' energy: -55.150 flat angles C4'-P-C4' energy: -55.499 flat angles P-C4'-P energy: -38.016 tors. eta vs tors. theta energy: -71.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -814.817528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.817528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.817528 (E_RNA) where: Base-Base interactions energy: -561.508 where: short stacking energy: -233.138 Base-Backbone interact. energy: -2.239 local terms energy: -251.070484 where: bonds (distance) C4'-P energy: -46.595 bonds (distance) P-C4' energy: -54.304 flat angles C4'-P-C4' energy: -47.033 flat angles P-C4'-P energy: -36.233 tors. eta vs tors. theta energy: -66.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -737.036547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.036547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.036547 (E_RNA) where: Base-Base interactions energy: -494.698 where: short stacking energy: -233.083 Base-Backbone interact. energy: -0.804 local terms energy: -241.534312 where: bonds (distance) C4'-P energy: -43.441 bonds (distance) P-C4' energy: -52.459 flat angles C4'-P-C4' energy: -50.174 flat angles P-C4'-P energy: -38.869 tors. eta vs tors. theta energy: -56.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -633.034197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.034197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.034197 (E_RNA) where: Base-Base interactions energy: -419.435 where: short stacking energy: -186.905 Base-Backbone interact. energy: 0.768 local terms energy: -214.367274 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -45.988 flat angles C4'-P-C4' energy: -39.243 flat angles P-C4'-P energy: -40.550 tors. eta vs tors. theta energy: -45.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -530.387197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.387197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.387197 (E_RNA) where: Base-Base interactions energy: -318.916 where: short stacking energy: -158.545 Base-Backbone interact. energy: 2.701 local terms energy: -214.173026 where: bonds (distance) C4'-P energy: -57.091 bonds (distance) P-C4' energy: -49.974 flat angles C4'-P-C4' energy: -49.504 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -31.146 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: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -491.674980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.674980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.674980 (E_RNA) where: Base-Base interactions energy: -317.878 where: short stacking energy: -140.016 Base-Backbone interact. energy: 1.150 local terms energy: -174.947147 where: bonds (distance) C4'-P energy: -50.681 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -38.008 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -17.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -304.892513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.892513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.892513 (E_RNA) where: Base-Base interactions energy: -156.928 where: short stacking energy: -92.653 Base-Backbone interact. energy: 0.402 local terms energy: -148.366414 where: bonds (distance) C4'-P energy: -37.928 bonds (distance) P-C4' energy: -52.579 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -1.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -370.082106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.082106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.082106 (E_RNA) where: Base-Base interactions energy: -220.727 where: short stacking energy: -107.088 Base-Backbone interact. energy: 1.664 local terms energy: -151.019325 where: bonds (distance) C4'-P energy: -51.115 bonds (distance) P-C4' energy: -37.190 flat angles C4'-P-C4' energy: -42.762 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -2.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -938.979303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.979303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.979303 (E_RNA) where: Base-Base interactions energy: -651.946 where: short stacking energy: -288.225 Base-Backbone interact. energy: -0.318 local terms energy: -286.715392 where: bonds (distance) C4'-P energy: -48.453 bonds (distance) P-C4' energy: -49.352 flat angles C4'-P-C4' energy: -57.172 flat angles P-C4'-P energy: -39.801 tors. eta vs tors. theta energy: -91.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -880.354829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.354829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.354829 (E_RNA) where: Base-Base interactions energy: -593.577 where: short stacking energy: -261.332 Base-Backbone interact. energy: -1.076 local terms energy: -285.701223 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -59.906 flat angles C4'-P-C4' energy: -57.992 flat angles P-C4'-P energy: -48.456 tors. eta vs tors. theta energy: -72.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -842.150282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.150282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.150282 (E_RNA) where: Base-Base interactions energy: -573.214 where: short stacking energy: -250.971 Base-Backbone interact. energy: -1.538 local terms energy: -267.398045 where: bonds (distance) C4'-P energy: -56.184 bonds (distance) P-C4' energy: -46.883 flat angles C4'-P-C4' energy: -59.389 flat angles P-C4'-P energy: -34.872 tors. eta vs tors. theta energy: -70.071 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: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -804.613871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.613871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.613871 (E_RNA) where: Base-Base interactions energy: -555.121 where: short stacking energy: -236.572 Base-Backbone interact. energy: -0.808 local terms energy: -248.685073 where: bonds (distance) C4'-P energy: -36.488 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -59.102 flat angles P-C4'-P energy: -37.337 tors. eta vs tors. theta energy: -71.714 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: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -707.509725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.509725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.509725 (E_RNA) where: Base-Base interactions energy: -470.103 where: short stacking energy: -214.560 Base-Backbone interact. energy: 0.080 local terms energy: -237.487040 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -56.695 flat angles C4'-P-C4' energy: -49.034 flat angles P-C4'-P energy: -38.413 tors. eta vs tors. theta energy: -50.577 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: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -647.688778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.688778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.688778 (E_RNA) where: Base-Base interactions energy: -438.520 where: short stacking energy: -179.594 Base-Backbone interact. energy: -2.567 local terms energy: -206.601336 where: bonds (distance) C4'-P energy: -48.967 bonds (distance) P-C4' energy: -47.728 flat angles C4'-P-C4' energy: -53.954 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -38.033 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: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -514.255185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.255185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.255185 (E_RNA) where: Base-Base interactions energy: -323.689 where: short stacking energy: -162.963 Base-Backbone interact. energy: -0.532 local terms energy: -190.034288 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -46.221 flat angles C4'-P-C4' energy: -47.799 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -29.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -495.305022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.305022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.305022 (E_RNA) where: Base-Base interactions energy: -318.966 where: short stacking energy: -145.028 Base-Backbone interact. energy: -0.233 local terms energy: -176.105713 where: bonds (distance) C4'-P energy: -49.862 bonds (distance) P-C4' energy: -43.156 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -20.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -382.877418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.877418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.877418 (E_RNA) where: Base-Base interactions energy: -199.521 where: short stacking energy: -114.285 Base-Backbone interact. energy: 0.299 local terms energy: -183.655391 where: bonds (distance) C4'-P energy: -41.003 bonds (distance) P-C4' energy: -55.088 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -36.448 tors. eta vs tors. theta energy: -16.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -298.340469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.340469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.340469 (E_RNA) where: Base-Base interactions energy: -153.940 where: short stacking energy: -85.956 Base-Backbone interact. energy: -1.120 local terms energy: -143.280047 where: bonds (distance) C4'-P energy: -35.276 bonds (distance) P-C4' energy: -50.057 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: 1.579 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: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -930.953953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.953953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.953953 (E_RNA) where: Base-Base interactions energy: -652.375 where: short stacking energy: -273.490 Base-Backbone interact. energy: -1.249 local terms energy: -277.330087 where: bonds (distance) C4'-P energy: -51.056 bonds (distance) P-C4' energy: -55.850 flat angles C4'-P-C4' energy: -46.566 flat angles P-C4'-P energy: -37.552 tors. eta vs tors. theta energy: -86.306 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: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -847.487475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.487475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.487475 (E_RNA) where: Base-Base interactions energy: -585.203 where: short stacking energy: -246.540 Base-Backbone interact. energy: -1.538 local terms energy: -260.746584 where: bonds (distance) C4'-P energy: -49.644 bonds (distance) P-C4' energy: -48.542 flat angles C4'-P-C4' energy: -57.402 flat angles P-C4'-P energy: -33.880 tors. eta vs tors. theta energy: -71.278 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: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -845.605589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.605589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.605589 (E_RNA) where: Base-Base interactions energy: -564.082 where: short stacking energy: -260.220 Base-Backbone interact. energy: -3.853 local terms energy: -277.670883 where: bonds (distance) C4'-P energy: -52.923 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -61.171 flat angles P-C4'-P energy: -39.870 tors. eta vs tors. theta energy: -82.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -793.059424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.059424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.059424 (E_RNA) where: Base-Base interactions energy: -544.029 where: short stacking energy: -238.432 Base-Backbone interact. energy: -0.302 local terms energy: -248.728199 where: bonds (distance) C4'-P energy: -47.844 bonds (distance) P-C4' energy: -48.853 flat angles C4'-P-C4' energy: -58.252 flat angles P-C4'-P energy: -28.424 tors. eta vs tors. theta energy: -65.355 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: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -693.822089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.822089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.822089 (E_RNA) where: Base-Base interactions energy: -446.619 where: short stacking energy: -211.699 Base-Backbone interact. energy: -1.091 local terms energy: -246.111855 where: bonds (distance) C4'-P energy: -52.380 bonds (distance) P-C4' energy: -48.839 flat angles C4'-P-C4' energy: -51.731 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -59.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -659.407176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.407176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.407176 (E_RNA) where: Base-Base interactions energy: -437.620 where: short stacking energy: -183.034 Base-Backbone interact. energy: -1.034 local terms energy: -220.753635 where: bonds (distance) C4'-P energy: -51.447 bonds (distance) P-C4' energy: -46.329 flat angles C4'-P-C4' energy: -52.030 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -42.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -488.667498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.667498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.667498 (E_RNA) where: Base-Base interactions energy: -302.283 where: short stacking energy: -141.332 Base-Backbone interact. energy: -0.316 local terms energy: -186.068485 where: bonds (distance) C4'-P energy: -44.904 bonds (distance) P-C4' energy: -47.034 flat angles C4'-P-C4' energy: -53.774 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -9.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -479.858188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.858188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.858188 (E_RNA) where: Base-Base interactions energy: -307.391 where: short stacking energy: -148.047 Base-Backbone interact. energy: -0.229 local terms energy: -172.237630 where: bonds (distance) C4'-P energy: -40.883 bonds (distance) P-C4' energy: -43.111 flat angles C4'-P-C4' energy: -38.928 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -22.955 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: 191 Temperature: 1.300000 Total energy: -363.203176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.203176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.203176 (E_RNA) where: Base-Base interactions energy: -204.282 where: short stacking energy: -118.297 Base-Backbone interact. energy: -2.154 local terms energy: -156.767513 where: bonds (distance) C4'-P energy: -40.693 bonds (distance) P-C4' energy: -40.376 flat angles C4'-P-C4' energy: -37.102 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -12.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -291.145031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.145031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.145031 (E_RNA) where: Base-Base interactions energy: -157.171 where: short stacking energy: -91.690 Base-Backbone interact. energy: 0.209 local terms energy: -134.183215 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -39.510 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: 3.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -944.046725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.046725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.046725 (E_RNA) where: Base-Base interactions energy: -659.965 where: short stacking energy: -291.936 Base-Backbone interact. energy: -1.330 local terms energy: -282.752276 where: bonds (distance) C4'-P energy: -50.705 bonds (distance) P-C4' energy: -46.813 flat angles C4'-P-C4' energy: -56.062 flat angles P-C4'-P energy: -38.884 tors. eta vs tors. theta energy: -90.287 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: 192 Temperature: 0.950000 Total energy: -857.039670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.039670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.039670 (E_RNA) where: Base-Base interactions energy: -588.285 where: short stacking energy: -259.853 Base-Backbone interact. energy: -0.059 local terms energy: -268.696005 where: bonds (distance) C4'-P energy: -45.330 bonds (distance) P-C4' energy: -55.092 flat angles C4'-P-C4' energy: -56.498 flat angles P-C4'-P energy: -37.308 tors. eta vs tors. theta energy: -74.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -840.636756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.636756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.636756 (E_RNA) where: Base-Base interactions energy: -579.434 where: short stacking energy: -257.435 Base-Backbone interact. energy: 1.393 local terms energy: -262.595264 where: bonds (distance) C4'-P energy: -49.227 bonds (distance) P-C4' energy: -48.401 flat angles C4'-P-C4' energy: -58.550 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -73.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -809.101482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.101482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.101482 (E_RNA) where: Base-Base interactions energy: -548.850 where: short stacking energy: -242.399 Base-Backbone interact. energy: -0.575 local terms energy: -259.676756 where: bonds (distance) C4'-P energy: -50.153 bonds (distance) P-C4' energy: -56.217 flat angles C4'-P-C4' energy: -54.029 flat angles P-C4'-P energy: -34.420 tors. eta vs tors. theta energy: -64.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -673.446397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.446397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.446397 (E_RNA) where: Base-Base interactions energy: -450.945 where: short stacking energy: -203.396 Base-Backbone interact. energy: -0.728 local terms energy: -221.773387 where: bonds (distance) C4'-P energy: -46.575 bonds (distance) P-C4' energy: -41.228 flat angles C4'-P-C4' energy: -52.572 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -54.148 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: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -672.397262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.397262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.397262 (E_RNA) where: Base-Base interactions energy: -446.548 where: short stacking energy: -202.742 Base-Backbone interact. energy: -0.334 local terms energy: -225.514492 where: bonds (distance) C4'-P energy: -51.978 bonds (distance) P-C4' energy: -44.737 flat angles C4'-P-C4' energy: -55.600 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -42.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -500.077466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.077466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.077466 (E_RNA) where: Base-Base interactions energy: -318.065 where: short stacking energy: -152.094 Base-Backbone interact. energy: -2.143 local terms energy: -179.869292 where: bonds (distance) C4'-P energy: -34.610 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -47.514 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -27.302 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: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -468.931260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.931260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.931260 (E_RNA) where: Base-Base interactions energy: -298.977 where: short stacking energy: -125.460 Base-Backbone interact. energy: -0.233 local terms energy: -169.721191 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -45.631 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -15.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -306.667376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.667376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.667376 (E_RNA) where: Base-Base interactions energy: -141.011 where: short stacking energy: -99.527 Base-Backbone interact. energy: 0.473 local terms energy: -166.129360 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -43.984 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -14.095 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: 10, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -334.150666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.150666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.150666 (E_RNA) where: Base-Base interactions energy: -177.533 where: short stacking energy: -89.979 Base-Backbone interact. energy: 0.661 local terms energy: -157.278789 where: bonds (distance) C4'-P energy: -36.181 bonds (distance) P-C4' energy: -46.798 flat angles C4'-P-C4' energy: -41.672 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -9.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -929.511441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.511441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.511441 (E_RNA) where: Base-Base interactions energy: -651.183 where: short stacking energy: -289.947 Base-Backbone interact. energy: -0.910 local terms energy: -277.417696 where: bonds (distance) C4'-P energy: -51.003 bonds (distance) P-C4' energy: -48.315 flat angles C4'-P-C4' energy: -57.986 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -89.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -875.222272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.222272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.222272 (E_RNA) where: Base-Base interactions energy: -617.513 where: short stacking energy: -259.460 Base-Backbone interact. energy: -0.263 local terms energy: -257.446585 where: bonds (distance) C4'-P energy: -47.638 bonds (distance) P-C4' energy: -52.996 flat angles C4'-P-C4' energy: -48.432 flat angles P-C4'-P energy: -35.070 tors. eta vs tors. theta energy: -73.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -857.178715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.178715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.178715 (E_RNA) where: Base-Base interactions energy: -600.759 where: short stacking energy: -262.685 Base-Backbone interact. energy: -0.106 local terms energy: -256.313875 where: bonds (distance) C4'-P energy: -46.409 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -52.474 flat angles P-C4'-P energy: -43.063 tors. eta vs tors. theta energy: -71.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -811.698146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.698146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.698146 (E_RNA) where: Base-Base interactions energy: -558.565 where: short stacking energy: -236.716 Base-Backbone interact. energy: 0.416 local terms energy: -253.548654 where: bonds (distance) C4'-P energy: -41.865 bonds (distance) P-C4' energy: -52.756 flat angles C4'-P-C4' energy: -50.502 flat angles P-C4'-P energy: -37.925 tors. eta vs tors. theta energy: -70.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -650.561975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.561975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.561975 (E_RNA) where: Base-Base interactions energy: -420.703 where: short stacking energy: -188.023 Base-Backbone interact. energy: -1.643 local terms energy: -228.216263 where: bonds (distance) C4'-P energy: -48.369 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -47.805 flat angles P-C4'-P energy: -42.126 tors. eta vs tors. theta energy: -45.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -637.614307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.614307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.614307 (E_RNA) where: Base-Base interactions energy: -425.231 where: short stacking energy: -189.585 Base-Backbone interact. energy: -2.685 local terms energy: -209.699064 where: bonds (distance) C4'-P energy: -39.320 bonds (distance) P-C4' energy: -48.850 flat angles C4'-P-C4' energy: -52.432 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: -36.501 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: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -478.047927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.047927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.047927 (E_RNA) where: Base-Base interactions energy: -305.300 where: short stacking energy: -133.536 Base-Backbone interact. energy: -1.581 local terms energy: -171.167734 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -52.275 flat angles C4'-P-C4' energy: -46.924 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -14.475 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: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -476.382136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.382136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.382136 (E_RNA) where: Base-Base interactions energy: -302.393 where: short stacking energy: -132.709 Base-Backbone interact. energy: 0.587 local terms energy: -174.576422 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -41.944 flat angles C4'-P-C4' energy: -41.348 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -22.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -328.750017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.750017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.750017 (E_RNA) where: Base-Base interactions energy: -160.465 where: short stacking energy: -92.621 Base-Backbone interact. energy: -1.815 local terms energy: -166.469557 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -36.477 flat angles C4'-P-C4' energy: -45.166 flat angles P-C4'-P energy: -38.952 tors. eta vs tors. theta energy: -5.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -342.485384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.485384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.485384 (E_RNA) where: Base-Base interactions energy: -190.914 where: short stacking energy: -105.347 Base-Backbone interact. energy: -0.708 local terms energy: -150.863949 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -46.720 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -0.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -938.908768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.908768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.908768 (E_RNA) where: Base-Base interactions energy: -651.643 where: short stacking energy: -289.949 Base-Backbone interact. energy: -0.636 local terms energy: -286.630259 where: bonds (distance) C4'-P energy: -51.049 bonds (distance) P-C4' energy: -50.098 flat angles C4'-P-C4' energy: -56.614 flat angles P-C4'-P energy: -38.680 tors. eta vs tors. theta energy: -90.189 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: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -878.772958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.772958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.772958 (E_RNA) where: Base-Base interactions energy: -620.208 where: short stacking energy: -267.095 Base-Backbone interact. energy: -2.882 local terms energy: -255.682912 where: bonds (distance) C4'-P energy: -53.557 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -50.855 flat angles P-C4'-P energy: -37.673 tors. eta vs tors. theta energy: -70.658 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: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -866.617474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.617474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.617474 (E_RNA) where: Base-Base interactions energy: -587.777 where: short stacking energy: -254.369 Base-Backbone interact. energy: -1.674 local terms energy: -277.166896 where: bonds (distance) C4'-P energy: -51.067 bonds (distance) P-C4' energy: -53.234 flat angles C4'-P-C4' energy: -56.700 flat angles P-C4'-P energy: -41.530 tors. eta vs tors. theta energy: -74.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -810.589312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.589312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.589312 (E_RNA) where: Base-Base interactions energy: -555.346 where: short stacking energy: -234.212 Base-Backbone interact. energy: -2.953 local terms energy: -252.289710 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -49.497 flat angles C4'-P-C4' energy: -53.119 flat angles P-C4'-P energy: -36.872 tors. eta vs tors. theta energy: -70.871 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: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -720.470079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.470079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.470079 (E_RNA) where: Base-Base interactions energy: -495.345 where: short stacking energy: -220.329 Base-Backbone interact. energy: 1.615 local terms energy: -226.739715 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -45.524 flat angles C4'-P-C4' energy: -51.077 flat angles P-C4'-P energy: -36.251 tors. eta vs tors. theta energy: -56.110 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: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -680.075239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.075239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.075239 (E_RNA) where: Base-Base interactions energy: -466.054 where: short stacking energy: -212.145 Base-Backbone interact. energy: -0.450 local terms energy: -213.571348 where: bonds (distance) C4'-P energy: -49.166 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -38.249 flat angles P-C4'-P energy: -34.850 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -526.725078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.725078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.725078 (E_RNA) where: Base-Base interactions energy: -342.107 where: short stacking energy: -147.246 Base-Backbone interact. energy: -1.157 local terms energy: -183.461295 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -37.437 flat angles C4'-P-C4' energy: -51.241 flat angles P-C4'-P energy: -31.510 tors. eta vs tors. theta energy: -32.963 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: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -478.105894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.105894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.105894 (E_RNA) where: Base-Base interactions energy: -302.398 where: short stacking energy: -129.364 Base-Backbone interact. energy: -0.666 local terms energy: -175.041834 where: bonds (distance) C4'-P energy: -34.033 bonds (distance) P-C4' energy: -56.789 flat angles C4'-P-C4' energy: -44.682 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -18.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -358.506000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.506000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.506000 (E_RNA) where: Base-Base interactions energy: -196.116 where: short stacking energy: -104.815 Base-Backbone interact. energy: -1.815 local terms energy: -160.574755 where: bonds (distance) C4'-P energy: -43.424 bonds (distance) P-C4' energy: -37.362 flat angles C4'-P-C4' energy: -45.879 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -10.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -325.745889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.745889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.745889 (E_RNA) where: Base-Base interactions energy: -180.754 where: short stacking energy: -114.560 Base-Backbone interact. energy: 0.858 local terms energy: -145.849827 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -46.021 flat angles C4'-P-C4' energy: -40.734 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -4.245 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: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -951.772970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.772970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.772970 (E_RNA) where: Base-Base interactions energy: -660.036 where: short stacking energy: -305.194 Base-Backbone interact. energy: -0.098 local terms energy: -291.639439 where: bonds (distance) C4'-P energy: -46.477 bonds (distance) P-C4' energy: -49.654 flat angles C4'-P-C4' energy: -55.974 flat angles P-C4'-P energy: -46.388 tors. eta vs tors. theta energy: -93.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -867.164750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.164750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.164750 (E_RNA) where: Base-Base interactions energy: -595.026 where: short stacking energy: -248.202 Base-Backbone interact. energy: -0.820 local terms energy: -271.318879 where: bonds (distance) C4'-P energy: -51.159 bonds (distance) P-C4' energy: -57.497 flat angles C4'-P-C4' energy: -56.725 flat angles P-C4'-P energy: -37.041 tors. eta vs tors. theta energy: -68.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -860.297446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.297446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.297446 (E_RNA) where: Base-Base interactions energy: -587.914 where: short stacking energy: -258.757 Base-Backbone interact. energy: -1.261 local terms energy: -271.121955 where: bonds (distance) C4'-P energy: -51.736 bonds (distance) P-C4' energy: -47.117 flat angles C4'-P-C4' energy: -55.574 flat angles P-C4'-P energy: -43.206 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: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -836.449826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.449826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.449826 (E_RNA) where: Base-Base interactions energy: -578.793 where: short stacking energy: -244.129 Base-Backbone interact. energy: -0.839 local terms energy: -256.817344 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -52.854 flat angles C4'-P-C4' energy: -51.490 flat angles P-C4'-P energy: -37.527 tors. eta vs tors. theta energy: -74.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -719.456794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.456794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.456794 (E_RNA) where: Base-Base interactions energy: -489.333 where: short stacking energy: -207.043 Base-Backbone interact. energy: -1.187 local terms energy: -228.936720 where: bonds (distance) C4'-P energy: -41.063 bonds (distance) P-C4' energy: -57.865 flat angles C4'-P-C4' energy: -50.536 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -50.914 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: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -634.193074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.193074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.193074 (E_RNA) where: Base-Base interactions energy: -417.661 where: short stacking energy: -193.324 Base-Backbone interact. energy: 1.141 local terms energy: -217.672685 where: bonds (distance) C4'-P energy: -38.104 bonds (distance) P-C4' energy: -48.104 flat angles C4'-P-C4' energy: -51.830 flat angles P-C4'-P energy: -32.329 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -565.841767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.841767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.841767 (E_RNA) where: Base-Base interactions energy: -362.069 where: short stacking energy: -170.760 Base-Backbone interact. energy: -0.279 local terms energy: -203.493637 where: bonds (distance) C4'-P energy: -44.485 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -39.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -505.011429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.011429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.011429 (E_RNA) where: Base-Base interactions energy: -308.126 where: short stacking energy: -149.628 Base-Backbone interact. energy: -1.634 local terms energy: -195.251470 where: bonds (distance) C4'-P energy: -47.458 bonds (distance) P-C4' energy: -44.793 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -30.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -381.009083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.009083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.009083 (E_RNA) where: Base-Base interactions energy: -198.361 where: short stacking energy: -128.109 Base-Backbone interact. energy: -1.169 local terms energy: -181.479653 where: bonds (distance) C4'-P energy: -39.164 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -42.161 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -24.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -289.976350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.976350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.976350 (E_RNA) where: Base-Base interactions energy: -130.471 where: short stacking energy: -71.326 Base-Backbone interact. energy: -0.317 local terms energy: -159.188278 where: bonds (distance) C4'-P energy: -43.906 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -47.423 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -9.258 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: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -939.353362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.353362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.353362 (E_RNA) where: Base-Base interactions energy: -642.426 where: short stacking energy: -297.798 Base-Backbone interact. energy: -0.753 local terms energy: -296.174478 where: bonds (distance) C4'-P energy: -46.998 bonds (distance) P-C4' energy: -52.485 flat angles C4'-P-C4' energy: -60.490 flat angles P-C4'-P energy: -42.459 tors. eta vs tors. theta energy: -93.743 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: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -859.588920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.588920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.588920 (E_RNA) where: Base-Base interactions energy: -597.656 where: short stacking energy: -269.307 Base-Backbone interact. energy: -0.057 local terms energy: -261.875483 where: bonds (distance) C4'-P energy: -55.739 bonds (distance) P-C4' energy: -46.908 flat angles C4'-P-C4' energy: -46.730 flat angles P-C4'-P energy: -39.876 tors. eta vs tors. theta energy: -72.622 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: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -837.926047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.926047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.926047 (E_RNA) where: Base-Base interactions energy: -575.687 where: short stacking energy: -261.327 Base-Backbone interact. energy: 3.467 local terms energy: -265.706617 where: bonds (distance) C4'-P energy: -55.006 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -53.401 flat angles P-C4'-P energy: -35.830 tors. eta vs tors. theta energy: -78.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -829.289152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.289152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.289152 (E_RNA) where: Base-Base interactions energy: -582.734 where: short stacking energy: -247.583 Base-Backbone interact. energy: -0.263 local terms energy: -246.292029 where: bonds (distance) C4'-P energy: -38.885 bonds (distance) P-C4' energy: -53.316 flat angles C4'-P-C4' energy: -50.610 flat angles P-C4'-P energy: -38.924 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: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -726.984653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.984653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.984653 (E_RNA) where: Base-Base interactions energy: -509.830 where: short stacking energy: -212.089 Base-Backbone interact. energy: -1.880 local terms energy: -215.274505 where: bonds (distance) C4'-P energy: -38.271 bonds (distance) P-C4' energy: -45.018 flat angles C4'-P-C4' energy: -50.704 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -55.885 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: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -629.329267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.329267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.329267 (E_RNA) where: Base-Base interactions energy: -403.958 where: short stacking energy: -183.191 Base-Backbone interact. energy: -1.008 local terms energy: -224.363252 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -55.253 flat angles C4'-P-C4' energy: -51.267 flat angles P-C4'-P energy: -33.001 tors. eta vs tors. theta energy: -45.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -536.983024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.983024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.983024 (E_RNA) where: Base-Base interactions energy: -341.663 where: short stacking energy: -159.617 Base-Backbone interact. energy: -0.853 local terms energy: -194.467482 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -49.385 flat angles C4'-P-C4' energy: -45.049 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -30.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -529.145422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.145422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.145422 (E_RNA) where: Base-Base interactions energy: -352.867 where: short stacking energy: -157.262 Base-Backbone interact. energy: 2.605 local terms energy: -178.883820 where: bonds (distance) C4'-P energy: -50.450 bonds (distance) P-C4' energy: -39.135 flat angles C4'-P-C4' energy: -38.208 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -26.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -320.837846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.837846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.837846 (E_RNA) where: Base-Base interactions energy: -141.860 where: short stacking energy: -88.133 Base-Backbone interact. energy: 0.007 local terms energy: -178.984957 where: bonds (distance) C4'-P energy: -45.401 bonds (distance) P-C4' energy: -50.437 flat angles C4'-P-C4' energy: -52.000 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -3.719 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: 196 Temperature: 1.350000 Total energy: -338.665096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.665096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.665096 (E_RNA) where: Base-Base interactions energy: -179.894 where: short stacking energy: -92.676 Base-Backbone interact. energy: -0.519 local terms energy: -158.252084 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -49.023 flat angles C4'-P-C4' energy: -36.382 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -10.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -948.364812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.364812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.364812 (E_RNA) where: Base-Base interactions energy: -658.364 where: short stacking energy: -296.598 Base-Backbone interact. energy: -0.610 local terms energy: -289.390558 where: bonds (distance) C4'-P energy: -53.622 bonds (distance) P-C4' energy: -46.059 flat angles C4'-P-C4' energy: -57.790 flat angles P-C4'-P energy: -43.628 tors. eta vs tors. theta energy: -88.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -868.108148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.108148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.108148 (E_RNA) where: Base-Base interactions energy: -606.340 where: short stacking energy: -251.132 Base-Backbone interact. energy: -2.488 local terms energy: -259.280443 where: bonds (distance) C4'-P energy: -41.411 bonds (distance) P-C4' energy: -50.003 flat angles C4'-P-C4' energy: -55.431 flat angles P-C4'-P energy: -37.608 tors. eta vs tors. theta energy: -74.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -863.981812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.981812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.981812 (E_RNA) where: Base-Base interactions energy: -591.986 where: short stacking energy: -270.394 Base-Backbone interact. energy: -1.487 local terms energy: -270.509089 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -50.387 flat angles C4'-P-C4' energy: -56.336 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -86.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -828.391189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.391189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.391189 (E_RNA) where: Base-Base interactions energy: -575.821 where: short stacking energy: -245.542 Base-Backbone interact. energy: -0.712 local terms energy: -251.857898 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -51.079 flat angles C4'-P-C4' energy: -52.972 flat angles P-C4'-P energy: -39.993 tors. eta vs tors. theta energy: -68.053 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: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -689.377417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.377417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.377417 (E_RNA) where: Base-Base interactions energy: -453.891 where: short stacking energy: -198.148 Base-Backbone interact. energy: -1.106 local terms energy: -234.380094 where: bonds (distance) C4'-P energy: -45.992 bonds (distance) P-C4' energy: -49.528 flat angles C4'-P-C4' energy: -48.700 flat angles P-C4'-P energy: -36.386 tors. eta vs tors. theta energy: -53.774 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: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -647.131098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.131098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.131098 (E_RNA) where: Base-Base interactions energy: -435.860 where: short stacking energy: -198.638 Base-Backbone interact. energy: -1.461 local terms energy: -209.810128 where: bonds (distance) C4'-P energy: -35.547 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -55.170 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -47.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -548.323781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.323781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.323781 (E_RNA) where: Base-Base interactions energy: -343.998 where: short stacking energy: -165.603 Base-Backbone interact. energy: -0.491 local terms energy: -203.835525 where: bonds (distance) C4'-P energy: -49.839 bonds (distance) P-C4' energy: -38.287 flat angles C4'-P-C4' energy: -55.963 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -32.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -531.304224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.304224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.304224 (E_RNA) where: Base-Base interactions energy: -333.207 where: short stacking energy: -142.811 Base-Backbone interact. energy: -0.408 local terms energy: -197.689589 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -42.784 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: -41.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -296.946373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.946373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.946373 (E_RNA) where: Base-Base interactions energy: -160.281 where: short stacking energy: -85.320 Base-Backbone interact. energy: -1.676 local terms energy: -134.988539 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -36.771 flat angles C4'-P-C4' energy: -39.244 flat angles P-C4'-P energy: -33.239 tors. eta vs tors. theta energy: 3.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -337.419014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.419014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.419014 (E_RNA) where: Base-Base interactions energy: -182.117 where: short stacking energy: -103.013 Base-Backbone interact. energy: -1.496 local terms energy: -153.805798 where: bonds (distance) C4'-P energy: -44.087 bonds (distance) P-C4' energy: -53.448 flat angles C4'-P-C4' energy: -37.601 flat angles P-C4'-P energy: -15.280 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: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -932.589289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.589289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.589289 (E_RNA) where: Base-Base interactions energy: -644.538 where: short stacking energy: -287.681 Base-Backbone interact. energy: -0.642 local terms energy: -287.409596 where: bonds (distance) C4'-P energy: -52.209 bonds (distance) P-C4' energy: -55.704 flat angles C4'-P-C4' energy: -54.658 flat angles P-C4'-P energy: -39.802 tors. eta vs tors. theta energy: -85.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -870.381954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.381954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.381954 (E_RNA) where: Base-Base interactions energy: -601.981 where: short stacking energy: -257.527 Base-Backbone interact. energy: -0.418 local terms energy: -267.982793 where: bonds (distance) C4'-P energy: -56.693 bonds (distance) P-C4' energy: -45.030 flat angles C4'-P-C4' energy: -54.604 flat angles P-C4'-P energy: -41.471 tors. eta vs tors. theta energy: -70.185 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: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -826.013536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.013536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.013536 (E_RNA) where: Base-Base interactions energy: -562.282 where: short stacking energy: -244.146 Base-Backbone interact. energy: -0.981 local terms energy: -262.750187 where: bonds (distance) C4'-P energy: -52.829 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -55.704 flat angles P-C4'-P energy: -36.705 tors. eta vs tors. theta energy: -72.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -825.584178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.584178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.584178 (E_RNA) where: Base-Base interactions energy: -577.651 where: short stacking energy: -243.656 Base-Backbone interact. energy: -0.539 local terms energy: -247.394297 where: bonds (distance) C4'-P energy: -45.785 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -55.282 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -71.211 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: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -669.779176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.779176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.779176 (E_RNA) where: Base-Base interactions energy: -443.014 where: short stacking energy: -195.803 Base-Backbone interact. energy: -2.686 local terms energy: -224.079874 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -45.336 flat angles C4'-P-C4' energy: -50.194 flat angles P-C4'-P energy: -37.681 tors. eta vs tors. theta energy: -42.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -651.236423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.236423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.236423 (E_RNA) where: Base-Base interactions energy: -426.728 where: short stacking energy: -202.080 Base-Backbone interact. energy: -0.173 local terms energy: -224.335397 where: bonds (distance) C4'-P energy: -44.654 bonds (distance) P-C4' energy: -43.727 flat angles C4'-P-C4' energy: -50.280 flat angles P-C4'-P energy: -31.069 tors. eta vs tors. theta energy: -54.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -518.572101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.572101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.572101 (E_RNA) where: Base-Base interactions energy: -321.981 where: short stacking energy: -153.526 Base-Backbone interact. energy: -0.941 local terms energy: -195.649775 where: bonds (distance) C4'-P energy: -44.375 bonds (distance) P-C4' energy: -37.255 flat angles C4'-P-C4' energy: -44.035 flat angles P-C4'-P energy: -40.074 tors. eta vs tors. theta energy: -29.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -474.524634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.524634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.524634 (E_RNA) where: Base-Base interactions energy: -293.985 where: short stacking energy: -137.538 Base-Backbone interact. energy: -1.394 local terms energy: -179.146145 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -54.760 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -30.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -391.870724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.870724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.870724 (E_RNA) where: Base-Base interactions energy: -222.954 where: short stacking energy: -119.713 Base-Backbone interact. energy: -2.438 local terms energy: -166.479677 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -36.212 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -16.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -295.668618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.668618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.668618 (E_RNA) where: Base-Base interactions energy: -148.462 where: short stacking energy: -88.477 Base-Backbone interact. energy: -0.524 local terms energy: -146.682417 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -38.882 flat angles C4'-P-C4' energy: -37.285 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: 3.972 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: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -941.855221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.855221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.855221 (E_RNA) where: Base-Base interactions energy: -662.453 where: short stacking energy: -301.938 Base-Backbone interact. energy: 0.271 local terms energy: -279.672891 where: bonds (distance) C4'-P energy: -52.341 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -62.977 flat angles P-C4'-P energy: -41.093 tors. eta vs tors. theta energy: -90.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -864.782821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.782821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.782821 (E_RNA) where: Base-Base interactions energy: -587.037 where: short stacking energy: -256.246 Base-Backbone interact. energy: -1.882 local terms energy: -275.864048 where: bonds (distance) C4'-P energy: -50.524 bonds (distance) P-C4' energy: -59.278 flat angles C4'-P-C4' energy: -58.302 flat angles P-C4'-P energy: -37.051 tors. eta vs tors. theta energy: -70.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -833.524829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.524829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.524829 (E_RNA) where: Base-Base interactions energy: -576.089 where: short stacking energy: -243.494 Base-Backbone interact. energy: -0.637 local terms energy: -256.798999 where: bonds (distance) C4'-P energy: -48.979 bonds (distance) P-C4' energy: -46.361 flat angles C4'-P-C4' energy: -53.300 flat angles P-C4'-P energy: -37.135 tors. eta vs tors. theta energy: -71.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -820.680180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.680180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.680180 (E_RNA) where: Base-Base interactions energy: -565.052 where: short stacking energy: -234.920 Base-Backbone interact. energy: -0.837 local terms energy: -254.791543 where: bonds (distance) C4'-P energy: -43.549 bonds (distance) P-C4' energy: -50.634 flat angles C4'-P-C4' energy: -52.273 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -74.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -682.066333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.066333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.066333 (E_RNA) where: Base-Base interactions energy: -433.744 where: short stacking energy: -203.967 Base-Backbone interact. energy: -2.535 local terms energy: -245.787592 where: bonds (distance) C4'-P energy: -49.236 bonds (distance) P-C4' energy: -54.627 flat angles C4'-P-C4' energy: -50.124 flat angles P-C4'-P energy: -39.327 tors. eta vs tors. theta energy: -52.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -666.531982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.531982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.531982 (E_RNA) where: Base-Base interactions energy: -440.445 where: short stacking energy: -202.410 Base-Backbone interact. energy: -0.959 local terms energy: -225.127893 where: bonds (distance) C4'-P energy: -55.220 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -46.157 flat angles P-C4'-P energy: -34.538 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: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -520.807886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.807886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.807886 (E_RNA) where: Base-Base interactions energy: -340.830 where: short stacking energy: -147.148 Base-Backbone interact. energy: -1.633 local terms energy: -178.345005 where: bonds (distance) C4'-P energy: -35.738 bonds (distance) P-C4' energy: -45.033 flat angles C4'-P-C4' energy: -44.627 flat angles P-C4'-P energy: -31.280 tors. eta vs tors. theta energy: -21.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -431.027130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.027130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.027130 (E_RNA) where: Base-Base interactions energy: -263.155 where: short stacking energy: -129.640 Base-Backbone interact. energy: -1.420 local terms energy: -166.451796 where: bonds (distance) C4'-P energy: -44.769 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -38.386 flat angles P-C4'-P energy: -26.334 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: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -376.153986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.153986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.153986 (E_RNA) where: Base-Base interactions energy: -200.219 where: short stacking energy: -101.055 Base-Backbone interact. energy: -1.190 local terms energy: -174.744022 where: bonds (distance) C4'-P energy: -55.633 bonds (distance) P-C4' energy: -52.827 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -16.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -311.539362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.539362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.539362 (E_RNA) where: Base-Base interactions energy: -163.239 where: short stacking energy: -95.578 Base-Backbone interact. energy: 1.832 local terms energy: -150.132367 where: bonds (distance) C4'-P energy: -33.090 bonds (distance) P-C4' energy: -45.926 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -34.790 tors. eta vs tors. theta energy: -0.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -955.342656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.342656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.342656 (E_RNA) where: Base-Base interactions energy: -666.496 where: short stacking energy: -290.673 Base-Backbone interact. energy: -0.840 local terms energy: -288.006520 where: bonds (distance) C4'-P energy: -51.080 bonds (distance) P-C4' energy: -56.661 flat angles C4'-P-C4' energy: -58.675 flat angles P-C4'-P energy: -39.953 tors. eta vs tors. theta energy: -81.637 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: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -866.195125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.195125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.195125 (E_RNA) where: Base-Base interactions energy: -609.568 where: short stacking energy: -267.604 Base-Backbone interact. energy: -1.163 local terms energy: -255.463361 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -38.551 flat angles C4'-P-C4' energy: -52.647 flat angles P-C4'-P energy: -41.556 tors. eta vs tors. theta energy: -78.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -831.907075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.907075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.907075 (E_RNA) where: Base-Base interactions energy: -586.962 where: short stacking energy: -258.892 Base-Backbone interact. energy: -0.616 local terms energy: -244.329106 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -40.618 flat angles C4'-P-C4' energy: -54.458 flat angles P-C4'-P energy: -38.341 tors. eta vs tors. theta energy: -69.172 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: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -824.764680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.764680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.764680 (E_RNA) where: Base-Base interactions energy: -559.904 where: short stacking energy: -246.061 Base-Backbone interact. energy: -0.694 local terms energy: -264.166118 where: bonds (distance) C4'-P energy: -48.793 bonds (distance) P-C4' energy: -50.638 flat angles C4'-P-C4' energy: -53.481 flat angles P-C4'-P energy: -37.567 tors. eta vs tors. theta energy: -73.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -691.296643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.296643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.296643 (E_RNA) where: Base-Base interactions energy: -451.848 where: short stacking energy: -198.610 Base-Backbone interact. energy: -1.649 local terms energy: -237.799698 where: bonds (distance) C4'-P energy: -36.168 bonds (distance) P-C4' energy: -54.100 flat angles C4'-P-C4' energy: -57.676 flat angles P-C4'-P energy: -37.874 tors. eta vs tors. theta energy: -51.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -644.486640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.486640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.486640 (E_RNA) where: Base-Base interactions energy: -428.349 where: short stacking energy: -197.384 Base-Backbone interact. energy: -0.827 local terms energy: -215.310373 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -48.852 flat angles C4'-P-C4' energy: -54.896 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -52.577 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: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -558.470115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.470115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.470115 (E_RNA) where: Base-Base interactions energy: -353.545 where: short stacking energy: -158.961 Base-Backbone interact. energy: -0.824 local terms energy: -204.100451 where: bonds (distance) C4'-P energy: -46.655 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -47.047 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -35.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -401.053323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.053323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.053323 (E_RNA) where: Base-Base interactions energy: -233.364 where: short stacking energy: -107.640 Base-Backbone interact. energy: 1.196 local terms energy: -168.885655 where: bonds (distance) C4'-P energy: -53.631 bonds (distance) P-C4' energy: -41.890 flat angles C4'-P-C4' energy: -41.295 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -2.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -362.955245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.955245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.955245 (E_RNA) where: Base-Base interactions energy: -187.961 where: short stacking energy: -119.621 Base-Backbone interact. energy: 0.102 local terms energy: -175.095926 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -47.495 flat angles C4'-P-C4' energy: -36.851 flat angles P-C4'-P energy: -32.303 tors. eta vs tors. theta energy: -14.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -305.177332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.177332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.177332 (E_RNA) where: Base-Base interactions energy: -147.747 where: short stacking energy: -85.246 Base-Backbone interact. energy: -1.510 local terms energy: -155.920272 where: bonds (distance) C4'-P energy: -34.777 bonds (distance) P-C4' energy: -42.839 flat angles C4'-P-C4' energy: -36.927 flat angles P-C4'-P energy: -32.633 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: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -959.932542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.932542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.932542 (E_RNA) where: Base-Base interactions energy: -663.692 where: short stacking energy: -292.030 Base-Backbone interact. energy: -0.426 local terms energy: -295.815107 where: bonds (distance) C4'-P energy: -52.275 bonds (distance) P-C4' energy: -53.358 flat angles C4'-P-C4' energy: -60.563 flat angles P-C4'-P energy: -43.931 tors. eta vs tors. theta energy: -85.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -847.496427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.496427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.496427 (E_RNA) where: Base-Base interactions energy: -573.252 where: short stacking energy: -258.345 Base-Backbone interact. energy: -1.994 local terms energy: -272.250792 where: bonds (distance) C4'-P energy: -49.307 bonds (distance) P-C4' energy: -53.992 flat angles C4'-P-C4' energy: -52.465 flat angles P-C4'-P energy: -42.053 tors. eta vs tors. theta energy: -74.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -842.315203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.315203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.315203 (E_RNA) where: Base-Base interactions energy: -574.531 where: short stacking energy: -235.711 Base-Backbone interact. energy: 1.014 local terms energy: -268.797796 where: bonds (distance) C4'-P energy: -51.668 bonds (distance) P-C4' energy: -51.574 flat angles C4'-P-C4' energy: -61.023 flat angles P-C4'-P energy: -38.221 tors. eta vs tors. theta energy: -66.312 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: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -824.149432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.149432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.149432 (E_RNA) where: Base-Base interactions energy: -557.661 where: short stacking energy: -240.553 Base-Backbone interact. energy: -0.830 local terms energy: -265.659033 where: bonds (distance) C4'-P energy: -53.904 bonds (distance) P-C4' energy: -54.483 flat angles C4'-P-C4' energy: -52.202 flat angles P-C4'-P energy: -36.166 tors. eta vs tors. theta energy: -68.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -682.503901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.503901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.503901 (E_RNA) where: Base-Base interactions energy: -440.906 where: short stacking energy: -209.024 Base-Backbone interact. energy: -1.683 local terms energy: -239.914251 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -49.255 flat angles C4'-P-C4' energy: -56.338 flat angles P-C4'-P energy: -43.130 tors. eta vs tors. theta energy: -52.937 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: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -663.683679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.683679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.683679 (E_RNA) where: Base-Base interactions energy: -434.614 where: short stacking energy: -193.698 Base-Backbone interact. energy: -2.258 local terms energy: -226.812015 where: bonds (distance) C4'-P energy: -50.053 bonds (distance) P-C4' energy: -51.320 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -53.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -547.502686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.502686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.502686 (E_RNA) where: Base-Base interactions energy: -343.190 where: short stacking energy: -166.039 Base-Backbone interact. energy: -1.405 local terms energy: -202.907121 where: bonds (distance) C4'-P energy: -49.061 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -45.293 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -35.527 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: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -408.415546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.415546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.415546 (E_RNA) where: Base-Base interactions energy: -236.831 where: short stacking energy: -109.310 Base-Backbone interact. energy: -2.170 local terms energy: -169.414008 where: bonds (distance) C4'-P energy: -49.617 bonds (distance) P-C4' energy: -47.374 flat angles C4'-P-C4' energy: -36.400 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -8.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -368.508438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.508438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.508438 (E_RNA) where: Base-Base interactions energy: -186.761 where: short stacking energy: -98.335 Base-Backbone interact. energy: -0.671 local terms energy: -181.077243 where: bonds (distance) C4'-P energy: -52.173 bonds (distance) P-C4' energy: -46.669 flat angles C4'-P-C4' energy: -47.694 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -7.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -302.813979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.813979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.813979 (E_RNA) where: Base-Base interactions energy: -151.459 where: short stacking energy: -97.843 Base-Backbone interact. energy: 0.936 local terms energy: -152.290482 where: bonds (distance) C4'-P energy: -48.290 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -38.025 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -4.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -967.148417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.148417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.148417 (E_RNA) where: Base-Base interactions energy: -667.459 where: short stacking energy: -284.743 Base-Backbone interact. energy: -0.683 local terms energy: -299.006476 where: bonds (distance) C4'-P energy: -54.295 bonds (distance) P-C4' energy: -47.854 flat angles C4'-P-C4' energy: -62.272 flat angles P-C4'-P energy: -44.436 tors. eta vs tors. theta energy: -90.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -847.852729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.852729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.852729 (E_RNA) where: Base-Base interactions energy: -590.046 where: short stacking energy: -251.426 Base-Backbone interact. energy: -0.378 local terms energy: -257.428999 where: bonds (distance) C4'-P energy: -45.895 bonds (distance) P-C4' energy: -48.635 flat angles C4'-P-C4' energy: -52.821 flat angles P-C4'-P energy: -34.455 tors. eta vs tors. theta energy: -75.624 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: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -850.044900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.044900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.044900 (E_RNA) where: Base-Base interactions energy: -589.478 where: short stacking energy: -253.985 Base-Backbone interact. energy: 0.174 local terms energy: -260.741460 where: bonds (distance) C4'-P energy: -53.845 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -60.268 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: -73.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -810.041865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.041865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.041865 (E_RNA) where: Base-Base interactions energy: -554.889 where: short stacking energy: -233.687 Base-Backbone interact. energy: -1.338 local terms energy: -253.815025 where: bonds (distance) C4'-P energy: -50.608 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -56.064 flat angles P-C4'-P energy: -33.200 tors. eta vs tors. theta energy: -67.074 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: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -679.804677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.804677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.804677 (E_RNA) where: Base-Base interactions energy: -453.856 where: short stacking energy: -213.317 Base-Backbone interact. energy: -1.288 local terms energy: -224.660390 where: bonds (distance) C4'-P energy: -43.147 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -55.329 flat angles P-C4'-P energy: -30.271 tors. eta vs tors. theta energy: -51.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -642.184416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.184416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.184416 (E_RNA) where: Base-Base interactions energy: -440.108 where: short stacking energy: -203.257 Base-Backbone interact. energy: -1.127 local terms energy: -200.949233 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -39.226 flat angles C4'-P-C4' energy: -56.314 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -43.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -570.562765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.562765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.562765 (E_RNA) where: Base-Base interactions energy: -372.761 where: short stacking energy: -178.472 Base-Backbone interact. energy: -0.944 local terms energy: -196.858300 where: bonds (distance) C4'-P energy: -40.388 bonds (distance) P-C4' energy: -46.154 flat angles C4'-P-C4' energy: -40.182 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -43.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -419.086348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.086348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.086348 (E_RNA) where: Base-Base interactions energy: -242.567 where: short stacking energy: -117.603 Base-Backbone interact. energy: 0.352 local terms energy: -176.870687 where: bonds (distance) C4'-P energy: -44.996 bonds (distance) P-C4' energy: -37.855 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -35.449 tors. eta vs tors. theta energy: -15.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -369.709174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.709174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.709174 (E_RNA) where: Base-Base interactions energy: -209.930 where: short stacking energy: -125.458 Base-Backbone interact. energy: 1.791 local terms energy: -161.569813 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -38.000 flat angles C4'-P-C4' energy: -43.541 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -16.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -318.918151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.918151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.918151 (E_RNA) where: Base-Base interactions energy: -169.959 where: short stacking energy: -96.297 Base-Backbone interact. energy: 0.262 local terms energy: -149.220267 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -0.081 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: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -964.870400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.870400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.870400 (E_RNA) where: Base-Base interactions energy: -664.378 where: short stacking energy: -282.200 Base-Backbone interact. energy: -0.608 local terms energy: -299.884693 where: bonds (distance) C4'-P energy: -52.289 bonds (distance) P-C4' energy: -52.716 flat angles C4'-P-C4' energy: -57.959 flat angles P-C4'-P energy: -46.001 tors. eta vs tors. theta energy: -90.919 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: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -861.435718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.435718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.435718 (E_RNA) where: Base-Base interactions energy: -596.506 where: short stacking energy: -251.361 Base-Backbone interact. energy: -2.307 local terms energy: -262.622682 where: bonds (distance) C4'-P energy: -52.554 bonds (distance) P-C4' energy: -50.292 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -33.646 tors. eta vs tors. theta energy: -76.938 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: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -858.948382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.948382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.948382 (E_RNA) where: Base-Base interactions energy: -601.052 where: short stacking energy: -268.992 Base-Backbone interact. energy: -1.551 local terms energy: -256.344785 where: bonds (distance) C4'-P energy: -52.345 bonds (distance) P-C4' energy: -36.541 flat angles C4'-P-C4' energy: -54.189 flat angles P-C4'-P energy: -38.132 tors. eta vs tors. theta energy: -75.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -795.778482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.778482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.778482 (E_RNA) where: Base-Base interactions energy: -543.807 where: short stacking energy: -220.884 Base-Backbone interact. energy: -1.243 local terms energy: -250.728520 where: bonds (distance) C4'-P energy: -46.062 bonds (distance) P-C4' energy: -54.450 flat angles C4'-P-C4' energy: -52.413 flat angles P-C4'-P energy: -37.604 tors. eta vs tors. theta energy: -60.200 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: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -657.160725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.160725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.160725 (E_RNA) where: Base-Base interactions energy: -440.398 where: short stacking energy: -205.092 Base-Backbone interact. energy: -1.567 local terms energy: -215.196271 where: bonds (distance) C4'-P energy: -51.642 bonds (distance) P-C4' energy: -48.052 flat angles C4'-P-C4' energy: -52.053 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -45.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -631.608763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.608763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.608763 (E_RNA) where: Base-Base interactions energy: -430.785 where: short stacking energy: -183.683 Base-Backbone interact. energy: -0.795 local terms energy: -200.028904 where: bonds (distance) C4'-P energy: -36.403 bonds (distance) P-C4' energy: -46.503 flat angles C4'-P-C4' energy: -47.605 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -552.664733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.664733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.664733 (E_RNA) where: Base-Base interactions energy: -362.773 where: short stacking energy: -167.883 Base-Backbone interact. energy: -1.753 local terms energy: -188.139132 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -52.301 flat angles C4'-P-C4' energy: -47.190 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -34.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -395.557292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.557292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.557292 (E_RNA) where: Base-Base interactions energy: -235.384 where: short stacking energy: -123.199 Base-Backbone interact. energy: 0.359 local terms energy: -160.532249 where: bonds (distance) C4'-P energy: -46.251 bonds (distance) P-C4' energy: -49.669 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -7.598 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: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -370.947571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.947571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.947571 (E_RNA) where: Base-Base interactions energy: -194.630 where: short stacking energy: -120.225 Base-Backbone interact. energy: -0.553 local terms energy: -175.764596 where: bonds (distance) C4'-P energy: -40.865 bonds (distance) P-C4' energy: -50.768 flat angles C4'-P-C4' energy: -40.161 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -20.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -310.275727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.275727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.275727 (E_RNA) where: Base-Base interactions energy: -153.426 where: short stacking energy: -93.207 Base-Backbone interact. energy: -0.889 local terms energy: -155.960881 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -43.240 flat angles C4'-P-C4' energy: -39.226 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -9.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -961.960009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.960009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.960009 (E_RNA) where: Base-Base interactions energy: -667.944 where: short stacking energy: -298.423 Base-Backbone interact. energy: -0.485 local terms energy: -293.530980 where: bonds (distance) C4'-P energy: -54.760 bonds (distance) P-C4' energy: -52.208 flat angles C4'-P-C4' energy: -56.512 flat angles P-C4'-P energy: -40.971 tors. eta vs tors. theta energy: -89.081 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: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -870.828563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.828563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.828563 (E_RNA) where: Base-Base interactions energy: -600.293 where: short stacking energy: -270.864 Base-Backbone interact. energy: -1.926 local terms energy: -268.610268 where: bonds (distance) C4'-P energy: -44.980 bonds (distance) P-C4' energy: -54.711 flat angles C4'-P-C4' energy: -57.183 flat angles P-C4'-P energy: -41.251 tors. eta vs tors. theta energy: -70.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -874.374380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.374380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.374380 (E_RNA) where: Base-Base interactions energy: -587.721 where: short stacking energy: -267.855 Base-Backbone interact. energy: -0.909 local terms energy: -285.744525 where: bonds (distance) C4'-P energy: -52.933 bonds (distance) P-C4' energy: -54.865 flat angles C4'-P-C4' energy: -61.174 flat angles P-C4'-P energy: -36.989 tors. eta vs tors. theta energy: -79.784 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: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -806.647437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.647437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.647437 (E_RNA) where: Base-Base interactions energy: -539.138 where: short stacking energy: -236.959 Base-Backbone interact. energy: -2.351 local terms energy: -265.158651 where: bonds (distance) C4'-P energy: -49.326 bonds (distance) P-C4' energy: -52.696 flat angles C4'-P-C4' energy: -54.581 flat angles P-C4'-P energy: -41.454 tors. eta vs tors. theta energy: -67.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -647.924889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.924889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.924889 (E_RNA) where: Base-Base interactions energy: -419.615 where: short stacking energy: -204.626 Base-Backbone interact. energy: -0.559 local terms energy: -227.750440 where: bonds (distance) C4'-P energy: -48.167 bonds (distance) P-C4' energy: -52.057 flat angles C4'-P-C4' energy: -45.473 flat angles P-C4'-P energy: -35.213 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -647.107951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.107951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.107951 (E_RNA) where: Base-Base interactions energy: -440.785 where: short stacking energy: -202.765 Base-Backbone interact. energy: -1.187 local terms energy: -205.136221 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -44.897 flat angles C4'-P-C4' energy: -45.457 flat angles P-C4'-P energy: -32.288 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -574.964143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.964143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.964143 (E_RNA) where: Base-Base interactions energy: -360.993 where: short stacking energy: -182.130 Base-Backbone interact. energy: -2.144 local terms energy: -211.827032 where: bonds (distance) C4'-P energy: -35.349 bonds (distance) P-C4' energy: -50.378 flat angles C4'-P-C4' energy: -53.811 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -411.913199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.913199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.913199 (E_RNA) where: Base-Base interactions energy: -224.966 where: short stacking energy: -113.413 Base-Backbone interact. energy: -0.909 local terms energy: -186.038058 where: bonds (distance) C4'-P energy: -46.455 bonds (distance) P-C4' energy: -52.024 flat angles C4'-P-C4' energy: -38.658 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -20.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -357.243773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.243773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.243773 (E_RNA) where: Base-Base interactions energy: -180.022 where: short stacking energy: -100.765 Base-Backbone interact. energy: -2.047 local terms energy: -175.174339 where: bonds (distance) C4'-P energy: -41.959 bonds (distance) P-C4' energy: -48.472 flat angles C4'-P-C4' energy: -45.093 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -7.622 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: 10, replica: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -341.212376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.212376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.212376 (E_RNA) where: Base-Base interactions energy: -176.593 where: short stacking energy: -88.977 Base-Backbone interact. energy: -0.014 local terms energy: -164.605361 where: bonds (distance) C4'-P energy: -50.318 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -45.715 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -6.691 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: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -950.050313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.050313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.050313 (E_RNA) where: Base-Base interactions energy: -661.313 where: short stacking energy: -285.858 Base-Backbone interact. energy: -0.245 local terms energy: -288.492200 where: bonds (distance) C4'-P energy: -47.689 bonds (distance) P-C4' energy: -47.184 flat angles C4'-P-C4' energy: -55.089 flat angles P-C4'-P energy: -51.179 tors. eta vs tors. theta energy: -87.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -879.895867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.895867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.895867 (E_RNA) where: Base-Base interactions energy: -610.005 where: short stacking energy: -256.341 Base-Backbone interact. energy: -1.001 local terms energy: -268.889246 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -52.143 flat angles C4'-P-C4' energy: -58.568 flat angles P-C4'-P energy: -38.742 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: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -844.205632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.205632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.205632 (E_RNA) where: Base-Base interactions energy: -582.124 where: short stacking energy: -247.349 Base-Backbone interact. energy: -1.864 local terms energy: -260.216935 where: bonds (distance) C4'-P energy: -52.115 bonds (distance) P-C4' energy: -51.972 flat angles C4'-P-C4' energy: -53.149 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -70.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -812.541925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.541925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.541925 (E_RNA) where: Base-Base interactions energy: -558.694 where: short stacking energy: -232.501 Base-Backbone interact. energy: 0.759 local terms energy: -254.607157 where: bonds (distance) C4'-P energy: -51.134 bonds (distance) P-C4' energy: -48.950 flat angles C4'-P-C4' energy: -57.224 flat angles P-C4'-P energy: -32.475 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: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -650.669343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.669343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.669343 (E_RNA) where: Base-Base interactions energy: -418.366 where: short stacking energy: -193.727 Base-Backbone interact. energy: -0.559 local terms energy: -231.744425 where: bonds (distance) C4'-P energy: -53.574 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -51.414 flat angles P-C4'-P energy: -36.211 tors. eta vs tors. theta energy: -45.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -633.063350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.063350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.063350 (E_RNA) where: Base-Base interactions energy: -434.883 where: short stacking energy: -192.175 Base-Backbone interact. energy: 0.246 local terms energy: -198.425795 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -42.232 flat angles P-C4'-P energy: -34.814 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -627.807181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.807181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.807181 (E_RNA) where: Base-Base interactions energy: -427.060 where: short stacking energy: -207.023 Base-Backbone interact. energy: -0.799 local terms energy: -199.948088 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -41.302 flat angles C4'-P-C4' energy: -47.604 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -410.013295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.013295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.013295 (E_RNA) where: Base-Base interactions energy: -247.103 where: short stacking energy: -109.048 Base-Backbone interact. energy: -0.244 local terms energy: -162.666166 where: bonds (distance) C4'-P energy: -43.391 bonds (distance) P-C4' energy: -42.912 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -15.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -309.294901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.294901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.294901 (E_RNA) where: Base-Base interactions energy: -146.872 where: short stacking energy: -81.558 Base-Backbone interact. energy: -0.105 local terms energy: -162.318050 where: bonds (distance) C4'-P energy: -51.552 bonds (distance) P-C4' energy: -50.138 flat angles C4'-P-C4' energy: -39.246 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -2.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -325.398423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.398423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.398423 (E_RNA) where: Base-Base interactions energy: -183.652 where: short stacking energy: -100.616 Base-Backbone interact. energy: 0.573 local terms energy: -142.319628 where: bonds (distance) C4'-P energy: -49.108 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -2.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -940.911687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.911687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.911687 (E_RNA) where: Base-Base interactions energy: -659.460 where: short stacking energy: -291.916 Base-Backbone interact. energy: -0.191 local terms energy: -281.260766 where: bonds (distance) C4'-P energy: -40.548 bonds (distance) P-C4' energy: -49.015 flat angles C4'-P-C4' energy: -59.243 flat angles P-C4'-P energy: -45.491 tors. eta vs tors. theta energy: -86.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -870.181026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.181026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.181026 (E_RNA) where: Base-Base interactions energy: -594.900 where: short stacking energy: -244.304 Base-Backbone interact. energy: -0.872 local terms energy: -274.409267 where: bonds (distance) C4'-P energy: -55.300 bonds (distance) P-C4' energy: -52.936 flat angles C4'-P-C4' energy: -56.036 flat angles P-C4'-P energy: -38.481 tors. eta vs tors. theta energy: -71.656 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: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -855.519189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.519189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.519189 (E_RNA) where: Base-Base interactions energy: -584.412 where: short stacking energy: -253.346 Base-Backbone interact. energy: -0.523 local terms energy: -270.583651 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -52.639 flat angles C4'-P-C4' energy: -56.024 flat angles P-C4'-P energy: -46.139 tors. eta vs tors. theta energy: -73.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -819.439114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.439114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.439114 (E_RNA) where: Base-Base interactions energy: -567.124 where: short stacking energy: -245.765 Base-Backbone interact. energy: -0.749 local terms energy: -251.566137 where: bonds (distance) C4'-P energy: -47.547 bonds (distance) P-C4' energy: -51.363 flat angles C4'-P-C4' energy: -51.290 flat angles P-C4'-P energy: -35.976 tors. eta vs tors. theta energy: -65.390 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: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -657.466315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.466315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.466315 (E_RNA) where: Base-Base interactions energy: -442.445 where: short stacking energy: -197.280 Base-Backbone interact. energy: 0.479 local terms energy: -215.500533 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -49.886 flat angles C4'-P-C4' energy: -51.301 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -48.882 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: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -603.526980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.526980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.526980 (E_RNA) where: Base-Base interactions energy: -382.208 where: short stacking energy: -187.127 Base-Backbone interact. energy: -0.163 local terms energy: -221.156175 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -52.707 flat angles C4'-P-C4' energy: -45.976 flat angles P-C4'-P energy: -33.918 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -660.290333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.290333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.290333 (E_RNA) where: Base-Base interactions energy: -423.132 where: short stacking energy: -199.179 Base-Backbone interact. energy: -0.184 local terms energy: -236.974861 where: bonds (distance) C4'-P energy: -45.296 bonds (distance) P-C4' energy: -41.045 flat angles C4'-P-C4' energy: -51.297 flat angles P-C4'-P energy: -40.001 tors. eta vs tors. theta energy: -59.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -444.721559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.721559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.721559 (E_RNA) where: Base-Base interactions energy: -269.512 where: short stacking energy: -124.925 Base-Backbone interact. energy: -1.018 local terms energy: -174.192386 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -48.013 flat angles C4'-P-C4' energy: -44.375 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -20.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -316.006824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.006824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.006824 (E_RNA) where: Base-Base interactions energy: -162.614 where: short stacking energy: -104.966 Base-Backbone interact. energy: 0.877 local terms energy: -154.269483 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -39.031 flat angles C4'-P-C4' energy: -44.383 flat angles P-C4'-P energy: -31.020 tors. eta vs tors. theta energy: -6.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -336.408912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.408912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.408912 (E_RNA) where: Base-Base interactions energy: -174.165 where: short stacking energy: -116.660 Base-Backbone interact. energy: -0.586 local terms energy: -161.658324 where: bonds (distance) C4'-P energy: -35.194 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -37.785 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -18.828 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: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -935.150346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.150346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.150346 (E_RNA) where: Base-Base interactions energy: -648.094 where: short stacking energy: -286.303 Base-Backbone interact. energy: -0.259 local terms energy: -286.797716 where: bonds (distance) C4'-P energy: -54.673 bonds (distance) P-C4' energy: -46.029 flat angles C4'-P-C4' energy: -55.675 flat angles P-C4'-P energy: -41.902 tors. eta vs tors. theta energy: -88.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -870.982335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.982335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.982335 (E_RNA) where: Base-Base interactions energy: -597.375 where: short stacking energy: -251.406 Base-Backbone interact. energy: -4.764 local terms energy: -268.842828 where: bonds (distance) C4'-P energy: -54.076 bonds (distance) P-C4' energy: -49.976 flat angles C4'-P-C4' energy: -53.449 flat angles P-C4'-P energy: -40.361 tors. eta vs tors. theta energy: -70.981 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: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -856.708794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.708794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.708794 (E_RNA) where: Base-Base interactions energy: -605.408 where: short stacking energy: -248.673 Base-Backbone interact. energy: -0.183 local terms energy: -251.118427 where: bonds (distance) C4'-P energy: -44.280 bonds (distance) P-C4' energy: -43.353 flat angles C4'-P-C4' energy: -58.617 flat angles P-C4'-P energy: -34.710 tors. eta vs tors. theta energy: -70.160 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: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -834.763516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.763516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.763516 (E_RNA) where: Base-Base interactions energy: -571.236 where: short stacking energy: -236.995 Base-Backbone interact. energy: -0.803 local terms energy: -262.723684 where: bonds (distance) C4'-P energy: -48.473 bonds (distance) P-C4' energy: -52.582 flat angles C4'-P-C4' energy: -58.082 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -70.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -638.249762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.249762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.249762 (E_RNA) where: Base-Base interactions energy: -419.128 where: short stacking energy: -196.253 Base-Backbone interact. energy: 1.119 local terms energy: -220.240652 where: bonds (distance) C4'-P energy: -35.888 bonds (distance) P-C4' energy: -51.108 flat angles C4'-P-C4' energy: -50.545 flat angles P-C4'-P energy: -32.535 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -659.376497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.376497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.376497 (E_RNA) where: Base-Base interactions energy: -438.817 where: short stacking energy: -191.309 Base-Backbone interact. energy: -0.798 local terms energy: -219.761560 where: bonds (distance) C4'-P energy: -42.628 bonds (distance) P-C4' energy: -45.078 flat angles C4'-P-C4' energy: -49.511 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -51.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -615.089176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.089176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.089176 (E_RNA) where: Base-Base interactions energy: -411.100 where: short stacking energy: -176.128 Base-Backbone interact. energy: -0.532 local terms energy: -203.457543 where: bonds (distance) C4'-P energy: -37.998 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -52.226 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -39.496 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: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -460.917044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.917044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.917044 (E_RNA) where: Base-Base interactions energy: -294.025 where: short stacking energy: -120.731 Base-Backbone interact. energy: -0.630 local terms energy: -166.261384 where: bonds (distance) C4'-P energy: -48.331 bonds (distance) P-C4' energy: -46.007 flat angles C4'-P-C4' energy: -37.090 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -10.176 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: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -305.862388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.862388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.862388 (E_RNA) where: Base-Base interactions energy: -170.979 where: short stacking energy: -108.292 Base-Backbone interact. energy: 2.659 local terms energy: -137.543065 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -36.783 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -1.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -341.825094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.825094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.825094 (E_RNA) where: Base-Base interactions energy: -176.179 where: short stacking energy: -100.231 Base-Backbone interact. energy: 1.167 local terms energy: -166.813810 where: bonds (distance) C4'-P energy: -38.988 bonds (distance) P-C4' energy: -41.081 flat angles C4'-P-C4' energy: -48.210 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -14.130 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: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -947.025177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.025177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.025177 (E_RNA) where: Base-Base interactions energy: -652.925 where: short stacking energy: -288.096 Base-Backbone interact. energy: -0.864 local terms energy: -293.236082 where: bonds (distance) C4'-P energy: -53.681 bonds (distance) P-C4' energy: -46.616 flat angles C4'-P-C4' energy: -62.678 flat angles P-C4'-P energy: -43.148 tors. eta vs tors. theta energy: -87.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -855.575614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.575614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.575614 (E_RNA) where: Base-Base interactions energy: -604.448 where: short stacking energy: -265.182 Base-Backbone interact. energy: 0.870 local terms energy: -251.997197 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -49.623 flat angles C4'-P-C4' energy: -58.132 flat angles P-C4'-P energy: -33.356 tors. eta vs tors. theta energy: -72.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -858.023084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.023084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.023084 (E_RNA) where: Base-Base interactions energy: -598.971 where: short stacking energy: -238.434 Base-Backbone interact. energy: -0.762 local terms energy: -258.290089 where: bonds (distance) C4'-P energy: -46.217 bonds (distance) P-C4' energy: -44.446 flat angles C4'-P-C4' energy: -60.540 flat angles P-C4'-P energy: -41.346 tors. eta vs tors. theta energy: -65.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -829.616848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.616848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.616848 (E_RNA) where: Base-Base interactions energy: -573.398 where: short stacking energy: -239.095 Base-Backbone interact. energy: -1.860 local terms energy: -254.359719 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -57.588 flat angles C4'-P-C4' energy: -44.661 flat angles P-C4'-P energy: -34.476 tors. eta vs tors. theta energy: -75.667 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: 208 Temperature: 1.100000 Total energy: -730.344058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.344058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.344058 (E_RNA) where: Base-Base interactions energy: -505.896 where: short stacking energy: -211.439 Base-Backbone interact. energy: -2.823 local terms energy: -221.624929 where: bonds (distance) C4'-P energy: -46.724 bonds (distance) P-C4' energy: -46.102 flat angles C4'-P-C4' energy: -47.969 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -644.348752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.348752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.348752 (E_RNA) where: Base-Base interactions energy: -439.446 where: short stacking energy: -195.918 Base-Backbone interact. energy: 0.391 local terms energy: -205.293539 where: bonds (distance) C4'-P energy: -33.007 bonds (distance) P-C4' energy: -49.848 flat angles C4'-P-C4' energy: -53.386 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -40.576 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: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -584.826077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.826077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.826077 (E_RNA) where: Base-Base interactions energy: -376.799 where: short stacking energy: -159.513 Base-Backbone interact. energy: 0.259 local terms energy: -208.286209 where: bonds (distance) C4'-P energy: -47.818 bonds (distance) P-C4' energy: -46.263 flat angles C4'-P-C4' energy: -50.261 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -40.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -448.209261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.209261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.209261 (E_RNA) where: Base-Base interactions energy: -267.209 where: short stacking energy: -119.768 Base-Backbone interact. energy: -0.257 local terms energy: -180.743800 where: bonds (distance) C4'-P energy: -46.691 bonds (distance) P-C4' energy: -42.155 flat angles C4'-P-C4' energy: -54.516 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -11.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -306.255756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.255756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.255756 (E_RNA) where: Base-Base interactions energy: -154.862 where: short stacking energy: -87.054 Base-Backbone interact. energy: -0.626 local terms energy: -150.767069 where: bonds (distance) C4'-P energy: -40.188 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -45.695 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: 1.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -345.749123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.749123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.749123 (E_RNA) where: Base-Base interactions energy: -189.447 where: short stacking energy: -100.422 Base-Backbone interact. energy: 3.527 local terms energy: -159.829378 where: bonds (distance) C4'-P energy: -46.052 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -43.007 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -7.851 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: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -937.592435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.592435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.592435 (E_RNA) where: Base-Base interactions energy: -641.041 where: short stacking energy: -296.431 Base-Backbone interact. energy: -1.537 local terms energy: -295.014401 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -54.717 flat angles C4'-P-C4' energy: -63.818 flat angles P-C4'-P energy: -41.137 tors. eta vs tors. theta energy: -89.772 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: 2, replica: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -878.351032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.351032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.351032 (E_RNA) where: Base-Base interactions energy: -606.005 where: short stacking energy: -263.631 Base-Backbone interact. energy: -0.787 local terms energy: -271.559144 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -54.259 flat angles C4'-P-C4' energy: -56.634 flat angles P-C4'-P energy: -42.471 tors. eta vs tors. theta energy: -76.336 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: 209 Temperature: 1.000000 Total energy: -833.073366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.073366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.073366 (E_RNA) where: Base-Base interactions energy: -569.227 where: short stacking energy: -234.004 Base-Backbone interact. energy: -0.954 local terms energy: -262.893148 where: bonds (distance) C4'-P energy: -49.863 bonds (distance) P-C4' energy: -47.866 flat angles C4'-P-C4' energy: -60.492 flat angles P-C4'-P energy: -40.641 tors. eta vs tors. theta energy: -64.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -808.254202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.254202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.254202 (E_RNA) where: Base-Base interactions energy: -554.956 where: short stacking energy: -232.456 Base-Backbone interact. energy: -1.688 local terms energy: -251.609890 where: bonds (distance) C4'-P energy: -44.250 bonds (distance) P-C4' energy: -49.796 flat angles C4'-P-C4' energy: -55.933 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -69.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -716.447365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.447365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.447365 (E_RNA) where: Base-Base interactions energy: -502.297 where: short stacking energy: -224.804 Base-Backbone interact. energy: 1.287 local terms energy: -215.437894 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -46.055 flat angles C4'-P-C4' energy: -51.145 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -53.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -647.327210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.327210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.327210 (E_RNA) where: Base-Base interactions energy: -419.270 where: short stacking energy: -187.461 Base-Backbone interact. energy: -1.048 local terms energy: -227.008917 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -55.366 flat angles C4'-P-C4' energy: -48.768 flat angles P-C4'-P energy: -33.805 tors. eta vs tors. theta energy: -44.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -591.827435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.827435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.827435 (E_RNA) where: Base-Base interactions energy: -407.998 where: short stacking energy: -168.167 Base-Backbone interact. energy: 2.197 local terms energy: -186.026275 where: bonds (distance) C4'-P energy: -47.222 bonds (distance) P-C4' energy: -42.303 flat angles C4'-P-C4' energy: -48.974 flat angles P-C4'-P energy: -21.499 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: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -426.014192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.014192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.014192 (E_RNA) where: Base-Base interactions energy: -240.728 where: short stacking energy: -138.321 Base-Backbone interact. energy: -0.970 local terms energy: -184.316638 where: bonds (distance) C4'-P energy: -41.404 bonds (distance) P-C4' energy: -42.285 flat angles C4'-P-C4' energy: -45.718 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -23.312 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: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -305.560797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.560797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.560797 (E_RNA) where: Base-Base interactions energy: -154.540 where: short stacking energy: -76.479 Base-Backbone interact. energy: -1.229 local terms energy: -149.791918 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -39.541 flat angles C4'-P-C4' energy: -44.945 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: 5.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -350.338682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.338682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.338682 (E_RNA) where: Base-Base interactions energy: -198.149 where: short stacking energy: -105.639 Base-Backbone interact. energy: -1.354 local terms energy: -150.835071 where: bonds (distance) C4'-P energy: -36.328 bonds (distance) P-C4' energy: -47.172 flat angles C4'-P-C4' energy: -40.575 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: 1.747 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: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -946.432075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.432075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.432075 (E_RNA) where: Base-Base interactions energy: -644.331 where: short stacking energy: -290.675 Base-Backbone interact. energy: -0.029 local terms energy: -302.072000 where: bonds (distance) C4'-P energy: -45.113 bonds (distance) P-C4' energy: -52.727 flat angles C4'-P-C4' energy: -64.743 flat angles P-C4'-P energy: -48.963 tors. eta vs tors. theta energy: -90.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -885.865014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.865014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.865014 (E_RNA) where: Base-Base interactions energy: -605.914 where: short stacking energy: -257.709 Base-Backbone interact. energy: -1.544 local terms energy: -278.406670 where: bonds (distance) C4'-P energy: -50.634 bonds (distance) P-C4' energy: -51.021 flat angles C4'-P-C4' energy: -55.313 flat angles P-C4'-P energy: -41.990 tors. eta vs tors. theta energy: -79.447 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: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -852.001431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.001431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.001431 (E_RNA) where: Base-Base interactions energy: -582.756 where: short stacking energy: -248.508 Base-Backbone interact. energy: 0.632 local terms energy: -269.877629 where: bonds (distance) C4'-P energy: -43.225 bonds (distance) P-C4' energy: -57.766 flat angles C4'-P-C4' energy: -54.465 flat angles P-C4'-P energy: -35.067 tors. eta vs tors. theta energy: -79.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -799.888340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.888340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.888340 (E_RNA) where: Base-Base interactions energy: -542.504 where: short stacking energy: -230.899 Base-Backbone interact. energy: -0.433 local terms energy: -256.951271 where: bonds (distance) C4'-P energy: -58.440 bonds (distance) P-C4' energy: -47.644 flat angles C4'-P-C4' energy: -47.051 flat angles P-C4'-P energy: -36.503 tors. eta vs tors. theta energy: -67.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -710.656001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.656001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.656001 (E_RNA) where: Base-Base interactions energy: -493.233 where: short stacking energy: -232.759 Base-Backbone interact. energy: -0.170 local terms energy: -217.253673 where: bonds (distance) C4'-P energy: -43.353 bonds (distance) P-C4' energy: -49.538 flat angles C4'-P-C4' energy: -44.191 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -54.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -666.442995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.442995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.442995 (E_RNA) where: Base-Base interactions energy: -449.293 where: short stacking energy: -211.428 Base-Backbone interact. energy: 0.668 local terms energy: -217.817921 where: bonds (distance) C4'-P energy: -44.227 bonds (distance) P-C4' energy: -47.965 flat angles C4'-P-C4' energy: -45.155 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -559.830829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.830829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.830829 (E_RNA) where: Base-Base interactions energy: -355.431 where: short stacking energy: -155.371 Base-Backbone interact. energy: -0.937 local terms energy: -203.462572 where: bonds (distance) C4'-P energy: -45.395 bonds (distance) P-C4' energy: -47.004 flat angles C4'-P-C4' energy: -46.092 flat angles P-C4'-P energy: -39.810 tors. eta vs tors. theta energy: -25.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -391.345410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.345410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.345410 (E_RNA) where: Base-Base interactions energy: -229.520 where: short stacking energy: -124.669 Base-Backbone interact. energy: -1.037 local terms energy: -160.788657 where: bonds (distance) C4'-P energy: -43.541 bonds (distance) P-C4' energy: -46.599 flat angles C4'-P-C4' energy: -38.347 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -7.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -365.128098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.128098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.128098 (E_RNA) where: Base-Base interactions energy: -208.466 where: short stacking energy: -117.341 Base-Backbone interact. energy: -0.918 local terms energy: -155.743631 where: bonds (distance) C4'-P energy: -47.644 bonds (distance) P-C4' energy: -43.236 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -10.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -352.374362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.374362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.374362 (E_RNA) where: Base-Base interactions energy: -193.096 where: short stacking energy: -103.109 Base-Backbone interact. energy: -0.682 local terms energy: -158.597264 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -48.069 flat angles C4'-P-C4' energy: -42.733 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -3.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -931.838111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.838111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.838111 (E_RNA) where: Base-Base interactions energy: -652.305 where: short stacking energy: -301.915 Base-Backbone interact. energy: -0.999 local terms energy: -278.534503 where: bonds (distance) C4'-P energy: -52.671 bonds (distance) P-C4' energy: -46.172 flat angles C4'-P-C4' energy: -52.998 flat angles P-C4'-P energy: -39.118 tors. eta vs tors. theta energy: -87.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -874.177508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.177508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.177508 (E_RNA) where: Base-Base interactions energy: -606.629 where: short stacking energy: -269.831 Base-Backbone interact. energy: -1.542 local terms energy: -266.006226 where: bonds (distance) C4'-P energy: -43.794 bonds (distance) P-C4' energy: -50.461 flat angles C4'-P-C4' energy: -56.363 flat angles P-C4'-P energy: -37.048 tors. eta vs tors. theta energy: -78.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -871.857072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.857072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.857072 (E_RNA) where: Base-Base interactions energy: -604.710 where: short stacking energy: -256.844 Base-Backbone interact. energy: -2.314 local terms energy: -264.832946 where: bonds (distance) C4'-P energy: -49.903 bonds (distance) P-C4' energy: -47.246 flat angles C4'-P-C4' energy: -54.525 flat angles P-C4'-P energy: -33.648 tors. eta vs tors. theta energy: -79.511 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: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -797.720307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.720307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.720307 (E_RNA) where: Base-Base interactions energy: -552.604 where: short stacking energy: -241.927 Base-Backbone interact. energy: 0.135 local terms energy: -245.251273 where: bonds (distance) C4'-P energy: -42.123 bonds (distance) P-C4' energy: -54.562 flat angles C4'-P-C4' energy: -48.684 flat angles P-C4'-P energy: -37.133 tors. eta vs tors. theta energy: -62.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -744.906499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.906499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.906499 (E_RNA) where: Base-Base interactions energy: -491.437 where: short stacking energy: -209.649 Base-Backbone interact. energy: -1.121 local terms energy: -252.348267 where: bonds (distance) C4'-P energy: -52.050 bonds (distance) P-C4' energy: -43.388 flat angles C4'-P-C4' energy: -55.835 flat angles P-C4'-P energy: -41.187 tors. eta vs tors. theta energy: -59.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -677.410083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.410083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.410083 (E_RNA) where: Base-Base interactions energy: -452.748 where: short stacking energy: -198.574 Base-Backbone interact. energy: -0.517 local terms energy: -224.145544 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -45.692 flat angles C4'-P-C4' energy: -49.734 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -526.731349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.731349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.731349 (E_RNA) where: Base-Base interactions energy: -333.411 where: short stacking energy: -152.774 Base-Backbone interact. energy: -2.843 local terms energy: -190.476499 where: bonds (distance) C4'-P energy: -48.861 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -31.604 tors. eta vs tors. theta energy: -33.950 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: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -401.457141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.457141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.457141 (E_RNA) where: Base-Base interactions energy: -215.001 where: short stacking energy: -128.823 Base-Backbone interact. energy: -1.325 local terms energy: -185.130957 where: bonds (distance) C4'-P energy: -41.357 bonds (distance) P-C4' energy: -52.920 flat angles C4'-P-C4' energy: -38.524 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -22.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -385.310559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.310559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.310559 (E_RNA) where: Base-Base interactions energy: -218.279 where: short stacking energy: -116.529 Base-Backbone interact. energy: 0.188 local terms energy: -167.219543 where: bonds (distance) C4'-P energy: -41.262 bonds (distance) P-C4' energy: -49.646 flat angles C4'-P-C4' energy: -44.057 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -7.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -318.806196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.806196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.806196 (E_RNA) where: Base-Base interactions energy: -169.536 where: short stacking energy: -90.048 Base-Backbone interact. energy: -0.527 local terms energy: -148.743065 where: bonds (distance) C4'-P energy: -39.295 bonds (distance) P-C4' energy: -46.100 flat angles C4'-P-C4' energy: -39.350 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: 2.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -951.990463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.990463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.990463 (E_RNA) where: Base-Base interactions energy: -674.336 where: short stacking energy: -286.066 Base-Backbone interact. energy: -0.781 local terms energy: -276.872856 where: bonds (distance) C4'-P energy: -52.214 bonds (distance) P-C4' energy: -51.429 flat angles C4'-P-C4' energy: -56.150 flat angles P-C4'-P energy: -33.682 tors. eta vs tors. theta energy: -83.397 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: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -862.105521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.105521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.105521 (E_RNA) where: Base-Base interactions energy: -590.881 where: short stacking energy: -257.224 Base-Backbone interact. energy: -1.259 local terms energy: -269.965461 where: bonds (distance) C4'-P energy: -51.994 bonds (distance) P-C4' energy: -61.302 flat angles C4'-P-C4' energy: -53.446 flat angles P-C4'-P energy: -31.748 tors. eta vs tors. theta energy: -71.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -894.336487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.336487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.336487 (E_RNA) where: Base-Base interactions energy: -628.089 where: short stacking energy: -262.542 Base-Backbone interact. energy: -1.763 local terms energy: -264.483898 where: bonds (distance) C4'-P energy: -51.032 bonds (distance) P-C4' energy: -49.808 flat angles C4'-P-C4' energy: -47.405 flat angles P-C4'-P energy: -35.504 tors. eta vs tors. theta energy: -80.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -792.559474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.559474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.559474 (E_RNA) where: Base-Base interactions energy: -547.810 where: short stacking energy: -227.798 Base-Backbone interact. energy: -1.228 local terms energy: -243.521231 where: bonds (distance) C4'-P energy: -46.416 bonds (distance) P-C4' energy: -54.849 flat angles C4'-P-C4' energy: -48.398 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -64.263 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: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -738.534066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.534066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.534066 (E_RNA) where: Base-Base interactions energy: -500.645 where: short stacking energy: -225.474 Base-Backbone interact. energy: -1.471 local terms energy: -236.418207 where: bonds (distance) C4'-P energy: -32.801 bonds (distance) P-C4' energy: -48.434 flat angles C4'-P-C4' energy: -60.355 flat angles P-C4'-P energy: -32.069 tors. eta vs tors. theta energy: -62.759 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: 6, replica: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -674.274665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.274665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.274665 (E_RNA) where: Base-Base interactions energy: -462.588 where: short stacking energy: -198.896 Base-Backbone interact. energy: -1.126 local terms energy: -210.560643 where: bonds (distance) C4'-P energy: -41.503 bonds (distance) P-C4' energy: -49.965 flat angles C4'-P-C4' energy: -46.190 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -49.084 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: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -547.472440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.472440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.472440 (E_RNA) where: Base-Base interactions energy: -334.209 where: short stacking energy: -167.209 Base-Backbone interact. energy: -1.902 local terms energy: -211.361581 where: bonds (distance) C4'-P energy: -37.865 bonds (distance) P-C4' energy: -48.030 flat angles C4'-P-C4' energy: -51.526 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -400.556796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.556796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.556796 (E_RNA) where: Base-Base interactions energy: -220.994 where: short stacking energy: -113.325 Base-Backbone interact. energy: -1.398 local terms energy: -178.164903 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -52.032 flat angles C4'-P-C4' energy: -46.453 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -13.563 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: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -382.900267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.900267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.900267 (E_RNA) where: Base-Base interactions energy: -212.239 where: short stacking energy: -114.220 Base-Backbone interact. energy: -0.668 local terms energy: -169.993618 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -52.576 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -13.182 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: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -300.946244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.946244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.946244 (E_RNA) where: Base-Base interactions energy: -155.844 where: short stacking energy: -78.369 Base-Backbone interact. energy: -1.680 local terms energy: -143.422371 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -40.135 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: 2.000 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: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -947.091257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.091257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.091257 (E_RNA) where: Base-Base interactions energy: -667.181 where: short stacking energy: -292.586 Base-Backbone interact. energy: -0.315 local terms energy: -279.595451 where: bonds (distance) C4'-P energy: -45.569 bonds (distance) P-C4' energy: -54.645 flat angles C4'-P-C4' energy: -60.370 flat angles P-C4'-P energy: -33.248 tors. eta vs tors. theta energy: -85.763 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: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -909.081446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.081446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.081446 (E_RNA) where: Base-Base interactions energy: -638.072 where: short stacking energy: -260.671 Base-Backbone interact. energy: 0.268 local terms energy: -271.278247 where: bonds (distance) C4'-P energy: -48.794 bonds (distance) P-C4' energy: -44.146 flat angles C4'-P-C4' energy: -56.640 flat angles P-C4'-P energy: -40.226 tors. eta vs tors. theta energy: -81.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -863.317767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.317767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.317767 (E_RNA) where: Base-Base interactions energy: -606.065 where: short stacking energy: -252.572 Base-Backbone interact. energy: -1.169 local terms energy: -256.084293 where: bonds (distance) C4'-P energy: -41.100 bonds (distance) P-C4' energy: -48.089 flat angles C4'-P-C4' energy: -57.242 flat angles P-C4'-P energy: -33.354 tors. eta vs tors. theta energy: -76.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -797.710596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.710596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.710596 (E_RNA) where: Base-Base interactions energy: -549.750 where: short stacking energy: -237.284 Base-Backbone interact. energy: -0.588 local terms energy: -247.372667 where: bonds (distance) C4'-P energy: -49.296 bonds (distance) P-C4' energy: -40.238 flat angles C4'-P-C4' energy: -55.839 flat angles P-C4'-P energy: -38.854 tors. eta vs tors. theta energy: -63.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -769.252448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.252448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.252448 (E_RNA) where: Base-Base interactions energy: -529.682 where: short stacking energy: -237.317 Base-Backbone interact. energy: -0.662 local terms energy: -238.908199 where: bonds (distance) C4'-P energy: -38.536 bonds (distance) P-C4' energy: -52.375 flat angles C4'-P-C4' energy: -56.259 flat angles P-C4'-P energy: -33.975 tors. eta vs tors. theta energy: -57.763 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: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -676.877132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.877132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.877132 (E_RNA) where: Base-Base interactions energy: -461.729 where: short stacking energy: -211.147 Base-Backbone interact. energy: -1.002 local terms energy: -214.146235 where: bonds (distance) C4'-P energy: -46.533 bonds (distance) P-C4' energy: -51.500 flat angles C4'-P-C4' energy: -40.468 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -483.903948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.903948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.903948 (E_RNA) where: Base-Base interactions energy: -325.210 where: short stacking energy: -129.002 Base-Backbone interact. energy: 0.215 local terms energy: -158.909584 where: bonds (distance) C4'-P energy: -35.228 bonds (distance) P-C4' energy: -46.116 flat angles C4'-P-C4' energy: -37.269 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -15.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -458.575236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.575236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.575236 (E_RNA) where: Base-Base interactions energy: -297.199 where: short stacking energy: -146.746 Base-Backbone interact. energy: 1.142 local terms energy: -162.518353 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -40.044 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -17.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -319.180327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.180327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.180327 (E_RNA) where: Base-Base interactions energy: -150.916 where: short stacking energy: -89.252 Base-Backbone interact. energy: -1.755 local terms energy: -166.509016 where: bonds (distance) C4'-P energy: -51.112 bonds (distance) P-C4' energy: -40.772 flat angles C4'-P-C4' energy: -37.573 flat angles P-C4'-P energy: -31.240 tors. eta vs tors. theta energy: -5.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -315.438267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.438267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.438267 (E_RNA) where: Base-Base interactions energy: -153.924 where: short stacking energy: -70.213 Base-Backbone interact. energy: 2.353 local terms energy: -163.866972 where: bonds (distance) C4'-P energy: -47.119 bonds (distance) P-C4' energy: -50.774 flat angles C4'-P-C4' energy: -46.832 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -5.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -958.183186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.183186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.183186 (E_RNA) where: Base-Base interactions energy: -669.747 where: short stacking energy: -281.961 Base-Backbone interact. energy: -0.076 local terms energy: -288.359288 where: bonds (distance) C4'-P energy: -52.824 bonds (distance) P-C4' energy: -50.878 flat angles C4'-P-C4' energy: -56.494 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -86.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -894.988377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.988377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.988377 (E_RNA) where: Base-Base interactions energy: -625.662 where: short stacking energy: -261.890 Base-Backbone interact. energy: -0.561 local terms energy: -268.764847 where: bonds (distance) C4'-P energy: -52.694 bonds (distance) P-C4' energy: -48.596 flat angles C4'-P-C4' energy: -58.868 flat angles P-C4'-P energy: -36.669 tors. eta vs tors. theta energy: -71.938 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: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -850.820381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.820381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.820381 (E_RNA) where: Base-Base interactions energy: -593.693 where: short stacking energy: -248.614 Base-Backbone interact. energy: -1.979 local terms energy: -255.149111 where: bonds (distance) C4'-P energy: -47.224 bonds (distance) P-C4' energy: -48.768 flat angles C4'-P-C4' energy: -57.807 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: -68.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -836.870835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.870835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.870835 (E_RNA) where: Base-Base interactions energy: -581.645 where: short stacking energy: -241.049 Base-Backbone interact. energy: -1.035 local terms energy: -254.190174 where: bonds (distance) C4'-P energy: -47.008 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -54.305 flat angles P-C4'-P energy: -41.688 tors. eta vs tors. theta energy: -64.060 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: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -775.822306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.822306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.822306 (E_RNA) where: Base-Base interactions energy: -525.465 where: short stacking energy: -225.533 Base-Backbone interact. energy: -0.895 local terms energy: -249.462635 where: bonds (distance) C4'-P energy: -44.856 bonds (distance) P-C4' energy: -49.323 flat angles C4'-P-C4' energy: -56.879 flat angles P-C4'-P energy: -33.811 tors. eta vs tors. theta energy: -64.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -684.771420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.771420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.771420 (E_RNA) where: Base-Base interactions energy: -459.209 where: short stacking energy: -200.755 Base-Backbone interact. energy: 1.851 local terms energy: -227.413134 where: bonds (distance) C4'-P energy: -45.129 bonds (distance) P-C4' energy: -45.947 flat angles C4'-P-C4' energy: -52.551 flat angles P-C4'-P energy: -32.841 tors. eta vs tors. theta energy: -50.945 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: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -495.184156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.184156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.184156 (E_RNA) where: Base-Base interactions energy: -309.080 where: short stacking energy: -143.712 Base-Backbone interact. energy: -0.851 local terms energy: -185.252688 where: bonds (distance) C4'-P energy: -35.448 bonds (distance) P-C4' energy: -51.884 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -34.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -435.426780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.426780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.426780 (E_RNA) where: Base-Base interactions energy: -262.687 where: short stacking energy: -132.566 Base-Backbone interact. energy: 2.696 local terms energy: -175.435317 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -56.258 flat angles C4'-P-C4' energy: -39.759 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -17.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -330.578268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.578268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.578268 (E_RNA) where: Base-Base interactions energy: -189.654 where: short stacking energy: -98.341 Base-Backbone interact. energy: 2.670 local terms energy: -143.594541 where: bonds (distance) C4'-P energy: -49.484 bonds (distance) P-C4' energy: -47.926 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -2.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -298.386406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.386406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.386406 (E_RNA) where: Base-Base interactions energy: -141.564 where: short stacking energy: -79.329 Base-Backbone interact. energy: -1.674 local terms energy: -155.148625 where: bonds (distance) C4'-P energy: -51.560 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -38.526 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -3.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -934.093712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.093712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.093712 (E_RNA) where: Base-Base interactions energy: -650.596 where: short stacking energy: -279.337 Base-Backbone interact. energy: -0.257 local terms energy: -283.240153 where: bonds (distance) C4'-P energy: -48.309 bonds (distance) P-C4' energy: -53.201 flat angles C4'-P-C4' energy: -58.172 flat angles P-C4'-P energy: -36.908 tors. eta vs tors. theta energy: -86.651 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: 2, replica: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -905.826979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.826979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.826979 (E_RNA) where: Base-Base interactions energy: -644.942 where: short stacking energy: -263.199 Base-Backbone interact. energy: 0.530 local terms energy: -261.414658 where: bonds (distance) C4'-P energy: -49.341 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -59.679 flat angles P-C4'-P energy: -37.165 tors. eta vs tors. theta energy: -73.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -867.021703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.021703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.021703 (E_RNA) where: Base-Base interactions energy: -595.397 where: short stacking energy: -250.848 Base-Backbone interact. energy: -0.488 local terms energy: -271.136663 where: bonds (distance) C4'-P energy: -55.160 bonds (distance) P-C4' energy: -58.768 flat angles C4'-P-C4' energy: -56.034 flat angles P-C4'-P energy: -33.366 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: 4, replica: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -763.696204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.696204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.696204 (E_RNA) where: Base-Base interactions energy: -513.897 where: short stacking energy: -232.138 Base-Backbone interact. energy: -1.101 local terms energy: -248.697420 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -52.130 flat angles C4'-P-C4' energy: -45.916 flat angles P-C4'-P energy: -34.799 tors. eta vs tors. theta energy: -70.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -795.161115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.161115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.161115 (E_RNA) where: Base-Base interactions energy: -563.542 where: short stacking energy: -232.890 Base-Backbone interact. energy: -0.847 local terms energy: -230.771609 where: bonds (distance) C4'-P energy: -43.712 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -50.435 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -62.537 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: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -628.906009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.906009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.906009 (E_RNA) where: Base-Base interactions energy: -410.220 where: short stacking energy: -184.992 Base-Backbone interact. energy: -1.655 local terms energy: -217.030952 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -43.706 flat angles C4'-P-C4' energy: -46.882 flat angles P-C4'-P energy: -36.220 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -575.050633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.050633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.050633 (E_RNA) where: Base-Base interactions energy: -366.761 where: short stacking energy: -174.007 Base-Backbone interact. energy: 0.576 local terms energy: -208.865311 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -47.229 flat angles C4'-P-C4' energy: -47.048 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -435.320599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.320599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.320599 (E_RNA) where: Base-Base interactions energy: -261.111 where: short stacking energy: -143.434 Base-Backbone interact. energy: -0.399 local terms energy: -173.810233 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -43.046 flat angles C4'-P-C4' energy: -45.681 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -16.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -330.173649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.173649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.173649 (E_RNA) where: Base-Base interactions energy: -196.795 where: short stacking energy: -101.212 Base-Backbone interact. energy: -0.929 local terms energy: -132.449485 where: bonds (distance) C4'-P energy: -45.234 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -8.087 tors. eta vs tors. theta energy: -2.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -347.667618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.667618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.667618 (E_RNA) where: Base-Base interactions energy: -204.572 where: short stacking energy: -95.096 Base-Backbone interact. energy: -1.303 local terms energy: -141.791958 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -39.530 flat angles C4'-P-C4' energy: -39.415 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -8.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -937.162718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.162718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.162718 (E_RNA) where: Base-Base interactions energy: -650.245 where: short stacking energy: -291.748 Base-Backbone interact. energy: -0.280 local terms energy: -286.637561 where: bonds (distance) C4'-P energy: -43.076 bonds (distance) P-C4' energy: -53.859 flat angles C4'-P-C4' energy: -59.972 flat angles P-C4'-P energy: -42.039 tors. eta vs tors. theta energy: -87.691 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: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -884.395476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.395476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.395476 (E_RNA) where: Base-Base interactions energy: -619.359 where: short stacking energy: -243.186 Base-Backbone interact. energy: -2.584 local terms energy: -262.452537 where: bonds (distance) C4'-P energy: -48.524 bonds (distance) P-C4' energy: -50.401 flat angles C4'-P-C4' energy: -55.308 flat angles P-C4'-P energy: -39.069 tors. eta vs tors. theta energy: -69.151 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: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -873.953703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.953703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.953703 (E_RNA) where: Base-Base interactions energy: -610.227 where: short stacking energy: -271.604 Base-Backbone interact. energy: -0.905 local terms energy: -262.822578 where: bonds (distance) C4'-P energy: -48.513 bonds (distance) P-C4' energy: -49.955 flat angles C4'-P-C4' energy: -50.728 flat angles P-C4'-P energy: -34.749 tors. eta vs tors. theta energy: -78.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -787.386095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.386095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.386095 (E_RNA) where: Base-Base interactions energy: -525.948 where: short stacking energy: -229.166 Base-Backbone interact. energy: -1.847 local terms energy: -259.590429 where: bonds (distance) C4'-P energy: -55.245 bonds (distance) P-C4' energy: -46.586 flat angles C4'-P-C4' energy: -55.088 flat angles P-C4'-P energy: -37.225 tors. eta vs tors. theta energy: -65.446 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: 5, replica: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -809.301232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.301232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.301232 (E_RNA) where: Base-Base interactions energy: -569.484 where: short stacking energy: -234.442 Base-Backbone interact. energy: -1.091 local terms energy: -238.725935 where: bonds (distance) C4'-P energy: -51.272 bonds (distance) P-C4' energy: -43.480 flat angles C4'-P-C4' energy: -43.096 flat angles P-C4'-P energy: -34.422 tors. eta vs tors. theta energy: -66.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -659.299458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.299458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.299458 (E_RNA) where: Base-Base interactions energy: -448.087 where: short stacking energy: -200.312 Base-Backbone interact. energy: -0.040 local terms energy: -211.171774 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -47.426 flat angles C4'-P-C4' energy: -54.410 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -45.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -585.356702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.356702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.356702 (E_RNA) where: Base-Base interactions energy: -386.706 where: short stacking energy: -174.492 Base-Backbone interact. energy: -0.812 local terms energy: -197.838689 where: bonds (distance) C4'-P energy: -49.120 bonds (distance) P-C4' energy: -42.107 flat angles C4'-P-C4' energy: -47.614 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -34.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -451.287432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.287432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.287432 (E_RNA) where: Base-Base interactions energy: -279.514 where: short stacking energy: -139.781 Base-Backbone interact. energy: -0.767 local terms energy: -171.005922 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -45.147 flat angles C4'-P-C4' energy: -37.311 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -27.554 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: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -415.397976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.397976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.397976 (E_RNA) where: Base-Base interactions energy: -250.039 where: short stacking energy: -119.157 Base-Backbone interact. energy: -0.525 local terms energy: -164.834117 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -48.253 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -16.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -320.831309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.831309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.831309 (E_RNA) where: Base-Base interactions energy: -162.120 where: short stacking energy: -90.989 Base-Backbone interact. energy: -0.626 local terms energy: -158.085012 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -36.215 flat angles C4'-P-C4' energy: -41.439 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -5.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -934.289310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.289310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.289310 (E_RNA) where: Base-Base interactions energy: -648.331 where: short stacking energy: -283.341 Base-Backbone interact. energy: -0.647 local terms energy: -285.311684 where: bonds (distance) C4'-P energy: -52.201 bonds (distance) P-C4' energy: -47.753 flat angles C4'-P-C4' energy: -57.624 flat angles P-C4'-P energy: -38.707 tors. eta vs tors. theta energy: -89.026 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: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -884.224365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.224365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.224365 (E_RNA) where: Base-Base interactions energy: -622.342 where: short stacking energy: -263.484 Base-Backbone interact. energy: -3.242 local terms energy: -258.640879 where: bonds (distance) C4'-P energy: -51.612 bonds (distance) P-C4' energy: -51.408 flat angles C4'-P-C4' energy: -47.593 flat angles P-C4'-P energy: -32.682 tors. eta vs tors. theta energy: -75.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -862.082186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.082186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.082186 (E_RNA) where: Base-Base interactions energy: -579.226 where: short stacking energy: -241.430 Base-Backbone interact. energy: -0.822 local terms energy: -282.034420 where: bonds (distance) C4'-P energy: -57.640 bonds (distance) P-C4' energy: -51.972 flat angles C4'-P-C4' energy: -49.944 flat angles P-C4'-P energy: -44.041 tors. eta vs tors. theta energy: -78.437 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: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -830.810360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.810360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.810360 (E_RNA) where: Base-Base interactions energy: -572.657 where: short stacking energy: -248.022 Base-Backbone interact. energy: 0.150 local terms energy: -258.303243 where: bonds (distance) C4'-P energy: -48.418 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -57.850 flat angles P-C4'-P energy: -33.754 tors. eta vs tors. theta energy: -73.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -749.412142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.412142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.412142 (E_RNA) where: Base-Base interactions energy: -507.836 where: short stacking energy: -215.193 Base-Backbone interact. energy: -0.600 local terms energy: -240.975856 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -49.427 flat angles C4'-P-C4' energy: -57.121 flat angles P-C4'-P energy: -40.000 tors. eta vs tors. theta energy: -55.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -670.324430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.324430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.324430 (E_RNA) where: Base-Base interactions energy: -437.140 where: short stacking energy: -208.649 Base-Backbone interact. energy: -0.262 local terms energy: -232.922754 where: bonds (distance) C4'-P energy: -41.656 bonds (distance) P-C4' energy: -47.278 flat angles C4'-P-C4' energy: -49.121 flat angles P-C4'-P energy: -33.480 tors. eta vs tors. theta energy: -61.388 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: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -553.084756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.084756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.084756 (E_RNA) where: Base-Base interactions energy: -346.675 where: short stacking energy: -165.018 Base-Backbone interact. energy: -1.201 local terms energy: -205.208692 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -48.292 flat angles C4'-P-C4' energy: -53.890 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -41.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -440.268330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.268330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.268330 (E_RNA) where: Base-Base interactions energy: -260.973 where: short stacking energy: -119.521 Base-Backbone interact. energy: 0.911 local terms energy: -180.207158 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -37.436 flat angles C4'-P-C4' energy: -44.201 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -27.679 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: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -442.411618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.411618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.411618 (E_RNA) where: Base-Base interactions energy: -251.765 where: short stacking energy: -134.372 Base-Backbone interact. energy: -0.265 local terms energy: -190.381096 where: bonds (distance) C4'-P energy: -50.622 bonds (distance) P-C4' energy: -38.020 flat angles C4'-P-C4' energy: -49.666 flat angles P-C4'-P energy: -34.024 tors. eta vs tors. theta energy: -18.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -317.578939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.578939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.578939 (E_RNA) where: Base-Base interactions energy: -184.044 where: short stacking energy: -91.187 Base-Backbone interact. energy: -1.700 local terms energy: -131.834942 where: bonds (distance) C4'-P energy: -33.117 bonds (distance) P-C4' energy: -38.991 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -2.160 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: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -944.979795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.979795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.979795 (E_RNA) where: Base-Base interactions energy: -641.008 where: short stacking energy: -275.448 Base-Backbone interact. energy: -0.199 local terms energy: -303.772396 where: bonds (distance) C4'-P energy: -52.026 bonds (distance) P-C4' energy: -59.547 flat angles C4'-P-C4' energy: -62.205 flat angles P-C4'-P energy: -45.234 tors. eta vs tors. theta energy: -84.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -889.695846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.695846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.695846 (E_RNA) where: Base-Base interactions energy: -616.075 where: short stacking energy: -249.219 Base-Backbone interact. energy: -1.106 local terms energy: -272.515523 where: bonds (distance) C4'-P energy: -48.114 bonds (distance) P-C4' energy: -53.824 flat angles C4'-P-C4' energy: -48.909 flat angles P-C4'-P energy: -47.587 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: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -853.863053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.863053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.863053 (E_RNA) where: Base-Base interactions energy: -586.220 where: short stacking energy: -250.755 Base-Backbone interact. energy: -1.151 local terms energy: -266.492829 where: bonds (distance) C4'-P energy: -39.464 bonds (distance) P-C4' energy: -52.291 flat angles C4'-P-C4' energy: -57.887 flat angles P-C4'-P energy: -45.656 tors. eta vs tors. theta energy: -71.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -849.444085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.444085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.444085 (E_RNA) where: Base-Base interactions energy: -588.805 where: short stacking energy: -264.092 Base-Backbone interact. energy: -1.070 local terms energy: -259.568855 where: bonds (distance) C4'-P energy: -49.263 bonds (distance) P-C4' energy: -42.320 flat angles C4'-P-C4' energy: -55.011 flat angles P-C4'-P energy: -34.797 tors. eta vs tors. theta energy: -78.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -703.461946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.461946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.461946 (E_RNA) where: Base-Base interactions energy: -481.159 where: short stacking energy: -220.233 Base-Backbone interact. energy: -1.585 local terms energy: -220.718045 where: bonds (distance) C4'-P energy: -44.294 bonds (distance) P-C4' energy: -47.283 flat angles C4'-P-C4' energy: -47.212 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -52.033 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: 218 Temperature: 1.150000 Total energy: -670.217979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.217979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.217979 (E_RNA) where: Base-Base interactions energy: -459.071 where: short stacking energy: -195.787 Base-Backbone interact. energy: -1.145 local terms energy: -210.002121 where: bonds (distance) C4'-P energy: -37.825 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -39.258 flat angles P-C4'-P energy: -31.958 tors. eta vs tors. theta energy: -59.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -563.740600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.740600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.740600 (E_RNA) where: Base-Base interactions energy: -373.386 where: short stacking energy: -145.788 Base-Backbone interact. energy: 0.977 local terms energy: -191.332379 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -50.273 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -37.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -416.270794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.270794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.270794 (E_RNA) where: Base-Base interactions energy: -243.190 where: short stacking energy: -117.060 Base-Backbone interact. energy: -1.458 local terms energy: -171.622214 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -44.910 flat angles C4'-P-C4' energy: -41.460 flat angles P-C4'-P energy: -17.797 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: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -454.411811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.411811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.411811 (E_RNA) where: Base-Base interactions energy: -276.815 where: short stacking energy: -132.883 Base-Backbone interact. energy: 0.277 local terms energy: -177.873898 where: bonds (distance) C4'-P energy: -45.427 bonds (distance) P-C4' energy: -47.561 flat angles C4'-P-C4' energy: -40.244 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -19.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -297.508233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.508233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.508233 (E_RNA) where: Base-Base interactions energy: -149.000 where: short stacking energy: -90.988 Base-Backbone interact. energy: 3.177 local terms energy: -151.684807 where: bonds (distance) C4'-P energy: -40.248 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -39.349 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -4.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -932.805048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.805048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.805048 (E_RNA) where: Base-Base interactions energy: -651.415 where: short stacking energy: -289.937 Base-Backbone interact. energy: -0.617 local terms energy: -280.772952 where: bonds (distance) C4'-P energy: -44.596 bonds (distance) P-C4' energy: -51.220 flat angles C4'-P-C4' energy: -59.553 flat angles P-C4'-P energy: -36.548 tors. eta vs tors. theta energy: -88.855 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: 219 Temperature: 0.950000 Total energy: -881.018382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.018382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.018382 (E_RNA) where: Base-Base interactions energy: -630.438 where: short stacking energy: -271.135 Base-Backbone interact. energy: -0.505 local terms energy: -250.075577 where: bonds (distance) C4'-P energy: -52.078 bonds (distance) P-C4' energy: -38.939 flat angles C4'-P-C4' energy: -49.035 flat angles P-C4'-P energy: -35.134 tors. eta vs tors. theta energy: -74.890 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: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -855.673464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.673464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.673464 (E_RNA) where: Base-Base interactions energy: -582.113 where: short stacking energy: -257.922 Base-Backbone interact. energy: -0.767 local terms energy: -272.793769 where: bonds (distance) C4'-P energy: -52.834 bonds (distance) P-C4' energy: -44.987 flat angles C4'-P-C4' energy: -60.422 flat angles P-C4'-P energy: -40.533 tors. eta vs tors. theta energy: -74.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -834.544187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.544187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.544187 (E_RNA) where: Base-Base interactions energy: -564.722 where: short stacking energy: -236.772 Base-Backbone interact. energy: 0.653 local terms energy: -270.475270 where: bonds (distance) C4'-P energy: -57.288 bonds (distance) P-C4' energy: -49.051 flat angles C4'-P-C4' energy: -59.106 flat angles P-C4'-P energy: -39.195 tors. eta vs tors. theta energy: -65.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -703.708965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.708965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.708965 (E_RNA) where: Base-Base interactions energy: -488.092 where: short stacking energy: -216.443 Base-Backbone interact. energy: -0.435 local terms energy: -215.182420 where: bonds (distance) C4'-P energy: -41.571 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -59.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -669.971408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.971408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.971408 (E_RNA) where: Base-Base interactions energy: -436.153 where: short stacking energy: -185.808 Base-Backbone interact. energy: -0.932 local terms energy: -232.886620 where: bonds (distance) C4'-P energy: -49.433 bonds (distance) P-C4' energy: -49.040 flat angles C4'-P-C4' energy: -49.162 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -54.918 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: 219 Temperature: 1.200000 Total energy: -658.958947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.958947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.958947 (E_RNA) where: Base-Base interactions energy: -440.674 where: short stacking energy: -198.289 Base-Backbone interact. energy: -1.976 local terms energy: -216.308356 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -44.029 flat angles C4'-P-C4' energy: -49.317 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -426.192221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.192221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.192221 (E_RNA) where: Base-Base interactions energy: -262.116 where: short stacking energy: -120.996 Base-Backbone interact. energy: -0.383 local terms energy: -163.693539 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -43.525 flat angles C4'-P-C4' energy: -44.840 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -17.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -410.896019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.896019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.896019 (E_RNA) where: Base-Base interactions energy: -249.397 where: short stacking energy: -106.614 Base-Backbone interact. energy: -1.700 local terms energy: -159.798788 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -46.546 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -17.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -341.355177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.355177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.355177 (E_RNA) where: Base-Base interactions energy: -205.030 where: short stacking energy: -94.501 Base-Backbone interact. energy: -1.875 local terms energy: -134.450440 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -41.408 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -9.917 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: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -899.994392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.994392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.994392 (E_RNA) where: Base-Base interactions energy: -610.606 where: short stacking energy: -278.209 Base-Backbone interact. energy: -0.709 local terms energy: -288.679356 where: bonds (distance) C4'-P energy: -52.363 bonds (distance) P-C4' energy: -54.281 flat angles C4'-P-C4' energy: -53.939 flat angles P-C4'-P energy: -45.160 tors. eta vs tors. theta energy: -82.936 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: 220 Temperature: 0.950000 Total energy: -901.123155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.123155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.123155 (E_RNA) where: Base-Base interactions energy: -615.073 where: short stacking energy: -280.525 Base-Backbone interact. energy: -0.281 local terms energy: -285.769124 where: bonds (distance) C4'-P energy: -47.424 bonds (distance) P-C4' energy: -52.091 flat angles C4'-P-C4' energy: -54.427 flat angles P-C4'-P energy: -43.690 tors. eta vs tors. theta energy: -88.137 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: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -872.604150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.604150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.604150 (E_RNA) where: Base-Base interactions energy: -608.339 where: short stacking energy: -258.053 Base-Backbone interact. energy: 0.948 local terms energy: -265.213047 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -40.989 flat angles C4'-P-C4' energy: -57.350 flat angles P-C4'-P energy: -42.162 tors. eta vs tors. theta energy: -77.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -815.049380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.049380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.049380 (E_RNA) where: Base-Base interactions energy: -551.416 where: short stacking energy: -242.616 Base-Backbone interact. energy: -0.938 local terms energy: -262.694970 where: bonds (distance) C4'-P energy: -48.995 bonds (distance) P-C4' energy: -55.081 flat angles C4'-P-C4' energy: -57.268 flat angles P-C4'-P energy: -36.521 tors. eta vs tors. theta energy: -64.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -692.800059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.800059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.800059 (E_RNA) where: Base-Base interactions energy: -461.753 where: short stacking energy: -198.098 Base-Backbone interact. energy: -2.438 local terms energy: -228.609107 where: bonds (distance) C4'-P energy: -50.039 bonds (distance) P-C4' energy: -41.002 flat angles C4'-P-C4' energy: -50.258 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -54.055 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: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -694.074265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.074265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.074265 (E_RNA) where: Base-Base interactions energy: -471.366 where: short stacking energy: -200.354 Base-Backbone interact. energy: 0.921 local terms energy: -223.629616 where: bonds (distance) C4'-P energy: -41.710 bonds (distance) P-C4' energy: -48.130 flat angles C4'-P-C4' energy: -52.092 flat angles P-C4'-P energy: -32.449 tors. eta vs tors. theta energy: -49.249 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: 8 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -643.553155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.553155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.553155 (E_RNA) where: Base-Base interactions energy: -436.707 where: short stacking energy: -189.518 Base-Backbone interact. energy: -4.219 local terms energy: -202.626734 where: bonds (distance) C4'-P energy: -48.141 bonds (distance) P-C4' energy: -40.497 flat angles C4'-P-C4' energy: -39.141 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -44.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -453.026965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.026965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.026965 (E_RNA) where: Base-Base interactions energy: -272.219 where: short stacking energy: -133.320 Base-Backbone interact. energy: -1.251 local terms energy: -179.557147 where: bonds (distance) C4'-P energy: -35.001 bonds (distance) P-C4' energy: -50.640 flat angles C4'-P-C4' energy: -43.976 flat angles P-C4'-P energy: -30.508 tors. eta vs tors. theta energy: -19.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -414.660974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.660974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.660974 (E_RNA) where: Base-Base interactions energy: -261.429 where: short stacking energy: -128.853 Base-Backbone interact. energy: 0.888 local terms energy: -154.119956 where: bonds (distance) C4'-P energy: -46.840 bonds (distance) P-C4' energy: -36.253 flat angles C4'-P-C4' energy: -37.671 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -19.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -305.034012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.034012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.034012 (E_RNA) where: Base-Base interactions energy: -147.694 where: short stacking energy: -87.869 Base-Backbone interact. energy: 1.607 local terms energy: -158.946814 where: bonds (distance) C4'-P energy: -45.842 bonds (distance) P-C4' energy: -51.181 flat angles C4'-P-C4' energy: -42.337 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -1.165 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: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -897.207482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.207482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.207482 (E_RNA) where: Base-Base interactions energy: -612.122 where: short stacking energy: -267.997 Base-Backbone interact. energy: -1.377 local terms energy: -283.708554 where: bonds (distance) C4'-P energy: -58.368 bonds (distance) P-C4' energy: -50.870 flat angles C4'-P-C4' energy: -60.874 flat angles P-C4'-P energy: -36.547 tors. eta vs tors. theta energy: -77.049 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: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -908.140720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.140720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.140720 (E_RNA) where: Base-Base interactions energy: -627.378 where: short stacking energy: -280.423 Base-Backbone interact. energy: -0.215 local terms energy: -280.548208 where: bonds (distance) C4'-P energy: -53.612 bonds (distance) P-C4' energy: -41.948 flat angles C4'-P-C4' energy: -57.317 flat angles P-C4'-P energy: -41.410 tors. eta vs tors. theta energy: -86.261 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: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -881.951207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.951207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.951207 (E_RNA) where: Base-Base interactions energy: -616.219 where: short stacking energy: -271.180 Base-Backbone interact. energy: -1.546 local terms energy: -264.186240 where: bonds (distance) C4'-P energy: -50.486 bonds (distance) P-C4' energy: -49.532 flat angles C4'-P-C4' energy: -52.156 flat angles P-C4'-P energy: -34.167 tors. eta vs tors. theta energy: -77.845 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: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -848.075705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.075705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.075705 (E_RNA) where: Base-Base interactions energy: -577.419 where: short stacking energy: -251.069 Base-Backbone interact. energy: -0.905 local terms energy: -269.752267 where: bonds (distance) C4'-P energy: -49.013 bonds (distance) P-C4' energy: -57.202 flat angles C4'-P-C4' energy: -54.029 flat angles P-C4'-P energy: -42.368 tors. eta vs tors. theta energy: -67.141 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: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -700.060326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.060326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.060326 (E_RNA) where: Base-Base interactions energy: -480.873 where: short stacking energy: -215.454 Base-Backbone interact. energy: -0.832 local terms energy: -218.355383 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -54.457 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -656.579014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.579014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.579014 (E_RNA) where: Base-Base interactions energy: -435.365 where: short stacking energy: -185.844 Base-Backbone interact. energy: -0.825 local terms energy: -220.389796 where: bonds (distance) C4'-P energy: -45.392 bonds (distance) P-C4' energy: -43.725 flat angles C4'-P-C4' energy: -45.198 flat angles P-C4'-P energy: -35.871 tors. eta vs tors. theta energy: -50.204 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: 221 Temperature: 1.200000 Total energy: -633.663017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.663017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.663017 (E_RNA) where: Base-Base interactions energy: -408.081 where: short stacking energy: -169.154 Base-Backbone interact. energy: -2.081 local terms energy: -223.501121 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -49.135 flat angles C4'-P-C4' energy: -48.443 flat angles P-C4'-P energy: -42.078 tors. eta vs tors. theta energy: -44.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -476.012820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.012820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.012820 (E_RNA) where: Base-Base interactions energy: -302.156 where: short stacking energy: -162.035 Base-Backbone interact. energy: -0.453 local terms energy: -173.403994 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -37.027 flat angles C4'-P-C4' energy: -41.193 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -32.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -437.124611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.124611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.124611 (E_RNA) where: Base-Base interactions energy: -266.628 where: short stacking energy: -144.597 Base-Backbone interact. energy: 5.866 local terms energy: -176.362884 where: bonds (distance) C4'-P energy: -51.208 bonds (distance) P-C4' energy: -36.277 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -33.201 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: 10, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -325.613138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.613138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.613138 (E_RNA) where: Base-Base interactions energy: -157.312 where: short stacking energy: -106.908 Base-Backbone interact. energy: 2.854 local terms energy: -171.154399 where: bonds (distance) C4'-P energy: -38.199 bonds (distance) P-C4' energy: -50.913 flat angles C4'-P-C4' energy: -42.394 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -10.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -927.193309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.193309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.193309 (E_RNA) where: Base-Base interactions energy: -652.716 where: short stacking energy: -276.382 Base-Backbone interact. energy: -0.924 local terms energy: -273.552682 where: bonds (distance) C4'-P energy: -44.927 bonds (distance) P-C4' energy: -48.084 flat angles C4'-P-C4' energy: -57.671 flat angles P-C4'-P energy: -39.438 tors. eta vs tors. theta energy: -83.433 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: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -880.876579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.876579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.876579 (E_RNA) where: Base-Base interactions energy: -589.480 where: short stacking energy: -264.968 Base-Backbone interact. energy: -2.327 local terms energy: -289.069040 where: bonds (distance) C4'-P energy: -52.398 bonds (distance) P-C4' energy: -55.800 flat angles C4'-P-C4' energy: -56.625 flat angles P-C4'-P energy: -43.790 tors. eta vs tors. theta energy: -80.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -859.534349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.534349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.534349 (E_RNA) where: Base-Base interactions energy: -606.718 where: short stacking energy: -264.684 Base-Backbone interact. energy: 0.112 local terms energy: -252.928110 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -51.754 flat angles C4'-P-C4' energy: -57.456 flat angles P-C4'-P energy: -31.177 tors. eta vs tors. theta energy: -71.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -828.538990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.538990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.538990 (E_RNA) where: Base-Base interactions energy: -580.657 where: short stacking energy: -244.170 Base-Backbone interact. energy: 0.572 local terms energy: -248.453548 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -49.236 flat angles C4'-P-C4' energy: -52.885 flat angles P-C4'-P energy: -37.738 tors. eta vs tors. theta energy: -73.652 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: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -706.804439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.804439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.804439 (E_RNA) where: Base-Base interactions energy: -479.535 where: short stacking energy: -211.249 Base-Backbone interact. energy: -1.080 local terms energy: -226.190126 where: bonds (distance) C4'-P energy: -46.143 bonds (distance) P-C4' energy: -49.285 flat angles C4'-P-C4' energy: -47.374 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: -52.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -651.122521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.122521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.122521 (E_RNA) where: Base-Base interactions energy: -432.872 where: short stacking energy: -205.524 Base-Backbone interact. energy: -0.707 local terms energy: -217.543631 where: bonds (distance) C4'-P energy: -39.022 bonds (distance) P-C4' energy: -48.905 flat angles C4'-P-C4' energy: -49.247 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -573.311305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.311305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.311305 (E_RNA) where: Base-Base interactions energy: -369.238 where: short stacking energy: -159.867 Base-Backbone interact. energy: 1.436 local terms energy: -205.509229 where: bonds (distance) C4'-P energy: -53.906 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -50.543 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -446.229853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.229853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.229853 (E_RNA) where: Base-Base interactions energy: -281.587 where: short stacking energy: -131.736 Base-Backbone interact. energy: 0.090 local terms energy: -164.732517 where: bonds (distance) C4'-P energy: -46.062 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -42.509 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -7.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -410.591905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.591905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.591905 (E_RNA) where: Base-Base interactions energy: -244.398 where: short stacking energy: -114.332 Base-Backbone interact. energy: -2.033 local terms energy: -164.160609 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -43.187 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -8.008 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: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -331.809658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.809658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.809658 (E_RNA) where: Base-Base interactions energy: -191.972 where: short stacking energy: -106.823 Base-Backbone interact. energy: -1.027 local terms energy: -138.810214 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -19.660 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: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -936.925563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.925563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.925563 (E_RNA) where: Base-Base interactions energy: -659.037 where: short stacking energy: -285.190 Base-Backbone interact. energy: -0.112 local terms energy: -277.776561 where: bonds (distance) C4'-P energy: -49.390 bonds (distance) P-C4' energy: -50.741 flat angles C4'-P-C4' energy: -56.117 flat angles P-C4'-P energy: -35.538 tors. eta vs tors. theta energy: -85.990 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: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -860.998568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.998568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.998568 (E_RNA) where: Base-Base interactions energy: -584.717 where: short stacking energy: -243.128 Base-Backbone interact. energy: -0.094 local terms energy: -276.187701 where: bonds (distance) C4'-P energy: -55.622 bonds (distance) P-C4' energy: -52.555 flat angles C4'-P-C4' energy: -55.925 flat angles P-C4'-P energy: -38.751 tors. eta vs tors. theta energy: -73.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -852.063737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.063737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.063737 (E_RNA) where: Base-Base interactions energy: -576.725 where: short stacking energy: -247.114 Base-Backbone interact. energy: -0.801 local terms energy: -274.537563 where: bonds (distance) C4'-P energy: -49.197 bonds (distance) P-C4' energy: -50.047 flat angles C4'-P-C4' energy: -60.231 flat angles P-C4'-P energy: -36.081 tors. eta vs tors. theta energy: -78.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -816.687704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.687704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.687704 (E_RNA) where: Base-Base interactions energy: -559.600 where: short stacking energy: -237.960 Base-Backbone interact. energy: -0.454 local terms energy: -256.633402 where: bonds (distance) C4'-P energy: -39.256 bonds (distance) P-C4' energy: -49.307 flat angles C4'-P-C4' energy: -51.952 flat angles P-C4'-P energy: -43.320 tors. eta vs tors. theta energy: -72.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -716.682456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.682456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.682456 (E_RNA) where: Base-Base interactions energy: -480.791 where: short stacking energy: -211.496 Base-Backbone interact. energy: -0.559 local terms energy: -235.331931 where: bonds (distance) C4'-P energy: -39.469 bonds (distance) P-C4' energy: -53.414 flat angles C4'-P-C4' energy: -51.840 flat angles P-C4'-P energy: -33.972 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: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -664.297136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.297136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.297136 (E_RNA) where: Base-Base interactions energy: -456.339 where: short stacking energy: -217.375 Base-Backbone interact. energy: -0.655 local terms energy: -207.302673 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -46.702 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -55.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -601.590041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.590041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.590041 (E_RNA) where: Base-Base interactions energy: -395.117 where: short stacking energy: -180.170 Base-Backbone interact. energy: -1.716 local terms energy: -204.756837 where: bonds (distance) C4'-P energy: -56.112 bonds (distance) P-C4' energy: -50.002 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -483.483340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.483340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.483340 (E_RNA) where: Base-Base interactions energy: -289.532 where: short stacking energy: -137.432 Base-Backbone interact. energy: -0.577 local terms energy: -193.374738 where: bonds (distance) C4'-P energy: -50.623 bonds (distance) P-C4' energy: -48.001 flat angles C4'-P-C4' energy: -49.034 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -18.310 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: 223 Temperature: 1.300000 Total energy: -416.640615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.640615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.640615 (E_RNA) where: Base-Base interactions energy: -243.097 where: short stacking energy: -116.201 Base-Backbone interact. energy: -0.612 local terms energy: -172.931544 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -43.886 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -17.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -316.663032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.663032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.663032 (E_RNA) where: Base-Base interactions energy: -171.089 where: short stacking energy: -109.271 Base-Backbone interact. energy: -0.180 local terms energy: -145.393898 where: bonds (distance) C4'-P energy: -45.261 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: 4.612 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: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -932.141512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.141512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.141512 (E_RNA) where: Base-Base interactions energy: -648.804 where: short stacking energy: -282.313 Base-Backbone interact. energy: -0.423 local terms energy: -282.914081 where: bonds (distance) C4'-P energy: -53.083 bonds (distance) P-C4' energy: -48.544 flat angles C4'-P-C4' energy: -62.357 flat angles P-C4'-P energy: -34.294 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: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -856.994821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.994821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.994821 (E_RNA) where: Base-Base interactions energy: -587.186 where: short stacking energy: -252.680 Base-Backbone interact. energy: -2.079 local terms energy: -267.730019 where: bonds (distance) C4'-P energy: -49.912 bonds (distance) P-C4' energy: -54.044 flat angles C4'-P-C4' energy: -57.622 flat angles P-C4'-P energy: -34.373 tors. eta vs tors. theta energy: -71.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -863.225012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.225012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.225012 (E_RNA) where: Base-Base interactions energy: -589.186 where: short stacking energy: -261.572 Base-Backbone interact. energy: -1.738 local terms energy: -272.301243 where: bonds (distance) C4'-P energy: -50.158 bonds (distance) P-C4' energy: -48.805 flat angles C4'-P-C4' energy: -56.554 flat angles P-C4'-P energy: -44.582 tors. eta vs tors. theta energy: -72.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -812.808441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.808441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.808441 (E_RNA) where: Base-Base interactions energy: -569.277 where: short stacking energy: -242.187 Base-Backbone interact. energy: -1.011 local terms energy: -242.521178 where: bonds (distance) C4'-P energy: -43.233 bonds (distance) P-C4' energy: -41.383 flat angles C4'-P-C4' energy: -49.247 flat angles P-C4'-P energy: -38.935 tors. eta vs tors. theta energy: -69.723 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: 5, replica: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -711.946099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.946099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.946099 (E_RNA) where: Base-Base interactions energy: -488.202 where: short stacking energy: -216.559 Base-Backbone interact. energy: -0.646 local terms energy: -223.097726 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -38.371 flat angles C4'-P-C4' energy: -52.299 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -56.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -645.349783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.349783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.349783 (E_RNA) where: Base-Base interactions energy: -432.867 where: short stacking energy: -187.453 Base-Backbone interact. energy: -0.253 local terms energy: -212.229816 where: bonds (distance) C4'-P energy: -38.773 bonds (distance) P-C4' energy: -52.697 flat angles C4'-P-C4' energy: -44.045 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -626.707871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.707871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.707871 (E_RNA) where: Base-Base interactions energy: -425.512 where: short stacking energy: -190.974 Base-Backbone interact. energy: 0.966 local terms energy: -202.162777 where: bonds (distance) C4'-P energy: -48.698 bonds (distance) P-C4' energy: -37.546 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -468.374132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.374132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.374132 (E_RNA) where: Base-Base interactions energy: -301.787 where: short stacking energy: -126.381 Base-Backbone interact. energy: -1.348 local terms energy: -165.239850 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -35.752 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -19.210 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: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -427.528062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.528062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.528062 (E_RNA) where: Base-Base interactions energy: -258.513 where: short stacking energy: -122.961 Base-Backbone interact. energy: -1.291 local terms energy: -167.724157 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -41.760 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -14.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -318.928948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.928948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.928948 (E_RNA) where: Base-Base interactions energy: -167.624 where: short stacking energy: -85.234 Base-Backbone interact. energy: 1.991 local terms energy: -153.296220 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -55.672 flat angles C4'-P-C4' energy: -44.685 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: 2.037 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: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -928.758877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.758877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.758877 (E_RNA) where: Base-Base interactions energy: -646.576 where: short stacking energy: -282.125 Base-Backbone interact. energy: -0.419 local terms energy: -281.763489 where: bonds (distance) C4'-P energy: -51.568 bonds (distance) P-C4' energy: -55.689 flat angles C4'-P-C4' energy: -60.517 flat angles P-C4'-P energy: -31.748 tors. eta vs tors. theta energy: -82.241 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: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -871.741089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.741089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.741089 (E_RNA) where: Base-Base interactions energy: -591.783 where: short stacking energy: -272.455 Base-Backbone interact. energy: -0.823 local terms energy: -279.134645 where: bonds (distance) C4'-P energy: -48.636 bonds (distance) P-C4' energy: -55.323 flat angles C4'-P-C4' energy: -59.163 flat angles P-C4'-P energy: -37.026 tors. eta vs tors. theta energy: -78.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -862.465002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.465002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.465002 (E_RNA) where: Base-Base interactions energy: -619.748 where: short stacking energy: -260.653 Base-Backbone interact. energy: 1.321 local terms energy: -244.037107 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -38.743 flat angles C4'-P-C4' energy: -49.013 flat angles P-C4'-P energy: -33.563 tors. eta vs tors. theta energy: -76.912 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: 4, replica: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -768.890681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.890681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.890681 (E_RNA) where: Base-Base interactions energy: -532.465 where: short stacking energy: -218.327 Base-Backbone interact. energy: -2.637 local terms energy: -233.789329 where: bonds (distance) C4'-P energy: -49.395 bonds (distance) P-C4' energy: -44.071 flat angles C4'-P-C4' energy: -48.364 flat angles P-C4'-P energy: -32.379 tors. eta vs tors. theta energy: -59.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -786.222844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.222844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.222844 (E_RNA) where: Base-Base interactions energy: -529.062 where: short stacking energy: -232.165 Base-Backbone interact. energy: 0.371 local terms energy: -257.531721 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -52.454 flat angles C4'-P-C4' energy: -53.371 flat angles P-C4'-P energy: -40.622 tors. eta vs tors. theta energy: -68.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -652.988965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.988965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.988965 (E_RNA) where: Base-Base interactions energy: -433.463 where: short stacking energy: -194.559 Base-Backbone interact. energy: -1.583 local terms energy: -217.942871 where: bonds (distance) C4'-P energy: -46.178 bonds (distance) P-C4' energy: -47.573 flat angles C4'-P-C4' energy: -54.840 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -43.194 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: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -597.160998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.160998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.160998 (E_RNA) where: Base-Base interactions energy: -377.204 where: short stacking energy: -159.764 Base-Backbone interact. energy: -1.866 local terms energy: -218.090875 where: bonds (distance) C4'-P energy: -44.719 bonds (distance) P-C4' energy: -52.925 flat angles C4'-P-C4' energy: -47.691 flat angles P-C4'-P energy: -38.334 tors. eta vs tors. theta energy: -34.422 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: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -441.888272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.888272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.888272 (E_RNA) where: Base-Base interactions energy: -266.998 where: short stacking energy: -125.594 Base-Backbone interact. energy: 1.972 local terms energy: -176.862781 where: bonds (distance) C4'-P energy: -31.308 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -47.102 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -22.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -417.161539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.161539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.161539 (E_RNA) where: Base-Base interactions energy: -218.360 where: short stacking energy: -105.081 Base-Backbone interact. energy: -2.464 local terms energy: -196.337563 where: bonds (distance) C4'-P energy: -45.617 bonds (distance) P-C4' energy: -50.311 flat angles C4'-P-C4' energy: -44.905 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -22.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -298.364615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.364615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.364615 (E_RNA) where: Base-Base interactions energy: -131.407 where: short stacking energy: -75.881 Base-Backbone interact. energy: -1.163 local terms energy: -165.795156 where: bonds (distance) C4'-P energy: -46.429 bonds (distance) P-C4' energy: -50.273 flat angles C4'-P-C4' energy: -41.997 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -3.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -924.763679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.763679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.763679 (E_RNA) where: Base-Base interactions energy: -639.506 where: short stacking energy: -293.984 Base-Backbone interact. energy: -0.047 local terms energy: -285.210282 where: bonds (distance) C4'-P energy: -49.473 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -57.229 flat angles P-C4'-P energy: -42.204 tors. eta vs tors. theta energy: -90.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -853.589363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.589363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.589363 (E_RNA) where: Base-Base interactions energy: -584.758 where: short stacking energy: -256.027 Base-Backbone interact. energy: -1.169 local terms energy: -267.662689 where: bonds (distance) C4'-P energy: -50.891 bonds (distance) P-C4' energy: -57.520 flat angles C4'-P-C4' energy: -54.237 flat angles P-C4'-P energy: -38.028 tors. eta vs tors. theta energy: -66.987 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: 226 Temperature: 1.000000 Total energy: -851.704974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.704974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.704974 (E_RNA) where: Base-Base interactions energy: -582.257 where: short stacking energy: -240.989 Base-Backbone interact. energy: -1.712 local terms energy: -267.736234 where: bonds (distance) C4'-P energy: -53.212 bonds (distance) P-C4' energy: -47.662 flat angles C4'-P-C4' energy: -58.761 flat angles P-C4'-P energy: -37.287 tors. eta vs tors. theta energy: -70.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -804.056305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.056305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.056305 (E_RNA) where: Base-Base interactions energy: -556.142 where: short stacking energy: -238.477 Base-Backbone interact. energy: -0.043 local terms energy: -247.871021 where: bonds (distance) C4'-P energy: -49.093 bonds (distance) P-C4' energy: -42.096 flat angles C4'-P-C4' energy: -53.776 flat angles P-C4'-P energy: -31.509 tors. eta vs tors. theta energy: -71.398 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: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -775.365569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.365569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.365569 (E_RNA) where: Base-Base interactions energy: -535.109 where: short stacking energy: -231.134 Base-Backbone interact. energy: -1.364 local terms energy: -238.892747 where: bonds (distance) C4'-P energy: -38.336 bonds (distance) P-C4' energy: -52.908 flat angles C4'-P-C4' energy: -50.323 flat angles P-C4'-P energy: -38.319 tors. eta vs tors. theta energy: -59.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -625.527687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.527687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.527687 (E_RNA) where: Base-Base interactions energy: -408.588 where: short stacking energy: -187.335 Base-Backbone interact. energy: 0.526 local terms energy: -217.465760 where: bonds (distance) C4'-P energy: -48.152 bonds (distance) P-C4' energy: -39.851 flat angles C4'-P-C4' energy: -56.290 flat angles P-C4'-P energy: -29.428 tors. eta vs tors. theta energy: -43.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -616.460563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.460563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.460563 (E_RNA) where: Base-Base interactions energy: -389.427 where: short stacking energy: -173.341 Base-Backbone interact. energy: -1.345 local terms energy: -225.688436 where: bonds (distance) C4'-P energy: -47.240 bonds (distance) P-C4' energy: -44.959 flat angles C4'-P-C4' energy: -52.549 flat angles P-C4'-P energy: -41.210 tors. eta vs tors. theta energy: -39.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -442.090482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.090482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.090482 (E_RNA) where: Base-Base interactions energy: -260.182 where: short stacking energy: -115.860 Base-Backbone interact. energy: 1.258 local terms energy: -183.166570 where: bonds (distance) C4'-P energy: -44.445 bonds (distance) P-C4' energy: -47.589 flat angles C4'-P-C4' energy: -42.593 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -15.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -411.462181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.462181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.462181 (E_RNA) where: Base-Base interactions energy: -235.392 where: short stacking energy: -108.349 Base-Backbone interact. energy: -1.477 local terms energy: -174.593617 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -49.578 flat angles C4'-P-C4' energy: -37.808 flat angles P-C4'-P energy: -34.043 tors. eta vs tors. theta energy: -6.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -313.243643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.243643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.243643 (E_RNA) where: Base-Base interactions energy: -153.551 where: short stacking energy: -97.760 Base-Backbone interact. energy: 1.724 local terms energy: -161.416784 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -39.667 flat angles C4'-P-C4' energy: -46.323 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -12.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -931.452436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.452436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.452436 (E_RNA) where: Base-Base interactions energy: -648.010 where: short stacking energy: -298.876 Base-Backbone interact. energy: -1.240 local terms energy: -282.202369 where: bonds (distance) C4'-P energy: -48.407 bonds (distance) P-C4' energy: -47.844 flat angles C4'-P-C4' energy: -55.937 flat angles P-C4'-P energy: -39.023 tors. eta vs tors. theta energy: -90.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -868.365493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.365493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.365493 (E_RNA) where: Base-Base interactions energy: -593.953 where: short stacking energy: -255.220 Base-Backbone interact. energy: 0.973 local terms energy: -275.384988 where: bonds (distance) C4'-P energy: -51.301 bonds (distance) P-C4' energy: -54.604 flat angles C4'-P-C4' energy: -56.483 flat angles P-C4'-P energy: -36.961 tors. eta vs tors. theta energy: -76.036 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: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -842.357435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.357435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.357435 (E_RNA) where: Base-Base interactions energy: -577.956 where: short stacking energy: -250.855 Base-Backbone interact. energy: -1.965 local terms energy: -262.436579 where: bonds (distance) C4'-P energy: -53.179 bonds (distance) P-C4' energy: -50.890 flat angles C4'-P-C4' energy: -61.219 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -69.957 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: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -837.975463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.975463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.975463 (E_RNA) where: Base-Base interactions energy: -587.599 where: short stacking energy: -254.856 Base-Backbone interact. energy: -0.738 local terms energy: -249.638571 where: bonds (distance) C4'-P energy: -44.405 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -48.967 flat angles P-C4'-P energy: -39.884 tors. eta vs tors. theta energy: -70.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -765.854396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.854396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.854396 (E_RNA) where: Base-Base interactions energy: -513.825 where: short stacking energy: -222.609 Base-Backbone interact. energy: -1.348 local terms energy: -250.681504 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -55.923 flat angles C4'-P-C4' energy: -57.761 flat angles P-C4'-P energy: -43.012 tors. eta vs tors. theta energy: -63.487 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: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -622.365709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.365709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.365709 (E_RNA) where: Base-Base interactions energy: -396.331 where: short stacking energy: -175.572 Base-Backbone interact. energy: 0.333 local terms energy: -226.367966 where: bonds (distance) C4'-P energy: -48.154 bonds (distance) P-C4' energy: -52.332 flat angles C4'-P-C4' energy: -46.434 flat angles P-C4'-P energy: -34.675 tors. eta vs tors. theta energy: -44.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -600.637974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.637974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.637974 (E_RNA) where: Base-Base interactions energy: -399.321 where: short stacking energy: -174.977 Base-Backbone interact. energy: -0.121 local terms energy: -201.196202 where: bonds (distance) C4'-P energy: -47.353 bonds (distance) P-C4' energy: -45.694 flat angles C4'-P-C4' energy: -39.340 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -40.298 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: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -375.527438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.527438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.527438 (E_RNA) where: Base-Base interactions energy: -199.619 where: short stacking energy: -120.538 Base-Backbone interact. energy: 0.559 local terms energy: -176.467530 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -52.692 flat angles C4'-P-C4' energy: -45.271 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -17.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -401.680356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.680356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.680356 (E_RNA) where: Base-Base interactions energy: -229.903 where: short stacking energy: -119.249 Base-Backbone interact. energy: 1.001 local terms energy: -172.777895 where: bonds (distance) C4'-P energy: -41.389 bonds (distance) P-C4' energy: -47.726 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -19.428 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: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -303.510529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.510529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.510529 (E_RNA) where: Base-Base interactions energy: -140.667 where: short stacking energy: -78.901 Base-Backbone interact. energy: -0.418 local terms energy: -162.425620 where: bonds (distance) C4'-P energy: -45.106 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -45.163 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -4.067 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: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -932.602355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.602355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.602355 (E_RNA) where: Base-Base interactions energy: -639.313 where: short stacking energy: -284.539 Base-Backbone interact. energy: 0.685 local terms energy: -293.974368 where: bonds (distance) C4'-P energy: -57.523 bonds (distance) P-C4' energy: -48.648 flat angles C4'-P-C4' energy: -57.652 flat angles P-C4'-P energy: -43.225 tors. eta vs tors. theta energy: -86.926 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: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -856.188780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.188780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.188780 (E_RNA) where: Base-Base interactions energy: -580.564 where: short stacking energy: -246.948 Base-Backbone interact. energy: -2.137 local terms energy: -273.487307 where: bonds (distance) C4'-P energy: -47.847 bonds (distance) P-C4' energy: -54.593 flat angles C4'-P-C4' energy: -53.400 flat angles P-C4'-P energy: -43.218 tors. eta vs tors. theta energy: -74.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -821.929662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.929662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.929662 (E_RNA) where: Base-Base interactions energy: -567.639 where: short stacking energy: -239.168 Base-Backbone interact. energy: -1.201 local terms energy: -253.088982 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -50.688 flat angles C4'-P-C4' energy: -51.886 flat angles P-C4'-P energy: -38.394 tors. eta vs tors. theta energy: -68.030 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: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -817.321004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.321004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.321004 (E_RNA) where: Base-Base interactions energy: -554.113 where: short stacking energy: -238.097 Base-Backbone interact. energy: -2.560 local terms energy: -260.648483 where: bonds (distance) C4'-P energy: -52.592 bonds (distance) P-C4' energy: -48.826 flat angles C4'-P-C4' energy: -50.264 flat angles P-C4'-P energy: -44.759 tors. eta vs tors. theta energy: -64.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -754.692163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.692163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.692163 (E_RNA) where: Base-Base interactions energy: -519.981 where: short stacking energy: -228.242 Base-Backbone interact. energy: -0.973 local terms energy: -233.737313 where: bonds (distance) C4'-P energy: -47.248 bonds (distance) P-C4' energy: -49.507 flat angles C4'-P-C4' energy: -43.572 flat angles P-C4'-P energy: -33.983 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: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -637.673052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.673052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.673052 (E_RNA) where: Base-Base interactions energy: -412.095 where: short stacking energy: -191.692 Base-Backbone interact. energy: 1.646 local terms energy: -227.224940 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -55.931 flat angles C4'-P-C4' energy: -52.767 flat angles P-C4'-P energy: -38.969 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -592.821828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.821828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.821828 (E_RNA) where: Base-Base interactions energy: -383.552 where: short stacking energy: -168.731 Base-Backbone interact. energy: 1.224 local terms energy: -210.493247 where: bonds (distance) C4'-P energy: -43.274 bonds (distance) P-C4' energy: -47.937 flat angles C4'-P-C4' energy: -51.754 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -437.586459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.586459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.586459 (E_RNA) where: Base-Base interactions energy: -264.116 where: short stacking energy: -148.932 Base-Backbone interact. energy: -1.876 local terms energy: -171.594236 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -46.594 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -32.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -457.221658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.221658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.221658 (E_RNA) where: Base-Base interactions energy: -271.019 where: short stacking energy: -139.971 Base-Backbone interact. energy: -0.426 local terms energy: -185.776634 where: bonds (distance) C4'-P energy: -50.043 bonds (distance) P-C4' energy: -47.034 flat angles C4'-P-C4' energy: -44.686 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -20.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -315.262371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.262371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.262371 (E_RNA) where: Base-Base interactions energy: -156.591 where: short stacking energy: -104.152 Base-Backbone interact. energy: 0.178 local terms energy: -158.849362 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -42.586 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -14.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -929.574315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.574315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.574315 (E_RNA) where: Base-Base interactions energy: -632.968 where: short stacking energy: -297.978 Base-Backbone interact. energy: -0.501 local terms energy: -296.105931 where: bonds (distance) C4'-P energy: -56.791 bonds (distance) P-C4' energy: -47.442 flat angles C4'-P-C4' energy: -59.196 flat angles P-C4'-P energy: -37.973 tors. eta vs tors. theta energy: -94.703 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: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -857.349689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.349689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.349689 (E_RNA) where: Base-Base interactions energy: -586.288 where: short stacking energy: -244.648 Base-Backbone interact. energy: -0.859 local terms energy: -270.202594 where: bonds (distance) C4'-P energy: -50.448 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -60.974 flat angles P-C4'-P energy: -41.952 tors. eta vs tors. theta energy: -70.736 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: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -832.870022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.870022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.870022 (E_RNA) where: Base-Base interactions energy: -559.948 where: short stacking energy: -249.751 Base-Backbone interact. energy: -0.174 local terms energy: -272.748622 where: bonds (distance) C4'-P energy: -50.673 bonds (distance) P-C4' energy: -52.814 flat angles C4'-P-C4' energy: -58.823 flat angles P-C4'-P energy: -32.674 tors. eta vs tors. theta energy: -77.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -853.281512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.281512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.281512 (E_RNA) where: Base-Base interactions energy: -579.066 where: short stacking energy: -249.325 Base-Backbone interact. energy: -1.251 local terms energy: -272.964768 where: bonds (distance) C4'-P energy: -60.965 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -50.685 flat angles P-C4'-P energy: -37.811 tors. eta vs tors. theta energy: -77.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -741.150185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.150185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.150185 (E_RNA) where: Base-Base interactions energy: -504.803 where: short stacking energy: -204.892 Base-Backbone interact. energy: -0.946 local terms energy: -235.401057 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -47.937 flat angles C4'-P-C4' energy: -51.729 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -58.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -579.341429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.341429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.341429 (E_RNA) where: Base-Base interactions energy: -385.792 where: short stacking energy: -170.870 Base-Backbone interact. energy: 0.740 local terms energy: -194.289087 where: bonds (distance) C4'-P energy: -44.700 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -43.464 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -35.663 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: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -568.981207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.981207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.981207 (E_RNA) where: Base-Base interactions energy: -362.468 where: short stacking energy: -166.145 Base-Backbone interact. energy: -3.520 local terms energy: -202.993380 where: bonds (distance) C4'-P energy: -38.165 bonds (distance) P-C4' energy: -50.399 flat angles C4'-P-C4' energy: -45.828 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -36.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -457.297033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.297033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.297033 (E_RNA) where: Base-Base interactions energy: -289.542 where: short stacking energy: -161.555 Base-Backbone interact. energy: 1.391 local terms energy: -169.145479 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -33.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -429.888304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.888304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.888304 (E_RNA) where: Base-Base interactions energy: -253.620 where: short stacking energy: -120.780 Base-Backbone interact. energy: -0.457 local terms energy: -175.811163 where: bonds (distance) C4'-P energy: -40.856 bonds (distance) P-C4' energy: -52.063 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -21.409 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: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -297.732038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.732038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.732038 (E_RNA) where: Base-Base interactions energy: -151.012 where: short stacking energy: -87.310 Base-Backbone interact. energy: -0.810 local terms energy: -145.909705 where: bonds (distance) C4'-P energy: -44.196 bonds (distance) P-C4' energy: -43.337 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: 4.183 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: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -931.512590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.512590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.512590 (E_RNA) where: Base-Base interactions energy: -633.125 where: short stacking energy: -287.952 Base-Backbone interact. energy: -0.627 local terms energy: -297.760228 where: bonds (distance) C4'-P energy: -52.478 bonds (distance) P-C4' energy: -51.415 flat angles C4'-P-C4' energy: -57.653 flat angles P-C4'-P energy: -45.204 tors. eta vs tors. theta energy: -91.010 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: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -859.881957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.881957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.881957 (E_RNA) where: Base-Base interactions energy: -585.845 where: short stacking energy: -257.936 Base-Backbone interact. energy: -1.315 local terms energy: -272.722361 where: bonds (distance) C4'-P energy: -49.174 bonds (distance) P-C4' energy: -53.847 flat angles C4'-P-C4' energy: -58.204 flat angles P-C4'-P energy: -38.329 tors. eta vs tors. theta energy: -73.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -870.738842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.738842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.738842 (E_RNA) where: Base-Base interactions energy: -603.938 where: short stacking energy: -260.472 Base-Backbone interact. energy: 0.636 local terms energy: -267.437286 where: bonds (distance) C4'-P energy: -48.894 bonds (distance) P-C4' energy: -46.681 flat angles C4'-P-C4' energy: -48.034 flat angles P-C4'-P energy: -43.423 tors. eta vs tors. theta energy: -80.405 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: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -828.237344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.237344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.237344 (E_RNA) where: Base-Base interactions energy: -571.817 where: short stacking energy: -244.610 Base-Backbone interact. energy: -0.897 local terms energy: -255.523055 where: bonds (distance) C4'-P energy: -47.140 bonds (distance) P-C4' energy: -48.536 flat angles C4'-P-C4' energy: -57.312 flat angles P-C4'-P energy: -39.398 tors. eta vs tors. theta energy: -63.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -706.743165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.743165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.743165 (E_RNA) where: Base-Base interactions energy: -478.832 where: short stacking energy: -209.471 Base-Backbone interact. energy: -0.561 local terms energy: -227.350474 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -50.286 flat angles C4'-P-C4' energy: -43.244 flat angles P-C4'-P energy: -32.497 tors. eta vs tors. theta energy: -57.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -585.561521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.561521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.561521 (E_RNA) where: Base-Base interactions energy: -354.559 where: short stacking energy: -165.780 Base-Backbone interact. energy: -0.621 local terms energy: -230.381774 where: bonds (distance) C4'-P energy: -49.489 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -50.876 flat angles P-C4'-P energy: -40.460 tors. eta vs tors. theta energy: -46.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -569.036328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.036328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.036328 (E_RNA) where: Base-Base interactions energy: -375.813 where: short stacking energy: -174.928 Base-Backbone interact. energy: -0.610 local terms energy: -192.613286 where: bonds (distance) C4'-P energy: -36.205 bonds (distance) P-C4' energy: -48.062 flat angles C4'-P-C4' energy: -57.960 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -34.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -445.799399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.799399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.799399 (E_RNA) where: Base-Base interactions energy: -263.358 where: short stacking energy: -123.683 Base-Backbone interact. energy: -1.521 local terms energy: -180.919889 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -50.769 flat angles C4'-P-C4' energy: -43.845 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -10.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -434.256200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.256200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.256200 (E_RNA) where: Base-Base interactions energy: -258.774 where: short stacking energy: -127.519 Base-Backbone interact. energy: -0.299 local terms energy: -175.182838 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -45.602 flat angles C4'-P-C4' energy: -44.774 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -21.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -352.527191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.527191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.527191 (E_RNA) where: Base-Base interactions energy: -197.960 where: short stacking energy: -114.042 Base-Backbone interact. energy: -0.630 local terms energy: -153.937160 where: bonds (distance) C4'-P energy: -36.225 bonds (distance) P-C4' energy: -42.918 flat angles C4'-P-C4' energy: -43.246 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -10.112 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: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -940.406886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.406886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.406886 (E_RNA) where: Base-Base interactions energy: -643.460 where: short stacking energy: -299.447 Base-Backbone interact. energy: -0.122 local terms energy: -296.824759 where: bonds (distance) C4'-P energy: -50.047 bonds (distance) P-C4' energy: -52.054 flat angles C4'-P-C4' energy: -56.450 flat angles P-C4'-P energy: -48.075 tors. eta vs tors. theta energy: -90.198 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: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -894.732234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.732234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.732234 (E_RNA) where: Base-Base interactions energy: -601.751 where: short stacking energy: -247.768 Base-Backbone interact. energy: 2.389 local terms energy: -295.370791 where: bonds (distance) C4'-P energy: -55.874 bonds (distance) P-C4' energy: -51.802 flat angles C4'-P-C4' energy: -55.208 flat angles P-C4'-P energy: -45.726 tors. eta vs tors. theta energy: -86.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -836.859004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.859004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.859004 (E_RNA) where: Base-Base interactions energy: -578.108 where: short stacking energy: -266.936 Base-Backbone interact. energy: -0.421 local terms energy: -258.329183 where: bonds (distance) C4'-P energy: -50.588 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -56.178 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -75.681 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: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -817.392232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.392232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.392232 (E_RNA) where: Base-Base interactions energy: -561.874 where: short stacking energy: -239.237 Base-Backbone interact. energy: -0.568 local terms energy: -254.950163 where: bonds (distance) C4'-P energy: -48.416 bonds (distance) P-C4' energy: -52.249 flat angles C4'-P-C4' energy: -55.461 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -68.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -732.019553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.019553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.019553 (E_RNA) where: Base-Base interactions energy: -495.438 where: short stacking energy: -207.827 Base-Backbone interact. energy: -0.400 local terms energy: -236.181211 where: bonds (distance) C4'-P energy: -47.614 bonds (distance) P-C4' energy: -51.017 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -37.112 tors. eta vs tors. theta energy: -58.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -590.872688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.872688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.872688 (E_RNA) where: Base-Base interactions energy: -383.829 where: short stacking energy: -189.505 Base-Backbone interact. energy: 0.401 local terms energy: -207.444325 where: bonds (distance) C4'-P energy: -35.619 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -51.366 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -576.753580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.753580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.753580 (E_RNA) where: Base-Base interactions energy: -377.884 where: short stacking energy: -164.992 Base-Backbone interact. energy: 1.104 local terms energy: -199.973422 where: bonds (distance) C4'-P energy: -42.468 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -48.474 flat angles P-C4'-P energy: -33.985 tors. eta vs tors. theta energy: -34.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -463.439357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.439357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.439357 (E_RNA) where: Base-Base interactions energy: -262.916 where: short stacking energy: -144.591 Base-Backbone interact. energy: 0.151 local terms energy: -200.674433 where: bonds (distance) C4'-P energy: -46.592 bonds (distance) P-C4' energy: -46.452 flat angles C4'-P-C4' energy: -52.614 flat angles P-C4'-P energy: -30.467 tors. eta vs tors. theta energy: -24.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -413.155889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.155889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.155889 (E_RNA) where: Base-Base interactions energy: -266.154 where: short stacking energy: -124.249 Base-Backbone interact. energy: -0.279 local terms energy: -146.723348 where: bonds (distance) C4'-P energy: -34.616 bonds (distance) P-C4' energy: -43.239 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -12.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -306.457629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.457629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.457629 (E_RNA) where: Base-Base interactions energy: -159.961 where: short stacking energy: -103.218 Base-Backbone interact. energy: 0.781 local terms energy: -147.277613 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -49.790 flat angles C4'-P-C4' energy: -41.662 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -10.271 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: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -927.399505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.399505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.399505 (E_RNA) where: Base-Base interactions energy: -647.656 where: short stacking energy: -292.088 Base-Backbone interact. energy: -0.596 local terms energy: -279.147524 where: bonds (distance) C4'-P energy: -47.316 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -61.297 flat angles P-C4'-P energy: -35.369 tors. eta vs tors. theta energy: -89.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -894.762182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.762182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.762182 (E_RNA) where: Base-Base interactions energy: -617.054 where: short stacking energy: -289.571 Base-Backbone interact. energy: -2.478 local terms energy: -275.230694 where: bonds (distance) C4'-P energy: -51.352 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -54.581 flat angles P-C4'-P energy: -42.725 tors. eta vs tors. theta energy: -79.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -850.400340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.400340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.400340 (E_RNA) where: Base-Base interactions energy: -588.899 where: short stacking energy: -260.516 Base-Backbone interact. energy: -0.699 local terms energy: -260.802238 where: bonds (distance) C4'-P energy: -43.173 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -59.855 flat angles P-C4'-P energy: -37.010 tors. eta vs tors. theta energy: -75.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -830.473029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.473029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.473029 (E_RNA) where: Base-Base interactions energy: -566.817 where: short stacking energy: -254.929 Base-Backbone interact. energy: -1.320 local terms energy: -262.335975 where: bonds (distance) C4'-P energy: -45.928 bonds (distance) P-C4' energy: -50.659 flat angles C4'-P-C4' energy: -55.562 flat angles P-C4'-P energy: -35.131 tors. eta vs tors. theta energy: -75.056 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: 232 Temperature: 1.100000 Total energy: -747.156946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.156946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.156946 (E_RNA) where: Base-Base interactions energy: -511.905 where: short stacking energy: -197.028 Base-Backbone interact. energy: 1.187 local terms energy: -236.438425 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -51.896 flat angles C4'-P-C4' energy: -47.314 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -61.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -601.055794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.055794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.055794 (E_RNA) where: Base-Base interactions energy: -379.554 where: short stacking energy: -166.665 Base-Backbone interact. energy: 1.216 local terms energy: -222.717849 where: bonds (distance) C4'-P energy: -48.099 bonds (distance) P-C4' energy: -49.397 flat angles C4'-P-C4' energy: -43.251 flat angles P-C4'-P energy: -36.756 tors. eta vs tors. theta energy: -45.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -580.288906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.288906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.288906 (E_RNA) where: Base-Base interactions energy: -375.845 where: short stacking energy: -164.664 Base-Backbone interact. energy: -1.397 local terms energy: -203.047073 where: bonds (distance) C4'-P energy: -39.028 bonds (distance) P-C4' energy: -54.852 flat angles C4'-P-C4' energy: -50.496 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -33.830 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: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -449.119729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.119729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.119729 (E_RNA) where: Base-Base interactions energy: -265.821 where: short stacking energy: -134.058 Base-Backbone interact. energy: -0.647 local terms energy: -182.652030 where: bonds (distance) C4'-P energy: -47.016 bonds (distance) P-C4' energy: -35.312 flat angles C4'-P-C4' energy: -54.716 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -18.720 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: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -433.034725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.034725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.034725 (E_RNA) where: Base-Base interactions energy: -231.862 where: short stacking energy: -118.484 Base-Backbone interact. energy: -1.362 local terms energy: -199.811116 where: bonds (distance) C4'-P energy: -42.135 bonds (distance) P-C4' energy: -49.259 flat angles C4'-P-C4' energy: -55.785 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -21.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -312.647510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.647510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.647510 (E_RNA) where: Base-Base interactions energy: -152.664 where: short stacking energy: -93.159 Base-Backbone interact. energy: -0.566 local terms energy: -159.417405 where: bonds (distance) C4'-P energy: -35.130 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -36.809 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -7.383 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: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -962.900814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.900814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.900814 (E_RNA) where: Base-Base interactions energy: -666.450 where: short stacking energy: -305.685 Base-Backbone interact. energy: -0.265 local terms energy: -296.186379 where: bonds (distance) C4'-P energy: -50.105 bonds (distance) P-C4' energy: -47.455 flat angles C4'-P-C4' energy: -64.002 flat angles P-C4'-P energy: -40.132 tors. eta vs tors. theta energy: -94.493 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: 233 Temperature: 0.950000 Total energy: -896.363371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.363371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.363371 (E_RNA) where: Base-Base interactions energy: -609.986 where: short stacking energy: -265.309 Base-Backbone interact. energy: 0.921 local terms energy: -287.298899 where: bonds (distance) C4'-P energy: -51.856 bonds (distance) P-C4' energy: -55.322 flat angles C4'-P-C4' energy: -59.547 flat angles P-C4'-P energy: -40.410 tors. eta vs tors. theta energy: -80.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -830.108423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.108423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.108423 (E_RNA) where: Base-Base interactions energy: -567.749 where: short stacking energy: -251.106 Base-Backbone interact. energy: -1.911 local terms energy: -260.448645 where: bonds (distance) C4'-P energy: -49.553 bonds (distance) P-C4' energy: -56.488 flat angles C4'-P-C4' energy: -56.379 flat angles P-C4'-P energy: -28.742 tors. eta vs tors. theta energy: -69.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -811.210233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.210233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.210233 (E_RNA) where: Base-Base interactions energy: -553.608 where: short stacking energy: -259.104 Base-Backbone interact. energy: -1.592 local terms energy: -256.010908 where: bonds (distance) C4'-P energy: -42.394 bonds (distance) P-C4' energy: -52.061 flat angles C4'-P-C4' energy: -58.332 flat angles P-C4'-P energy: -31.906 tors. eta vs tors. theta energy: -71.319 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: 233 Temperature: 1.100000 Total energy: -737.849957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.849957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.849957 (E_RNA) where: Base-Base interactions energy: -501.026 where: short stacking energy: -218.042 Base-Backbone interact. energy: -2.139 local terms energy: -234.685446 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -49.285 flat angles C4'-P-C4' energy: -53.280 flat angles P-C4'-P energy: -35.693 tors. eta vs tors. theta energy: -59.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -592.232799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.232799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.232799 (E_RNA) where: Base-Base interactions energy: -376.392 where: short stacking energy: -179.072 Base-Backbone interact. energy: 0.052 local terms energy: -215.893410 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -49.871 flat angles P-C4'-P energy: -36.140 tors. eta vs tors. theta energy: -38.399 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: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -588.200005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.200005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.200005 (E_RNA) where: Base-Base interactions energy: -376.543 where: short stacking energy: -161.369 Base-Backbone interact. energy: -3.076 local terms energy: -208.580839 where: bonds (distance) C4'-P energy: -43.717 bonds (distance) P-C4' energy: -44.586 flat angles C4'-P-C4' energy: -52.554 flat angles P-C4'-P energy: -36.703 tors. eta vs tors. theta energy: -31.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -417.805283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.805283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.805283 (E_RNA) where: Base-Base interactions energy: -212.846 where: short stacking energy: -119.361 Base-Backbone interact. energy: -1.501 local terms energy: -203.458290 where: bonds (distance) C4'-P energy: -51.920 bonds (distance) P-C4' energy: -54.880 flat angles C4'-P-C4' energy: -40.836 flat angles P-C4'-P energy: -32.519 tors. eta vs tors. theta energy: -23.303 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: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -415.492336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.492336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.492336 (E_RNA) where: Base-Base interactions energy: -248.181 where: short stacking energy: -123.760 Base-Backbone interact. energy: -0.942 local terms energy: -166.369894 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -42.415 flat angles C4'-P-C4' energy: -45.381 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -17.776 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: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -297.287842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.287842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.287842 (E_RNA) where: Base-Base interactions energy: -147.195 where: short stacking energy: -80.208 Base-Backbone interact. energy: -1.338 local terms energy: -148.755658 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -46.121 flat angles C4'-P-C4' energy: -44.249 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: 6.213 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: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -958.879192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.879192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.879192 (E_RNA) where: Base-Base interactions energy: -671.022 where: short stacking energy: -289.964 Base-Backbone interact. energy: -0.664 local terms energy: -287.193420 where: bonds (distance) C4'-P energy: -50.065 bonds (distance) P-C4' energy: -51.349 flat angles C4'-P-C4' energy: -54.396 flat angles P-C4'-P energy: -38.703 tors. eta vs tors. theta energy: -92.680 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: 2, replica: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -901.983211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.983211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.983211 (E_RNA) where: Base-Base interactions energy: -630.407 where: short stacking energy: -282.122 Base-Backbone interact. energy: -1.535 local terms energy: -270.040587 where: bonds (distance) C4'-P energy: -51.717 bonds (distance) P-C4' energy: -47.539 flat angles C4'-P-C4' energy: -55.306 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -84.357 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: 3, replica: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -864.293337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.293337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.293337 (E_RNA) where: Base-Base interactions energy: -595.771 where: short stacking energy: -256.725 Base-Backbone interact. energy: 1.232 local terms energy: -269.754813 where: bonds (distance) C4'-P energy: -53.079 bonds (distance) P-C4' energy: -50.018 flat angles C4'-P-C4' energy: -63.426 flat angles P-C4'-P energy: -32.149 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: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -826.676307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.676307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.676307 (E_RNA) where: Base-Base interactions energy: -560.271 where: short stacking energy: -251.749 Base-Backbone interact. energy: -0.359 local terms energy: -266.045684 where: bonds (distance) C4'-P energy: -50.830 bonds (distance) P-C4' energy: -54.008 flat angles C4'-P-C4' energy: -50.974 flat angles P-C4'-P energy: -37.317 tors. eta vs tors. theta energy: -72.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -749.515277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.515277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.515277 (E_RNA) where: Base-Base interactions energy: -514.828 where: short stacking energy: -209.753 Base-Backbone interact. energy: -0.645 local terms energy: -234.042323 where: bonds (distance) C4'-P energy: -47.842 bonds (distance) P-C4' energy: -48.722 flat angles C4'-P-C4' energy: -48.211 flat angles P-C4'-P energy: -33.179 tors. eta vs tors. theta energy: -56.088 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: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -603.654523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.654523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.654523 (E_RNA) where: Base-Base interactions energy: -383.675 where: short stacking energy: -176.021 Base-Backbone interact. energy: -1.219 local terms energy: -218.760397 where: bonds (distance) C4'-P energy: -45.052 bonds (distance) P-C4' energy: -47.842 flat angles C4'-P-C4' energy: -54.417 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -42.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -620.965907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.965907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.965907 (E_RNA) where: Base-Base interactions energy: -415.501 where: short stacking energy: -182.264 Base-Backbone interact. energy: -2.423 local terms energy: -203.042399 where: bonds (distance) C4'-P energy: -46.654 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -48.887 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -42.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -454.318798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.318798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.318798 (E_RNA) where: Base-Base interactions energy: -267.512 where: short stacking energy: -135.079 Base-Backbone interact. energy: 3.268 local terms energy: -190.074465 where: bonds (distance) C4'-P energy: -40.562 bonds (distance) P-C4' energy: -47.019 flat angles C4'-P-C4' energy: -49.209 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -35.055 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: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -440.680520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.680520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.680520 (E_RNA) where: Base-Base interactions energy: -260.842 where: short stacking energy: -121.920 Base-Backbone interact. energy: -1.993 local terms energy: -177.845794 where: bonds (distance) C4'-P energy: -41.467 bonds (distance) P-C4' energy: -50.413 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -25.527 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: 10, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -317.066464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.066464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.066464 (E_RNA) where: Base-Base interactions energy: -170.120 where: short stacking energy: -111.452 Base-Backbone interact. energy: -0.608 local terms energy: -146.338765 where: bonds (distance) C4'-P energy: -37.698 bonds (distance) P-C4' energy: -47.714 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -5.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -944.243342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.243342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.243342 (E_RNA) where: Base-Base interactions energy: -647.329 where: short stacking energy: -272.553 Base-Backbone interact. energy: 0.876 local terms energy: -297.790454 where: bonds (distance) C4'-P energy: -51.643 bonds (distance) P-C4' energy: -54.458 flat angles C4'-P-C4' energy: -58.683 flat angles P-C4'-P energy: -43.009 tors. eta vs tors. theta energy: -89.998 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: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -891.054176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.054176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.054176 (E_RNA) where: Base-Base interactions energy: -604.334 where: short stacking energy: -246.782 Base-Backbone interact. energy: -1.750 local terms energy: -284.970760 where: bonds (distance) C4'-P energy: -45.490 bonds (distance) P-C4' energy: -59.785 flat angles C4'-P-C4' energy: -59.565 flat angles P-C4'-P energy: -41.679 tors. eta vs tors. theta energy: -78.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -874.606735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.606735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.606735 (E_RNA) where: Base-Base interactions energy: -603.031 where: short stacking energy: -249.860 Base-Backbone interact. energy: -1.418 local terms energy: -270.157671 where: bonds (distance) C4'-P energy: -43.110 bonds (distance) P-C4' energy: -50.572 flat angles C4'-P-C4' energy: -56.602 flat angles P-C4'-P energy: -45.713 tors. eta vs tors. theta energy: -74.160 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: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -845.037522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.037522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.037522 (E_RNA) where: Base-Base interactions energy: -576.370 where: short stacking energy: -260.885 Base-Backbone interact. energy: -2.389 local terms energy: -266.278171 where: bonds (distance) C4'-P energy: -50.337 bonds (distance) P-C4' energy: -49.385 flat angles C4'-P-C4' energy: -58.501 flat angles P-C4'-P energy: -38.720 tors. eta vs tors. theta energy: -69.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -769.104295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.104295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.104295 (E_RNA) where: Base-Base interactions energy: -533.476 where: short stacking energy: -233.028 Base-Backbone interact. energy: -1.063 local terms energy: -234.565392 where: bonds (distance) C4'-P energy: -48.038 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -52.438 flat angles P-C4'-P energy: -29.818 tors. eta vs tors. theta energy: -60.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -644.467853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.467853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.467853 (E_RNA) where: Base-Base interactions energy: -424.042 where: short stacking energy: -199.094 Base-Backbone interact. energy: -1.674 local terms energy: -218.751224 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -50.354 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: -45.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -555.796646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.796646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.796646 (E_RNA) where: Base-Base interactions energy: -350.254 where: short stacking energy: -159.582 Base-Backbone interact. energy: -0.770 local terms energy: -204.772650 where: bonds (distance) C4'-P energy: -39.833 bonds (distance) P-C4' energy: -55.601 flat angles C4'-P-C4' energy: -49.113 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -462.661656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.661656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.661656 (E_RNA) where: Base-Base interactions energy: -259.536 where: short stacking energy: -133.988 Base-Backbone interact. energy: -0.456 local terms energy: -202.669255 where: bonds (distance) C4'-P energy: -45.946 bonds (distance) P-C4' energy: -49.490 flat angles C4'-P-C4' energy: -54.045 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -23.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -424.433764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.433764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.433764 (E_RNA) where: Base-Base interactions energy: -251.436 where: short stacking energy: -135.557 Base-Backbone interact. energy: -0.816 local terms energy: -172.181435 where: bonds (distance) C4'-P energy: -43.261 bonds (distance) P-C4' energy: -40.039 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -26.385 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: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -309.061464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.061464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.061464 (E_RNA) where: Base-Base interactions energy: -146.165 where: short stacking energy: -76.868 Base-Backbone interact. energy: 0.857 local terms energy: -163.753390 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -49.589 flat angles C4'-P-C4' energy: -36.760 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -4.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -955.390342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.390342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.390342 (E_RNA) where: Base-Base interactions energy: -665.953 where: short stacking energy: -283.707 Base-Backbone interact. energy: -0.025 local terms energy: -289.412489 where: bonds (distance) C4'-P energy: -43.580 bonds (distance) P-C4' energy: -56.378 flat angles C4'-P-C4' energy: -55.369 flat angles P-C4'-P energy: -45.016 tors. eta vs tors. theta energy: -89.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -880.806133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.806133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.806133 (E_RNA) where: Base-Base interactions energy: -610.373 where: short stacking energy: -250.555 Base-Backbone interact. energy: -0.304 local terms energy: -270.129111 where: bonds (distance) C4'-P energy: -40.940 bonds (distance) P-C4' energy: -58.705 flat angles C4'-P-C4' energy: -57.968 flat angles P-C4'-P energy: -40.748 tors. eta vs tors. theta energy: -71.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -881.233069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.233069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.233069 (E_RNA) where: Base-Base interactions energy: -611.325 where: short stacking energy: -259.561 Base-Backbone interact. energy: -1.462 local terms energy: -268.445402 where: bonds (distance) C4'-P energy: -48.517 bonds (distance) P-C4' energy: -46.926 flat angles C4'-P-C4' energy: -57.551 flat angles P-C4'-P energy: -35.352 tors. eta vs tors. theta energy: -80.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -817.815387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.815387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.815387 (E_RNA) where: Base-Base interactions energy: -574.591 where: short stacking energy: -246.207 Base-Backbone interact. energy: 3.261 local terms energy: -246.485890 where: bonds (distance) C4'-P energy: -45.117 bonds (distance) P-C4' energy: -42.156 flat angles C4'-P-C4' energy: -54.776 flat angles P-C4'-P energy: -36.948 tors. eta vs tors. theta energy: -67.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -783.779163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.779163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.779163 (E_RNA) where: Base-Base interactions energy: -540.677 where: short stacking energy: -225.456 Base-Backbone interact. energy: -3.368 local terms energy: -239.733871 where: bonds (distance) C4'-P energy: -43.644 bonds (distance) P-C4' energy: -48.326 flat angles C4'-P-C4' energy: -46.202 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -72.489 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: 236 Temperature: 1.150000 Total energy: -599.065479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.065479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.065479 (E_RNA) where: Base-Base interactions energy: -383.896 where: short stacking energy: -184.320 Base-Backbone interact. energy: -0.909 local terms energy: -214.261234 where: bonds (distance) C4'-P energy: -47.195 bonds (distance) P-C4' energy: -46.396 flat angles C4'-P-C4' energy: -45.974 flat angles P-C4'-P energy: -32.122 tors. eta vs tors. theta energy: -42.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -557.631188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.631188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.631188 (E_RNA) where: Base-Base interactions energy: -350.952 where: short stacking energy: -165.378 Base-Backbone interact. energy: -0.724 local terms energy: -205.955354 where: bonds (distance) C4'-P energy: -47.543 bonds (distance) P-C4' energy: -49.622 flat angles C4'-P-C4' energy: -40.714 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -37.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -447.141229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.141229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.141229 (E_RNA) where: Base-Base interactions energy: -256.540 where: short stacking energy: -136.500 Base-Backbone interact. energy: -1.972 local terms energy: -188.629419 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -53.110 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -24.691 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: 236 Temperature: 1.300000 Total energy: -431.482500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.482500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.482500 (E_RNA) where: Base-Base interactions energy: -262.491 where: short stacking energy: -128.730 Base-Backbone interact. energy: -0.603 local terms energy: -168.388772 where: bonds (distance) C4'-P energy: -50.707 bonds (distance) P-C4' energy: -39.087 flat angles C4'-P-C4' energy: -40.821 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -11.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -301.791265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.791265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.791265 (E_RNA) where: Base-Base interactions energy: -167.329 where: short stacking energy: -107.557 Base-Backbone interact. energy: 1.515 local terms energy: -135.976414 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -41.785 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -20.297 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: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -948.112706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.112706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.112706 (E_RNA) where: Base-Base interactions energy: -663.025 where: short stacking energy: -282.298 Base-Backbone interact. energy: -0.177 local terms energy: -284.910636 where: bonds (distance) C4'-P energy: -45.396 bonds (distance) P-C4' energy: -50.665 flat angles C4'-P-C4' energy: -63.255 flat angles P-C4'-P energy: -38.335 tors. eta vs tors. theta energy: -87.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -900.222787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.222787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.222787 (E_RNA) where: Base-Base interactions energy: -618.105 where: short stacking energy: -261.874 Base-Backbone interact. energy: -0.098 local terms energy: -282.019732 where: bonds (distance) C4'-P energy: -47.079 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -62.498 flat angles P-C4'-P energy: -43.702 tors. eta vs tors. theta energy: -82.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -850.882366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.882366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.882366 (E_RNA) where: Base-Base interactions energy: -595.536 where: short stacking energy: -247.844 Base-Backbone interact. energy: -1.084 local terms energy: -254.261631 where: bonds (distance) C4'-P energy: -44.901 bonds (distance) P-C4' energy: -47.964 flat angles C4'-P-C4' energy: -52.719 flat angles P-C4'-P energy: -41.118 tors. eta vs tors. theta energy: -67.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -803.949316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.949316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.949316 (E_RNA) where: Base-Base interactions energy: -556.134 where: short stacking energy: -232.026 Base-Backbone interact. energy: -0.966 local terms energy: -246.849757 where: bonds (distance) C4'-P energy: -48.110 bonds (distance) P-C4' energy: -50.000 flat angles C4'-P-C4' energy: -52.353 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -69.844 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: 9 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -783.492804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.492804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.492804 (E_RNA) where: Base-Base interactions energy: -535.051 where: short stacking energy: -231.314 Base-Backbone interact. energy: -0.483 local terms energy: -247.959098 where: bonds (distance) C4'-P energy: -34.508 bonds (distance) P-C4' energy: -52.049 flat angles C4'-P-C4' energy: -51.873 flat angles P-C4'-P energy: -40.525 tors. eta vs tors. theta energy: -69.005 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: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -610.779094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.779094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.779094 (E_RNA) where: Base-Base interactions energy: -408.365 where: short stacking energy: -181.253 Base-Backbone interact. energy: -0.723 local terms energy: -201.690677 where: bonds (distance) C4'-P energy: -39.129 bonds (distance) P-C4' energy: -51.263 flat angles C4'-P-C4' energy: -40.901 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -43.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -558.080507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.080507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.080507 (E_RNA) where: Base-Base interactions energy: -353.408 where: short stacking energy: -184.031 Base-Backbone interact. energy: 1.868 local terms energy: -206.540886 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -37.057 flat angles C4'-P-C4' energy: -48.359 flat angles P-C4'-P energy: -38.988 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -419.974039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.974039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.974039 (E_RNA) where: Base-Base interactions energy: -263.199 where: short stacking energy: -129.394 Base-Backbone interact. energy: 0.296 local terms energy: -157.070534 where: bonds (distance) C4'-P energy: -38.468 bonds (distance) P-C4' energy: -48.813 flat angles C4'-P-C4' energy: -36.988 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -10.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -388.199487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.199487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.199487 (E_RNA) where: Base-Base interactions energy: -214.636 where: short stacking energy: -116.435 Base-Backbone interact. energy: 2.944 local terms energy: -176.507434 where: bonds (distance) C4'-P energy: -40.792 bonds (distance) P-C4' energy: -38.704 flat angles C4'-P-C4' energy: -53.946 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -15.358 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: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -308.342637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.342637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.342637 (E_RNA) where: Base-Base interactions energy: -154.295 where: short stacking energy: -99.097 Base-Backbone interact. energy: -0.099 local terms energy: -153.947869 where: bonds (distance) C4'-P energy: -49.238 bonds (distance) P-C4' energy: -40.417 flat angles C4'-P-C4' energy: -37.952 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -2.319 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: 238 Temperature: 0.900000 Total energy: -914.545280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.545280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.545280 (E_RNA) where: Base-Base interactions energy: -633.248 where: short stacking energy: -277.338 Base-Backbone interact. energy: -3.543 local terms energy: -277.754430 where: bonds (distance) C4'-P energy: -45.342 bonds (distance) P-C4' energy: -49.136 flat angles C4'-P-C4' energy: -62.119 flat angles P-C4'-P energy: -38.941 tors. eta vs tors. theta energy: -82.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -913.885177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.885177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.885177 (E_RNA) where: Base-Base interactions energy: -629.053 where: short stacking energy: -283.272 Base-Backbone interact. energy: 1.853 local terms energy: -286.684907 where: bonds (distance) C4'-P energy: -50.338 bonds (distance) P-C4' energy: -50.177 flat angles C4'-P-C4' energy: -56.420 flat angles P-C4'-P energy: -39.731 tors. eta vs tors. theta energy: -90.019 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: 238 Temperature: 1.000000 Total energy: -832.824454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.824454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.824454 (E_RNA) where: Base-Base interactions energy: -574.924 where: short stacking energy: -257.751 Base-Backbone interact. energy: -1.129 local terms energy: -256.771474 where: bonds (distance) C4'-P energy: -51.432 bonds (distance) P-C4' energy: -45.944 flat angles C4'-P-C4' energy: -55.362 flat angles P-C4'-P energy: -34.722 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: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -818.647556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.647556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.647556 (E_RNA) where: Base-Base interactions energy: -560.442 where: short stacking energy: -242.848 Base-Backbone interact. energy: -0.810 local terms energy: -257.395092 where: bonds (distance) C4'-P energy: -51.221 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -53.715 flat angles P-C4'-P energy: -36.017 tors. eta vs tors. theta energy: -72.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -767.872602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.872602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.872602 (E_RNA) where: Base-Base interactions energy: -526.358 where: short stacking energy: -219.740 Base-Backbone interact. energy: -1.663 local terms energy: -239.852228 where: bonds (distance) C4'-P energy: -42.297 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -56.415 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -65.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -639.869535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.869535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.869535 (E_RNA) where: Base-Base interactions energy: -419.526 where: short stacking energy: -198.453 Base-Backbone interact. energy: 0.691 local terms energy: -221.034386 where: bonds (distance) C4'-P energy: -47.334 bonds (distance) P-C4' energy: -42.702 flat angles C4'-P-C4' energy: -57.081 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -47.648 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: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -519.415045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.415045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.415045 (E_RNA) where: Base-Base interactions energy: -321.451 where: short stacking energy: -140.872 Base-Backbone interact. energy: -0.306 local terms energy: -197.657449 where: bonds (distance) C4'-P energy: -48.434 bonds (distance) P-C4' energy: -57.575 flat angles C4'-P-C4' energy: -40.001 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -24.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -453.641408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.641408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.641408 (E_RNA) where: Base-Base interactions energy: -277.628 where: short stacking energy: -133.685 Base-Backbone interact. energy: -1.213 local terms energy: -174.800221 where: bonds (distance) C4'-P energy: -52.065 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -40.557 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -17.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -399.802905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.802905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.802905 (E_RNA) where: Base-Base interactions energy: -224.868 where: short stacking energy: -106.760 Base-Backbone interact. energy: -1.126 local terms energy: -173.808756 where: bonds (distance) C4'-P energy: -49.631 bonds (distance) P-C4' energy: -44.508 flat angles C4'-P-C4' energy: -40.221 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -13.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -304.814143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.814143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.814143 (E_RNA) where: Base-Base interactions energy: -174.288 where: short stacking energy: -112.754 Base-Backbone interact. energy: 0.078 local terms energy: -130.604760 where: bonds (distance) C4'-P energy: -33.794 bonds (distance) P-C4' energy: -41.122 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -5.882 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: 1, replica: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -925.568717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.568717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.568717 (E_RNA) where: Base-Base interactions energy: -634.663 where: short stacking energy: -272.406 Base-Backbone interact. energy: -2.764 local terms energy: -288.141370 where: bonds (distance) C4'-P energy: -48.891 bonds (distance) P-C4' energy: -55.749 flat angles C4'-P-C4' energy: -59.099 flat angles P-C4'-P energy: -45.179 tors. eta vs tors. theta energy: -79.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -926.659040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.659040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.659040 (E_RNA) where: Base-Base interactions energy: -619.672 where: short stacking energy: -288.261 Base-Backbone interact. energy: -0.117 local terms energy: -306.870169 where: bonds (distance) C4'-P energy: -50.011 bonds (distance) P-C4' energy: -56.501 flat angles C4'-P-C4' energy: -64.939 flat angles P-C4'-P energy: -44.739 tors. eta vs tors. theta energy: -90.681 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: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -862.399988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.399988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.399988 (E_RNA) where: Base-Base interactions energy: -588.260 where: short stacking energy: -249.359 Base-Backbone interact. energy: -0.713 local terms energy: -273.426497 where: bonds (distance) C4'-P energy: -52.105 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -59.759 flat angles P-C4'-P energy: -42.959 tors. eta vs tors. theta energy: -71.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -830.680042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.680042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.680042 (E_RNA) where: Base-Base interactions energy: -589.784 where: short stacking energy: -232.633 Base-Backbone interact. energy: 1.546 local terms energy: -242.441577 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -46.466 flat angles C4'-P-C4' energy: -50.191 flat angles P-C4'-P energy: -35.216 tors. eta vs tors. theta energy: -64.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -789.235746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.235746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.235746 (E_RNA) where: Base-Base interactions energy: -549.866 where: short stacking energy: -242.817 Base-Backbone interact. energy: 0.277 local terms energy: -239.646955 where: bonds (distance) C4'-P energy: -46.974 bonds (distance) P-C4' energy: -39.969 flat angles C4'-P-C4' energy: -53.077 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: -67.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -634.522453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.522453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.522453 (E_RNA) where: Base-Base interactions energy: -435.846 where: short stacking energy: -174.059 Base-Backbone interact. energy: -1.365 local terms energy: -197.311098 where: bonds (distance) C4'-P energy: -47.510 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -40.274 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -32.941 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: 239 Temperature: 1.200000 Total energy: -545.893214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.893214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.893214 (E_RNA) where: Base-Base interactions energy: -346.589 where: short stacking energy: -159.494 Base-Backbone interact. energy: 1.941 local terms energy: -201.245405 where: bonds (distance) C4'-P energy: -55.806 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -37.585 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -35.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -458.020359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.020359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.020359 (E_RNA) where: Base-Base interactions energy: -270.056 where: short stacking energy: -137.007 Base-Backbone interact. energy: -1.636 local terms energy: -186.327618 where: bonds (distance) C4'-P energy: -47.556 bonds (distance) P-C4' energy: -45.348 flat angles C4'-P-C4' energy: -45.248 flat angles P-C4'-P energy: -31.835 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: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -374.515585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.515585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.515585 (E_RNA) where: Base-Base interactions energy: -200.658 where: short stacking energy: -119.566 Base-Backbone interact. energy: -0.832 local terms energy: -173.025238 where: bonds (distance) C4'-P energy: -37.945 bonds (distance) P-C4' energy: -47.545 flat angles C4'-P-C4' energy: -44.009 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -12.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -305.061860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.061860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.061860 (E_RNA) where: Base-Base interactions energy: -159.952 where: short stacking energy: -99.638 Base-Backbone interact. energy: 1.487 local terms energy: -146.596871 where: bonds (distance) C4'-P energy: -36.468 bonds (distance) P-C4' energy: -41.258 flat angles C4'-P-C4' energy: -40.495 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -14.356 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: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -923.265333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.265333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.265333 (E_RNA) where: Base-Base interactions energy: -622.654 where: short stacking energy: -281.050 Base-Backbone interact. energy: -0.201 local terms energy: -300.410150 where: bonds (distance) C4'-P energy: -47.870 bonds (distance) P-C4' energy: -57.135 flat angles C4'-P-C4' energy: -59.298 flat angles P-C4'-P energy: -43.542 tors. eta vs tors. theta energy: -92.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -899.150450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.150450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.150450 (E_RNA) where: Base-Base interactions energy: -616.658 where: short stacking energy: -265.052 Base-Backbone interact. energy: -1.045 local terms energy: -281.448129 where: bonds (distance) C4'-P energy: -55.530 bonds (distance) P-C4' energy: -47.272 flat angles C4'-P-C4' energy: -56.689 flat angles P-C4'-P energy: -40.255 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: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -843.901154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.901154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.901154 (E_RNA) where: Base-Base interactions energy: -581.904 where: short stacking energy: -249.965 Base-Backbone interact. energy: -0.557 local terms energy: -261.440352 where: bonds (distance) C4'-P energy: -51.862 bonds (distance) P-C4' energy: -49.311 flat angles C4'-P-C4' energy: -52.987 flat angles P-C4'-P energy: -41.355 tors. eta vs tors. theta energy: -65.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -834.098037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.098037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.098037 (E_RNA) where: Base-Base interactions energy: -578.849 where: short stacking energy: -256.942 Base-Backbone interact. energy: -1.648 local terms energy: -253.600316 where: bonds (distance) C4'-P energy: -52.857 bonds (distance) P-C4' energy: -47.222 flat angles C4'-P-C4' energy: -52.280 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -70.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -747.799792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.799792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.799792 (E_RNA) where: Base-Base interactions energy: -493.907 where: short stacking energy: -214.155 Base-Backbone interact. energy: 0.070 local terms energy: -253.962563 where: bonds (distance) C4'-P energy: -50.096 bonds (distance) P-C4' energy: -48.147 flat angles C4'-P-C4' energy: -57.415 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -62.195 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: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -650.331491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.331491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.331491 (E_RNA) where: Base-Base interactions energy: -426.730 where: short stacking energy: -196.387 Base-Backbone interact. energy: -1.244 local terms energy: -222.357734 where: bonds (distance) C4'-P energy: -51.046 bonds (distance) P-C4' energy: -34.023 flat angles C4'-P-C4' energy: -46.593 flat angles P-C4'-P energy: -40.116 tors. eta vs tors. theta energy: -50.579 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: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -524.715222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.715222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.715222 (E_RNA) where: Base-Base interactions energy: -329.485 where: short stacking energy: -154.897 Base-Backbone interact. energy: 1.380 local terms energy: -196.610215 where: bonds (distance) C4'-P energy: -45.624 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -47.627 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -35.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -423.522447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.522447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.522447 (E_RNA) where: Base-Base interactions energy: -253.977 where: short stacking energy: -122.012 Base-Backbone interact. energy: 1.969 local terms energy: -171.514114 where: bonds (distance) C4'-P energy: -47.979 bonds (distance) P-C4' energy: -40.949 flat angles C4'-P-C4' energy: -45.162 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -10.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -368.166309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.166309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.166309 (E_RNA) where: Base-Base interactions energy: -187.347 where: short stacking energy: -100.279 Base-Backbone interact. energy: 0.383 local terms energy: -181.202134 where: bonds (distance) C4'-P energy: -44.525 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -44.590 flat angles P-C4'-P energy: -33.794 tors. eta vs tors. theta energy: -12.720 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: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -315.921587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.921587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.921587 (E_RNA) where: Base-Base interactions energy: -158.464 where: short stacking energy: -97.766 Base-Backbone interact. energy: -2.360 local terms energy: -155.096686 where: bonds (distance) C4'-P energy: -39.894 bonds (distance) P-C4' energy: -37.688 flat angles C4'-P-C4' energy: -40.089 flat angles P-C4'-P energy: -34.367 tors. eta vs tors. theta energy: -3.059 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: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -953.329407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.329407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.329407 (E_RNA) where: Base-Base interactions energy: -654.256 where: short stacking energy: -284.899 Base-Backbone interact. energy: -0.080 local terms energy: -298.993811 where: bonds (distance) C4'-P energy: -50.513 bonds (distance) P-C4' energy: -55.127 flat angles C4'-P-C4' energy: -54.302 flat angles P-C4'-P energy: -49.589 tors. eta vs tors. theta energy: -89.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -918.289595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.289595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.289595 (E_RNA) where: Base-Base interactions energy: -648.630 where: short stacking energy: -274.794 Base-Backbone interact. energy: -0.571 local terms energy: -269.088896 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -61.997 flat angles P-C4'-P energy: -34.579 tors. eta vs tors. theta energy: -86.301 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: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -839.760622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.760622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.760622 (E_RNA) where: Base-Base interactions energy: -583.481 where: short stacking energy: -252.381 Base-Backbone interact. energy: -0.709 local terms energy: -255.570380 where: bonds (distance) C4'-P energy: -53.195 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -54.370 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -69.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -833.347737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.347737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.347737 (E_RNA) where: Base-Base interactions energy: -578.408 where: short stacking energy: -263.901 Base-Backbone interact. energy: -0.201 local terms energy: -254.738905 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -52.793 flat angles P-C4'-P energy: -37.821 tors. eta vs tors. theta energy: -76.767 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: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -766.323983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.323983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.323983 (E_RNA) where: Base-Base interactions energy: -519.527 where: short stacking energy: -226.128 Base-Backbone interact. energy: -1.361 local terms energy: -245.435878 where: bonds (distance) C4'-P energy: -45.558 bonds (distance) P-C4' energy: -49.685 flat angles C4'-P-C4' energy: -54.298 flat angles P-C4'-P energy: -27.027 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: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -634.251602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.251602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.251602 (E_RNA) where: Base-Base interactions energy: -407.963 where: short stacking energy: -180.214 Base-Backbone interact. energy: -1.482 local terms energy: -224.806042 where: bonds (distance) C4'-P energy: -43.925 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -53.048 flat angles P-C4'-P energy: -39.641 tors. eta vs tors. theta energy: -41.875 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: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -530.989023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.989023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.989023 (E_RNA) where: Base-Base interactions energy: -333.703 where: short stacking energy: -170.790 Base-Backbone interact. energy: 0.203 local terms energy: -197.488744 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -50.308 flat angles C4'-P-C4' energy: -45.371 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -35.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -396.219376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.219376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.219376 (E_RNA) where: Base-Base interactions energy: -224.369 where: short stacking energy: -124.758 Base-Backbone interact. energy: -0.725 local terms energy: -171.126125 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -48.054 flat angles C4'-P-C4' energy: -37.818 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -18.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -439.310354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.310354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.310354 (E_RNA) where: Base-Base interactions energy: -259.823 where: short stacking energy: -131.442 Base-Backbone interact. energy: 2.094 local terms energy: -181.580987 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -49.140 flat angles C4'-P-C4' energy: -47.757 flat angles P-C4'-P energy: -32.162 tors. eta vs tors. theta energy: -23.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -306.072988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.072988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.072988 (E_RNA) where: Base-Base interactions energy: -160.068 where: short stacking energy: -92.181 Base-Backbone interact. energy: -1.282 local terms energy: -144.722630 where: bonds (distance) C4'-P energy: -43.351 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -6.707 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: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -929.499353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.499353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.499353 (E_RNA) where: Base-Base interactions energy: -640.814 where: short stacking energy: -273.268 Base-Backbone interact. energy: -0.185 local terms energy: -288.500433 where: bonds (distance) C4'-P energy: -43.242 bonds (distance) P-C4' energy: -55.628 flat angles C4'-P-C4' energy: -59.647 flat angles P-C4'-P energy: -46.313 tors. eta vs tors. theta energy: -83.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -935.435007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.435007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.435007 (E_RNA) where: Base-Base interactions energy: -639.943 where: short stacking energy: -272.691 Base-Backbone interact. energy: -0.537 local terms energy: -294.955197 where: bonds (distance) C4'-P energy: -50.406 bonds (distance) P-C4' energy: -54.068 flat angles C4'-P-C4' energy: -58.908 flat angles P-C4'-P energy: -44.928 tors. eta vs tors. theta energy: -86.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -864.738145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.738145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.738145 (E_RNA) where: Base-Base interactions energy: -593.107 where: short stacking energy: -261.468 Base-Backbone interact. energy: -0.225 local terms energy: -271.406809 where: bonds (distance) C4'-P energy: -55.708 bonds (distance) P-C4' energy: -50.340 flat angles C4'-P-C4' energy: -55.388 flat angles P-C4'-P energy: -40.589 tors. eta vs tors. theta energy: -69.382 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: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -829.518109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.518109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.518109 (E_RNA) where: Base-Base interactions energy: -564.221 where: short stacking energy: -238.349 Base-Backbone interact. energy: -2.155 local terms energy: -263.142425 where: bonds (distance) C4'-P energy: -38.628 bonds (distance) P-C4' energy: -58.298 flat angles C4'-P-C4' energy: -57.791 flat angles P-C4'-P energy: -41.120 tors. eta vs tors. theta energy: -67.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -794.848051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.848051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.848051 (E_RNA) where: Base-Base interactions energy: -558.494 where: short stacking energy: -233.627 Base-Backbone interact. energy: -0.536 local terms energy: -235.817477 where: bonds (distance) C4'-P energy: -41.143 bonds (distance) P-C4' energy: -50.365 flat angles C4'-P-C4' energy: -54.209 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -61.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -617.698202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.698202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.698202 (E_RNA) where: Base-Base interactions energy: -410.973 where: short stacking energy: -176.522 Base-Backbone interact. energy: -2.378 local terms energy: -204.347355 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -44.111 flat angles C4'-P-C4' energy: -46.037 flat angles P-C4'-P energy: -36.003 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: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -516.028082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.028082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.028082 (E_RNA) where: Base-Base interactions energy: -304.429 where: short stacking energy: -135.065 Base-Backbone interact. energy: -1.848 local terms energy: -209.750790 where: bonds (distance) C4'-P energy: -52.590 bonds (distance) P-C4' energy: -47.531 flat angles C4'-P-C4' energy: -45.982 flat angles P-C4'-P energy: -35.549 tors. eta vs tors. theta energy: -28.098 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: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -387.493324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.493324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.493324 (E_RNA) where: Base-Base interactions energy: -205.308 where: short stacking energy: -117.198 Base-Backbone interact. energy: -0.668 local terms energy: -181.517248 where: bonds (distance) C4'-P energy: -52.803 bonds (distance) P-C4' energy: -47.319 flat angles C4'-P-C4' energy: -37.049 flat angles P-C4'-P energy: -34.638 tors. eta vs tors. theta energy: -9.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -378.030138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.030138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.030138 (E_RNA) where: Base-Base interactions energy: -213.686 where: short stacking energy: -117.858 Base-Backbone interact. energy: 0.106 local terms energy: -164.449743 where: bonds (distance) C4'-P energy: -40.645 bonds (distance) P-C4' energy: -37.011 flat angles C4'-P-C4' energy: -45.613 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -16.824 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: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -294.301985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.301985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.301985 (E_RNA) where: Base-Base interactions energy: -126.478 where: short stacking energy: -81.032 Base-Backbone interact. energy: -1.225 local terms energy: -166.599376 where: bonds (distance) C4'-P energy: -44.433 bonds (distance) P-C4' energy: -58.322 flat angles C4'-P-C4' energy: -43.404 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: 3.477 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: 243 Temperature: 0.900000 Total energy: -934.669410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.669410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.669410 (E_RNA) where: Base-Base interactions energy: -640.786 where: short stacking energy: -281.228 Base-Backbone interact. energy: -1.653 local terms energy: -292.230170 where: bonds (distance) C4'-P energy: -56.573 bonds (distance) P-C4' energy: -53.618 flat angles C4'-P-C4' energy: -57.182 flat angles P-C4'-P energy: -40.444 tors. eta vs tors. theta energy: -84.413 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: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -928.695759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.695759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.695759 (E_RNA) where: Base-Base interactions energy: -646.922 where: short stacking energy: -276.517 Base-Backbone interact. energy: -0.071 local terms energy: -281.703548 where: bonds (distance) C4'-P energy: -45.834 bonds (distance) P-C4' energy: -54.219 flat angles C4'-P-C4' energy: -57.791 flat angles P-C4'-P energy: -38.671 tors. eta vs tors. theta energy: -85.188 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: 243 Temperature: 1.000000 Total energy: -858.306482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.306482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.306482 (E_RNA) where: Base-Base interactions energy: -600.858 where: short stacking energy: -275.867 Base-Backbone interact. energy: -2.706 local terms energy: -254.742488 where: bonds (distance) C4'-P energy: -49.662 bonds (distance) P-C4' energy: -51.126 flat angles C4'-P-C4' energy: -55.117 flat angles P-C4'-P energy: -29.273 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: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -838.364812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.364812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.364812 (E_RNA) where: Base-Base interactions energy: -584.846 where: short stacking energy: -254.980 Base-Backbone interact. energy: 2.208 local terms energy: -255.726864 where: bonds (distance) C4'-P energy: -48.652 bonds (distance) P-C4' energy: -51.841 flat angles C4'-P-C4' energy: -48.167 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -79.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -823.743342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.743342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.743342 (E_RNA) where: Base-Base interactions energy: -574.805 where: short stacking energy: -238.825 Base-Backbone interact. energy: -1.561 local terms energy: -247.376748 where: bonds (distance) C4'-P energy: -40.090 bonds (distance) P-C4' energy: -54.139 flat angles C4'-P-C4' energy: -55.946 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -70.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -636.678574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.678574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.678574 (E_RNA) where: Base-Base interactions energy: -420.816 where: short stacking energy: -178.693 Base-Backbone interact. energy: -1.192 local terms energy: -214.670684 where: bonds (distance) C4'-P energy: -45.511 bonds (distance) P-C4' energy: -53.759 flat angles C4'-P-C4' energy: -44.252 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -42.693 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: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -506.618938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.618938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.618938 (E_RNA) where: Base-Base interactions energy: -321.425 where: short stacking energy: -147.632 Base-Backbone interact. energy: -0.727 local terms energy: -184.467253 where: bonds (distance) C4'-P energy: -50.504 bonds (distance) P-C4' energy: -42.458 flat angles C4'-P-C4' energy: -42.978 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -21.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -469.119658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.119658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.119658 (E_RNA) where: Base-Base interactions energy: -283.513 where: short stacking energy: -144.349 Base-Backbone interact. energy: -0.342 local terms energy: -185.264927 where: bonds (distance) C4'-P energy: -42.905 bonds (distance) P-C4' energy: -45.516 flat angles C4'-P-C4' energy: -37.699 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -27.957 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: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -359.597159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.597159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.597159 (E_RNA) where: Base-Base interactions energy: -194.233 where: short stacking energy: -111.032 Base-Backbone interact. energy: -0.282 local terms energy: -165.082307 where: bonds (distance) C4'-P energy: -46.725 bonds (distance) P-C4' energy: -46.674 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -19.647 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: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -329.733942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.733942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.733942 (E_RNA) where: Base-Base interactions energy: -163.524 where: short stacking energy: -103.448 Base-Backbone interact. energy: 0.658 local terms energy: -166.868137 where: bonds (distance) C4'-P energy: -45.498 bonds (distance) P-C4' energy: -42.604 flat angles C4'-P-C4' energy: -42.438 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -2.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -944.177218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.177218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.177218 (E_RNA) where: Base-Base interactions energy: -649.566 where: short stacking energy: -281.394 Base-Backbone interact. energy: -1.299 local terms energy: -293.312857 where: bonds (distance) C4'-P energy: -55.159 bonds (distance) P-C4' energy: -49.981 flat angles C4'-P-C4' energy: -59.583 flat angles P-C4'-P energy: -40.453 tors. eta vs tors. theta energy: -88.136 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: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -911.002172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.002172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.002172 (E_RNA) where: Base-Base interactions energy: -630.907 where: short stacking energy: -277.123 Base-Backbone interact. energy: -0.750 local terms energy: -279.345091 where: bonds (distance) C4'-P energy: -46.584 bonds (distance) P-C4' energy: -49.515 flat angles C4'-P-C4' energy: -62.416 flat angles P-C4'-P energy: -38.891 tors. eta vs tors. theta energy: -81.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -844.524406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.524406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.524406 (E_RNA) where: Base-Base interactions energy: -593.173 where: short stacking energy: -246.958 Base-Backbone interact. energy: -1.626 local terms energy: -249.725884 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -51.373 flat angles C4'-P-C4' energy: -47.458 flat angles P-C4'-P energy: -36.042 tors. eta vs tors. theta energy: -68.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -815.442327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.442327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.442327 (E_RNA) where: Base-Base interactions energy: -547.588 where: short stacking energy: -240.102 Base-Backbone interact. energy: 0.105 local terms energy: -267.958349 where: bonds (distance) C4'-P energy: -47.804 bonds (distance) P-C4' energy: -54.772 flat angles C4'-P-C4' energy: -54.965 flat angles P-C4'-P energy: -34.891 tors. eta vs tors. theta energy: -75.525 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: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -797.029506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.029506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.029506 (E_RNA) where: Base-Base interactions energy: -555.702 where: short stacking energy: -218.706 Base-Backbone interact. energy: 0.665 local terms energy: -241.992560 where: bonds (distance) C4'-P energy: -37.243 bonds (distance) P-C4' energy: -53.976 flat angles C4'-P-C4' energy: -47.606 flat angles P-C4'-P energy: -42.739 tors. eta vs tors. theta energy: -60.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -613.680633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.680633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.680633 (E_RNA) where: Base-Base interactions energy: -424.112 where: short stacking energy: -185.350 Base-Backbone interact. energy: -0.121 local terms energy: -189.447245 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -36.899 flat angles C4'-P-C4' energy: -44.069 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -41.519 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: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -493.580754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.580754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.580754 (E_RNA) where: Base-Base interactions energy: -305.158 where: short stacking energy: -131.406 Base-Backbone interact. energy: 0.091 local terms energy: -188.513626 where: bonds (distance) C4'-P energy: -39.996 bonds (distance) P-C4' energy: -48.874 flat angles C4'-P-C4' energy: -54.042 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -19.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -454.658921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.658921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.658921 (E_RNA) where: Base-Base interactions energy: -290.253 where: short stacking energy: -142.838 Base-Backbone interact. energy: 7.467 local terms energy: -171.872490 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -40.815 flat angles C4'-P-C4' energy: -43.298 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -23.213 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: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -358.653603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.653603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.653603 (E_RNA) where: Base-Base interactions energy: -195.302 where: short stacking energy: -114.603 Base-Backbone interact. energy: -0.538 local terms energy: -162.813552 where: bonds (distance) C4'-P energy: -36.256 bonds (distance) P-C4' energy: -57.302 flat angles C4'-P-C4' energy: -43.309 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -7.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -301.879584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.879584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.879584 (E_RNA) where: Base-Base interactions energy: -150.858 where: short stacking energy: -85.222 Base-Backbone interact. energy: 1.331 local terms energy: -152.352201 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -46.627 flat angles C4'-P-C4' energy: -39.719 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: 4.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -940.572874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.572874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.572874 (E_RNA) where: Base-Base interactions energy: -652.653 where: short stacking energy: -277.372 Base-Backbone interact. energy: -0.148 local terms energy: -287.771772 where: bonds (distance) C4'-P energy: -57.799 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -61.308 flat angles P-C4'-P energy: -39.212 tors. eta vs tors. theta energy: -87.165 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: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -899.435500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.435500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.435500 (E_RNA) where: Base-Base interactions energy: -606.929 where: short stacking energy: -259.115 Base-Backbone interact. energy: -1.554 local terms energy: -290.952843 where: bonds (distance) C4'-P energy: -49.649 bonds (distance) P-C4' energy: -55.932 flat angles C4'-P-C4' energy: -56.941 flat angles P-C4'-P energy: -47.870 tors. eta vs tors. theta energy: -80.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -848.718718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.718718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.718718 (E_RNA) where: Base-Base interactions energy: -579.412 where: short stacking energy: -259.267 Base-Backbone interact. energy: -0.330 local terms energy: -268.976982 where: bonds (distance) C4'-P energy: -52.110 bonds (distance) P-C4' energy: -53.901 flat angles C4'-P-C4' energy: -51.251 flat angles P-C4'-P energy: -33.881 tors. eta vs tors. theta energy: -77.834 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: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -826.170398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.170398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.170398 (E_RNA) where: Base-Base interactions energy: -583.220 where: short stacking energy: -254.360 Base-Backbone interact. energy: -1.048 local terms energy: -241.902111 where: bonds (distance) C4'-P energy: -42.592 bonds (distance) P-C4' energy: -52.625 flat angles C4'-P-C4' energy: -48.409 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -73.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -793.438503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.438503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.438503 (E_RNA) where: Base-Base interactions energy: -554.291 where: short stacking energy: -236.423 Base-Backbone interact. energy: -2.358 local terms energy: -236.789860 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -45.052 flat angles C4'-P-C4' energy: -55.507 flat angles P-C4'-P energy: -29.990 tors. eta vs tors. theta energy: -62.965 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: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -634.971185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.971185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.971185 (E_RNA) where: Base-Base interactions energy: -409.674 where: short stacking energy: -179.938 Base-Backbone interact. energy: -3.210 local terms energy: -222.087142 where: bonds (distance) C4'-P energy: -38.955 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -49.553 flat angles P-C4'-P energy: -39.840 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: 245 Temperature: 1.200000 Total energy: -492.770785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.770785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.770785 (E_RNA) where: Base-Base interactions energy: -289.107 where: short stacking energy: -130.322 Base-Backbone interact. energy: -1.875 local terms energy: -201.788087 where: bonds (distance) C4'-P energy: -47.317 bonds (distance) P-C4' energy: -49.048 flat angles C4'-P-C4' energy: -49.891 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -24.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -443.739059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.739059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.739059 (E_RNA) where: Base-Base interactions energy: -282.495 where: short stacking energy: -130.643 Base-Backbone interact. energy: -0.994 local terms energy: -160.250015 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -40.599 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -22.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -395.111052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.111052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.111052 (E_RNA) where: Base-Base interactions energy: -228.263 where: short stacking energy: -102.075 Base-Backbone interact. energy: -1.416 local terms energy: -165.431782 where: bonds (distance) C4'-P energy: -47.670 bonds (distance) P-C4' energy: -35.608 flat angles C4'-P-C4' energy: -37.842 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -11.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -323.065818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.065818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.065818 (E_RNA) where: Base-Base interactions energy: -162.793 where: short stacking energy: -103.589 Base-Backbone interact. energy: -0.854 local terms energy: -159.419126 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -49.804 flat angles C4'-P-C4' energy: -39.798 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -4.045 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: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -940.865771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.865771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.865771 (E_RNA) where: Base-Base interactions energy: -655.682 where: short stacking energy: -280.682 Base-Backbone interact. energy: -1.033 local terms energy: -284.150932 where: bonds (distance) C4'-P energy: -46.672 bonds (distance) P-C4' energy: -55.771 flat angles C4'-P-C4' energy: -57.084 flat angles P-C4'-P energy: -37.048 tors. eta vs tors. theta energy: -87.576 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: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -925.402199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.402199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.402199 (E_RNA) where: Base-Base interactions energy: -625.247 where: short stacking energy: -270.819 Base-Backbone interact. energy: -1.034 local terms energy: -299.120479 where: bonds (distance) C4'-P energy: -49.292 bonds (distance) P-C4' energy: -53.076 flat angles C4'-P-C4' energy: -60.889 flat angles P-C4'-P energy: -47.501 tors. eta vs tors. theta energy: -88.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -863.936339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.936339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.936339 (E_RNA) where: Base-Base interactions energy: -604.045 where: short stacking energy: -261.505 Base-Backbone interact. energy: -0.720 local terms energy: -259.172051 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -57.575 flat angles C4'-P-C4' energy: -54.298 flat angles P-C4'-P energy: -34.520 tors. eta vs tors. theta energy: -69.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -811.501373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.501373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.501373 (E_RNA) where: Base-Base interactions energy: -563.177 where: short stacking energy: -250.458 Base-Backbone interact. energy: -1.147 local terms energy: -247.177156 where: bonds (distance) C4'-P energy: -43.749 bonds (distance) P-C4' energy: -53.613 flat angles C4'-P-C4' energy: -50.378 flat angles P-C4'-P energy: -34.641 tors. eta vs tors. theta energy: -64.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -781.865463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.865463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.865463 (E_RNA) where: Base-Base interactions energy: -539.167 where: short stacking energy: -228.679 Base-Backbone interact. energy: -2.810 local terms energy: -239.888968 where: bonds (distance) C4'-P energy: -42.398 bonds (distance) P-C4' energy: -50.920 flat angles C4'-P-C4' energy: -56.122 flat angles P-C4'-P energy: -34.749 tors. eta vs tors. theta energy: -55.699 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: 246 Temperature: 1.150000 Total energy: -659.955275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.955275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.955275 (E_RNA) where: Base-Base interactions energy: -429.288 where: short stacking energy: -190.444 Base-Backbone interact. energy: -0.949 local terms energy: -229.718059 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -51.583 flat angles C4'-P-C4' energy: -57.065 flat angles P-C4'-P energy: -35.981 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -536.001159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.001159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.001159 (E_RNA) where: Base-Base interactions energy: -347.720 where: short stacking energy: -153.994 Base-Backbone interact. energy: -0.847 local terms energy: -187.434366 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -43.901 flat angles C4'-P-C4' energy: -44.071 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -29.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -448.827773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.827773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.827773 (E_RNA) where: Base-Base interactions energy: -267.488 where: short stacking energy: -118.059 Base-Backbone interact. energy: -0.442 local terms energy: -180.897708 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -48.345 flat angles C4'-P-C4' energy: -42.727 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -18.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -378.960126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.960126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.960126 (E_RNA) where: Base-Base interactions energy: -207.132 where: short stacking energy: -106.675 Base-Backbone interact. energy: 0.574 local terms energy: -172.402143 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -45.559 flat angles C4'-P-C4' energy: -38.735 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: -15.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -301.499526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.499526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.499526 (E_RNA) where: Base-Base interactions energy: -161.308 where: short stacking energy: -91.939 Base-Backbone interact. energy: -0.038 local terms energy: -140.153075 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -47.500 flat angles C4'-P-C4' energy: -40.224 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: 4.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -938.428738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.428738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.428738 (E_RNA) where: Base-Base interactions energy: -639.790 where: short stacking energy: -286.505 Base-Backbone interact. energy: -0.972 local terms energy: -297.666904 where: bonds (distance) C4'-P energy: -54.026 bonds (distance) P-C4' energy: -51.478 flat angles C4'-P-C4' energy: -58.734 flat angles P-C4'-P energy: -42.640 tors. eta vs tors. theta energy: -90.789 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: 2, replica: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -886.797323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.797323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.797323 (E_RNA) where: Base-Base interactions energy: -604.778 where: short stacking energy: -259.236 Base-Backbone interact. energy: -1.540 local terms energy: -280.479346 where: bonds (distance) C4'-P energy: -54.176 bonds (distance) P-C4' energy: -50.833 flat angles C4'-P-C4' energy: -55.942 flat angles P-C4'-P energy: -37.678 tors. eta vs tors. theta energy: -81.850 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: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -844.838716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.838716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.838716 (E_RNA) where: Base-Base interactions energy: -586.983 where: short stacking energy: -257.037 Base-Backbone interact. energy: -1.914 local terms energy: -255.942272 where: bonds (distance) C4'-P energy: -47.180 bonds (distance) P-C4' energy: -49.825 flat angles C4'-P-C4' energy: -53.090 flat angles P-C4'-P energy: -36.129 tors. eta vs tors. theta energy: -69.718 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: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -834.027226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.027226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.027226 (E_RNA) where: Base-Base interactions energy: -563.377 where: short stacking energy: -247.443 Base-Backbone interact. energy: -1.617 local terms energy: -269.032633 where: bonds (distance) C4'-P energy: -49.266 bonds (distance) P-C4' energy: -53.250 flat angles C4'-P-C4' energy: -55.509 flat angles P-C4'-P energy: -38.757 tors. eta vs tors. theta energy: -72.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -798.387338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.387338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.387338 (E_RNA) where: Base-Base interactions energy: -558.824 where: short stacking energy: -227.851 Base-Backbone interact. energy: -1.619 local terms energy: -237.944793 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -50.849 flat angles C4'-P-C4' energy: -45.377 flat angles P-C4'-P energy: -35.640 tors. eta vs tors. theta energy: -63.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -648.905113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.905113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.905113 (E_RNA) where: Base-Base interactions energy: -443.902 where: short stacking energy: -204.634 Base-Backbone interact. energy: -0.913 local terms energy: -204.089775 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -43.990 flat angles C4'-P-C4' energy: -43.398 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -55.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -547.312805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.312805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.312805 (E_RNA) where: Base-Base interactions energy: -342.011 where: short stacking energy: -160.311 Base-Backbone interact. energy: 0.998 local terms energy: -206.299062 where: bonds (distance) C4'-P energy: -50.531 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -49.718 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -29.123 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: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -433.225763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.225763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.225763 (E_RNA) where: Base-Base interactions energy: -249.868 where: short stacking energy: -109.573 Base-Backbone interact. energy: -1.154 local terms energy: -182.203795 where: bonds (distance) C4'-P energy: -40.621 bonds (distance) P-C4' energy: -48.324 flat angles C4'-P-C4' energy: -46.167 flat angles P-C4'-P energy: -32.483 tors. eta vs tors. theta energy: -14.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -348.627006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.627006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.627006 (E_RNA) where: Base-Base interactions energy: -193.567 where: short stacking energy: -106.926 Base-Backbone interact. energy: -1.041 local terms energy: -154.019140 where: bonds (distance) C4'-P energy: -41.590 bonds (distance) P-C4' energy: -36.750 flat angles C4'-P-C4' energy: -39.919 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -5.195 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: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -328.876985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.876985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.876985 (E_RNA) where: Base-Base interactions energy: -174.137 where: short stacking energy: -90.725 Base-Backbone interact. energy: 1.343 local terms energy: -156.082580 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -38.452 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -6.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -934.109239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.109239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.109239 (E_RNA) where: Base-Base interactions energy: -635.419 where: short stacking energy: -288.834 Base-Backbone interact. energy: -1.101 local terms energy: -297.589593 where: bonds (distance) C4'-P energy: -47.089 bonds (distance) P-C4' energy: -60.578 flat angles C4'-P-C4' energy: -60.211 flat angles P-C4'-P energy: -37.939 tors. eta vs tors. theta energy: -91.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -911.103311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.103311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.103311 (E_RNA) where: Base-Base interactions energy: -632.313 where: short stacking energy: -278.729 Base-Backbone interact. energy: -0.887 local terms energy: -277.903557 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -50.931 flat angles C4'-P-C4' energy: -60.574 flat angles P-C4'-P energy: -37.921 tors. eta vs tors. theta energy: -86.631 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: 248 Temperature: 1.000000 Total energy: -839.847688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.847688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.847688 (E_RNA) where: Base-Base interactions energy: -595.702 where: short stacking energy: -260.085 Base-Backbone interact. energy: 0.085 local terms energy: -244.230872 where: bonds (distance) C4'-P energy: -49.793 bonds (distance) P-C4' energy: -47.391 flat angles C4'-P-C4' energy: -51.503 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -62.718 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: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -809.505897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.505897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.505897 (E_RNA) where: Base-Base interactions energy: -566.602 where: short stacking energy: -250.355 Base-Backbone interact. energy: 0.489 local terms energy: -243.393018 where: bonds (distance) C4'-P energy: -41.906 bonds (distance) P-C4' energy: -45.840 flat angles C4'-P-C4' energy: -54.178 flat angles P-C4'-P energy: -36.463 tors. eta vs tors. theta energy: -65.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -813.232295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.232295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.232295 (E_RNA) where: Base-Base interactions energy: -562.617 where: short stacking energy: -247.842 Base-Backbone interact. energy: -1.647 local terms energy: -248.967986 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -57.550 flat angles C4'-P-C4' energy: -44.027 flat angles P-C4'-P energy: -43.178 tors. eta vs tors. theta energy: -63.242 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: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -672.917259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.917259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.917259 (E_RNA) where: Base-Base interactions energy: -443.810 where: short stacking energy: -201.786 Base-Backbone interact. energy: 0.732 local terms energy: -229.839872 where: bonds (distance) C4'-P energy: -51.060 bonds (distance) P-C4' energy: -38.889 flat angles C4'-P-C4' energy: -49.495 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -56.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -547.235426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.235426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.235426 (E_RNA) where: Base-Base interactions energy: -347.570 where: short stacking energy: -164.374 Base-Backbone interact. energy: -0.770 local terms energy: -198.895546 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -45.086 flat angles C4'-P-C4' energy: -45.150 flat angles P-C4'-P energy: -37.518 tors. eta vs tors. theta energy: -32.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -448.640461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.640461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.640461 (E_RNA) where: Base-Base interactions energy: -266.005 where: short stacking energy: -132.716 Base-Backbone interact. energy: -2.044 local terms energy: -180.591533 where: bonds (distance) C4'-P energy: -35.145 bonds (distance) P-C4' energy: -42.163 flat angles C4'-P-C4' energy: -46.262 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -22.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -382.803186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.803186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.803186 (E_RNA) where: Base-Base interactions energy: -223.950 where: short stacking energy: -116.387 Base-Backbone interact. energy: 0.813 local terms energy: -159.666470 where: bonds (distance) C4'-P energy: -42.163 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -37.659 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -8.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -280.701857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.701857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.701857 (E_RNA) where: Base-Base interactions energy: -148.873 where: short stacking energy: -90.110 Base-Backbone interact. energy: -0.199 local terms energy: -131.630718 where: bonds (distance) C4'-P energy: -35.481 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -3.518 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: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -923.307581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.307581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.307581 (E_RNA) where: Base-Base interactions energy: -628.563 where: short stacking energy: -284.817 Base-Backbone interact. energy: -0.289 local terms energy: -294.455841 where: bonds (distance) C4'-P energy: -49.620 bonds (distance) P-C4' energy: -55.786 flat angles C4'-P-C4' energy: -55.032 flat angles P-C4'-P energy: -42.751 tors. eta vs tors. theta energy: -91.267 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: 1 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -885.300825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.300825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.300825 (E_RNA) where: Base-Base interactions energy: -607.892 where: short stacking energy: -269.488 Base-Backbone interact. energy: -0.017 local terms energy: -277.391389 where: bonds (distance) C4'-P energy: -53.054 bonds (distance) P-C4' energy: -51.067 flat angles C4'-P-C4' energy: -58.439 flat angles P-C4'-P energy: -38.648 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: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -879.208518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.208518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.208518 (E_RNA) where: Base-Base interactions energy: -610.688 where: short stacking energy: -252.654 Base-Backbone interact. energy: -0.092 local terms energy: -268.427731 where: bonds (distance) C4'-P energy: -48.068 bonds (distance) P-C4' energy: -50.046 flat angles C4'-P-C4' energy: -57.616 flat angles P-C4'-P energy: -38.701 tors. eta vs tors. theta energy: -73.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -825.789365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.789365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.789365 (E_RNA) where: Base-Base interactions energy: -579.250 where: short stacking energy: -243.072 Base-Backbone interact. energy: -2.183 local terms energy: -244.356077 where: bonds (distance) C4'-P energy: -48.419 bonds (distance) P-C4' energy: -46.799 flat angles C4'-P-C4' energy: -53.869 flat angles P-C4'-P energy: -35.095 tors. eta vs tors. theta energy: -60.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -785.893041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.893041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.893041 (E_RNA) where: Base-Base interactions energy: -549.462 where: short stacking energy: -249.947 Base-Backbone interact. energy: -0.115 local terms energy: -236.316272 where: bonds (distance) C4'-P energy: -41.180 bonds (distance) P-C4' energy: -48.700 flat angles C4'-P-C4' energy: -55.993 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -60.101 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: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -643.595682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.595682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.595682 (E_RNA) where: Base-Base interactions energy: -425.694 where: short stacking energy: -189.842 Base-Backbone interact. energy: -0.172 local terms energy: -217.729486 where: bonds (distance) C4'-P energy: -46.201 bonds (distance) P-C4' energy: -52.805 flat angles C4'-P-C4' energy: -48.461 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -553.078906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.078906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.078906 (E_RNA) where: Base-Base interactions energy: -354.705 where: short stacking energy: -165.109 Base-Backbone interact. energy: 5.749 local terms energy: -204.123459 where: bonds (distance) C4'-P energy: -51.027 bonds (distance) P-C4' energy: -48.984 flat angles C4'-P-C4' energy: -51.539 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -33.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -451.626796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.626796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.626796 (E_RNA) where: Base-Base interactions energy: -269.998 where: short stacking energy: -129.947 Base-Backbone interact. energy: -0.369 local terms energy: -181.259138 where: bonds (distance) C4'-P energy: -41.895 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -43.369 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -27.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -374.609004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.609004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.609004 (E_RNA) where: Base-Base interactions energy: -202.834 where: short stacking energy: -110.499 Base-Backbone interact. energy: -1.626 local terms energy: -170.149462 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -45.564 flat angles C4'-P-C4' energy: -43.127 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -18.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -287.881364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.881364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.881364 (E_RNA) where: Base-Base interactions energy: -140.749 where: short stacking energy: -89.456 Base-Backbone interact. energy: -0.883 local terms energy: -146.249904 where: bonds (distance) C4'-P energy: -40.030 bonds (distance) P-C4' energy: -42.166 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -2.561 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: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -935.123338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.123338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.123338 (E_RNA) where: Base-Base interactions energy: -626.650 where: short stacking energy: -290.807 Base-Backbone interact. energy: -2.071 local terms energy: -306.402397 where: bonds (distance) C4'-P energy: -56.024 bonds (distance) P-C4' energy: -53.234 flat angles C4'-P-C4' energy: -59.398 flat angles P-C4'-P energy: -42.171 tors. eta vs tors. theta energy: -95.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -863.298209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.298209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.298209 (E_RNA) where: Base-Base interactions energy: -605.127 where: short stacking energy: -259.032 Base-Backbone interact. energy: -0.553 local terms energy: -257.619047 where: bonds (distance) C4'-P energy: -51.199 bonds (distance) P-C4' energy: -54.804 flat angles C4'-P-C4' energy: -53.057 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -69.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -852.939348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.939348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.939348 (E_RNA) where: Base-Base interactions energy: -607.235 where: short stacking energy: -262.185 Base-Backbone interact. energy: -0.308 local terms energy: -245.396821 where: bonds (distance) C4'-P energy: -44.149 bonds (distance) P-C4' energy: -53.619 flat angles C4'-P-C4' energy: -49.023 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -69.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -847.433885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.433885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.433885 (E_RNA) where: Base-Base interactions energy: -597.568 where: short stacking energy: -250.734 Base-Backbone interact. energy: -1.140 local terms energy: -248.725790 where: bonds (distance) C4'-P energy: -42.083 bonds (distance) P-C4' energy: -48.707 flat angles C4'-P-C4' energy: -54.768 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -76.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -759.053640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.053640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.053640 (E_RNA) where: Base-Base interactions energy: -532.925 where: short stacking energy: -219.359 Base-Backbone interact. energy: -0.668 local terms energy: -225.460335 where: bonds (distance) C4'-P energy: -33.104 bonds (distance) P-C4' energy: -47.103 flat angles C4'-P-C4' energy: -51.870 flat angles P-C4'-P energy: -31.303 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: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -649.311206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.311206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.311206 (E_RNA) where: Base-Base interactions energy: -428.556 where: short stacking energy: -192.678 Base-Backbone interact. energy: 0.480 local terms energy: -221.235467 where: bonds (distance) C4'-P energy: -47.271 bonds (distance) P-C4' energy: -45.280 flat angles C4'-P-C4' energy: -59.390 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -43.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -563.741034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.741034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.741034 (E_RNA) where: Base-Base interactions energy: -357.681 where: short stacking energy: -164.680 Base-Backbone interact. energy: -1.056 local terms energy: -205.004259 where: bonds (distance) C4'-P energy: -37.043 bonds (distance) P-C4' energy: -49.351 flat angles C4'-P-C4' energy: -53.170 flat angles P-C4'-P energy: -32.366 tors. eta vs tors. theta energy: -33.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -440.192957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.192957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.192957 (E_RNA) where: Base-Base interactions energy: -246.723 where: short stacking energy: -128.334 Base-Backbone interact. energy: -0.723 local terms energy: -192.747033 where: bonds (distance) C4'-P energy: -50.926 bonds (distance) P-C4' energy: -53.426 flat angles C4'-P-C4' energy: -38.659 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -29.131 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: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -374.330450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.330450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.330450 (E_RNA) where: Base-Base interactions energy: -210.997 where: short stacking energy: -124.610 Base-Backbone interact. energy: 2.485 local terms energy: -165.818341 where: bonds (distance) C4'-P energy: -33.102 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -47.361 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -20.044 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: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -313.790308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.790308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.790308 (E_RNA) where: Base-Base interactions energy: -168.810 where: short stacking energy: -92.635 Base-Backbone interact. energy: 0.363 local terms energy: -145.343210 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -5.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -942.923611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.923611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.923611 (E_RNA) where: Base-Base interactions energy: -647.408 where: short stacking energy: -289.177 Base-Backbone interact. energy: -0.504 local terms energy: -295.011340 where: bonds (distance) C4'-P energy: -47.337 bonds (distance) P-C4' energy: -52.116 flat angles C4'-P-C4' energy: -62.478 flat angles P-C4'-P energy: -46.413 tors. eta vs tors. theta energy: -86.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -908.358543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.358543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.358543 (E_RNA) where: Base-Base interactions energy: -620.972 where: short stacking energy: -277.139 Base-Backbone interact. energy: 0.360 local terms energy: -287.746489 where: bonds (distance) C4'-P energy: -52.270 bonds (distance) P-C4' energy: -56.950 flat angles C4'-P-C4' energy: -62.897 flat angles P-C4'-P energy: -43.795 tors. eta vs tors. theta energy: -71.835 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: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -837.262166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.262166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.262166 (E_RNA) where: Base-Base interactions energy: -583.680 where: short stacking energy: -247.203 Base-Backbone interact. energy: -1.804 local terms energy: -251.778588 where: bonds (distance) C4'-P energy: -47.832 bonds (distance) P-C4' energy: -52.203 flat angles C4'-P-C4' energy: -46.564 flat angles P-C4'-P energy: -36.529 tors. eta vs tors. theta energy: -68.650 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: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -823.569187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.569187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.569187 (E_RNA) where: Base-Base interactions energy: -565.097 where: short stacking energy: -247.159 Base-Backbone interact. energy: -0.166 local terms energy: -258.306617 where: bonds (distance) C4'-P energy: -45.197 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -56.621 flat angles P-C4'-P energy: -46.453 tors. eta vs tors. theta energy: -69.189 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: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -736.002905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.002905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.002905 (E_RNA) where: Base-Base interactions energy: -507.699 where: short stacking energy: -210.062 Base-Backbone interact. energy: -1.049 local terms energy: -227.254792 where: bonds (distance) C4'-P energy: -42.350 bonds (distance) P-C4' energy: -43.399 flat angles C4'-P-C4' energy: -50.378 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -61.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -654.340770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.340770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.340770 (E_RNA) where: Base-Base interactions energy: -429.722 where: short stacking energy: -185.349 Base-Backbone interact. energy: -1.448 local terms energy: -223.170664 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -46.967 flat angles C4'-P-C4' energy: -48.307 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -553.983151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.983151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.983151 (E_RNA) where: Base-Base interactions energy: -344.497 where: short stacking energy: -143.442 Base-Backbone interact. energy: 1.217 local terms energy: -210.703376 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -48.790 flat angles C4'-P-C4' energy: -51.527 flat angles P-C4'-P energy: -37.155 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: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -455.223348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.223348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.223348 (E_RNA) where: Base-Base interactions energy: -260.656 where: short stacking energy: -135.436 Base-Backbone interact. energy: -1.692 local terms energy: -192.876170 where: bonds (distance) C4'-P energy: -43.718 bonds (distance) P-C4' energy: -41.218 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -38.660 tors. eta vs tors. theta energy: -25.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -371.482829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.482829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.482829 (E_RNA) where: Base-Base interactions energy: -234.250 where: short stacking energy: -129.994 Base-Backbone interact. energy: -1.759 local terms energy: -135.473275 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -43.840 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -9.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -337.707251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.707251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.707251 (E_RNA) where: Base-Base interactions energy: -197.520 where: short stacking energy: -92.234 Base-Backbone interact. energy: -1.191 local terms energy: -138.995866 where: bonds (distance) C4'-P energy: -35.448 bonds (distance) P-C4' energy: -41.473 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -0.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -944.998608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.998608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.998608 (E_RNA) where: Base-Base interactions energy: -647.905 where: short stacking energy: -284.708 Base-Backbone interact. energy: -0.653 local terms energy: -296.440209 where: bonds (distance) C4'-P energy: -52.170 bonds (distance) P-C4' energy: -54.154 flat angles C4'-P-C4' energy: -58.519 flat angles P-C4'-P energy: -40.454 tors. eta vs tors. theta energy: -91.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -898.941950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.941950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.941950 (E_RNA) where: Base-Base interactions energy: -644.265 where: short stacking energy: -278.269 Base-Backbone interact. energy: -1.193 local terms energy: -253.483315 where: bonds (distance) C4'-P energy: -42.397 bonds (distance) P-C4' energy: -52.217 flat angles C4'-P-C4' energy: -53.070 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -74.246 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: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -826.648108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.648108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.648108 (E_RNA) where: Base-Base interactions energy: -576.797 where: short stacking energy: -252.636 Base-Backbone interact. energy: 1.267 local terms energy: -251.118258 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -48.620 flat angles C4'-P-C4' energy: -56.830 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -69.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -812.157542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.157542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.157542 (E_RNA) where: Base-Base interactions energy: -550.775 where: short stacking energy: -251.880 Base-Backbone interact. energy: 0.726 local terms energy: -262.108958 where: bonds (distance) C4'-P energy: -45.205 bonds (distance) P-C4' energy: -46.640 flat angles C4'-P-C4' energy: -52.993 flat angles P-C4'-P energy: -40.745 tors. eta vs tors. theta energy: -76.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -777.060692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.060692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.060692 (E_RNA) where: Base-Base interactions energy: -517.391 where: short stacking energy: -221.447 Base-Backbone interact. energy: 0.127 local terms energy: -259.796576 where: bonds (distance) C4'-P energy: -53.871 bonds (distance) P-C4' energy: -55.956 flat angles C4'-P-C4' energy: -49.875 flat angles P-C4'-P energy: -41.980 tors. eta vs tors. theta energy: -58.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -647.449300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.449300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.449300 (E_RNA) where: Base-Base interactions energy: -439.233 where: short stacking energy: -211.499 Base-Backbone interact. energy: 1.154 local terms energy: -209.369678 where: bonds (distance) C4'-P energy: -42.768 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -47.114 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -44.325 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: 252 Temperature: 1.200000 Total energy: -588.687317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.687317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.687317 (E_RNA) where: Base-Base interactions energy: -394.385 where: short stacking energy: -170.406 Base-Backbone interact. energy: -0.846 local terms energy: -193.456438 where: bonds (distance) C4'-P energy: -39.900 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -54.164 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -434.777786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.777786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.777786 (E_RNA) where: Base-Base interactions energy: -274.707 where: short stacking energy: -130.601 Base-Backbone interact. energy: 0.525 local terms energy: -160.595200 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -46.633 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -17.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -367.510165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.510165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.510165 (E_RNA) where: Base-Base interactions energy: -205.545 where: short stacking energy: -118.583 Base-Backbone interact. energy: 1.559 local terms energy: -163.523939 where: bonds (distance) C4'-P energy: -39.058 bonds (distance) P-C4' energy: -42.377 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -17.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -334.632327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.632327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.632327 (E_RNA) where: Base-Base interactions energy: -199.103 where: short stacking energy: -99.072 Base-Backbone interact. energy: 7.417 local terms energy: -142.946311 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -38.626 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -9.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -948.327419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.327419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.327419 (E_RNA) where: Base-Base interactions energy: -666.269 where: short stacking energy: -286.717 Base-Backbone interact. energy: -0.369 local terms energy: -281.689734 where: bonds (distance) C4'-P energy: -49.842 bonds (distance) P-C4' energy: -52.905 flat angles C4'-P-C4' energy: -55.319 flat angles P-C4'-P energy: -33.463 tors. eta vs tors. theta energy: -90.160 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: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -892.140857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.140857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.140857 (E_RNA) where: Base-Base interactions energy: -605.299 where: short stacking energy: -263.650 Base-Backbone interact. energy: -0.864 local terms energy: -285.978237 where: bonds (distance) C4'-P energy: -54.407 bonds (distance) P-C4' energy: -57.848 flat angles C4'-P-C4' energy: -54.551 flat angles P-C4'-P energy: -46.238 tors. eta vs tors. theta energy: -72.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -842.188568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.188568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.188568 (E_RNA) where: Base-Base interactions energy: -570.132 where: short stacking energy: -240.772 Base-Backbone interact. energy: -1.938 local terms energy: -270.118218 where: bonds (distance) C4'-P energy: -45.905 bonds (distance) P-C4' energy: -61.033 flat angles C4'-P-C4' energy: -56.640 flat angles P-C4'-P energy: -37.150 tors. eta vs tors. theta energy: -69.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -788.313019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.313019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.313019 (E_RNA) where: Base-Base interactions energy: -541.816 where: short stacking energy: -232.487 Base-Backbone interact. energy: -2.253 local terms energy: -244.244624 where: bonds (distance) C4'-P energy: -43.215 bonds (distance) P-C4' energy: -52.995 flat angles C4'-P-C4' energy: -50.705 flat angles P-C4'-P energy: -38.699 tors. eta vs tors. theta energy: -58.630 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: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -773.924776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.924776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.924776 (E_RNA) where: Base-Base interactions energy: -541.903 where: short stacking energy: -221.200 Base-Backbone interact. energy: -0.930 local terms energy: -231.091442 where: bonds (distance) C4'-P energy: -44.180 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -47.042 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -66.553 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: 253 Temperature: 1.150000 Total energy: -620.746571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.746571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.746571 (E_RNA) where: Base-Base interactions energy: -419.493 where: short stacking energy: -182.925 Base-Backbone interact. energy: -1.995 local terms energy: -199.258065 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -57.185 flat angles C4'-P-C4' energy: -43.117 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -37.579 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: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -570.259728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.259728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.259728 (E_RNA) where: Base-Base interactions energy: -361.363 where: short stacking energy: -160.063 Base-Backbone interact. energy: -1.005 local terms energy: -207.891530 where: bonds (distance) C4'-P energy: -46.398 bonds (distance) P-C4' energy: -44.116 flat angles C4'-P-C4' energy: -50.373 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -39.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -414.349441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.349441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.349441 (E_RNA) where: Base-Base interactions energy: -232.318 where: short stacking energy: -116.024 Base-Backbone interact. energy: -0.736 local terms energy: -181.295505 where: bonds (distance) C4'-P energy: -51.094 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -43.869 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -15.213 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: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -383.723271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.723271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.723271 (E_RNA) where: Base-Base interactions energy: -234.458 where: short stacking energy: -120.267 Base-Backbone interact. energy: 4.897 local terms energy: -154.162771 where: bonds (distance) C4'-P energy: -39.842 bonds (distance) P-C4' energy: -46.230 flat angles C4'-P-C4' energy: -39.690 flat angles P-C4'-P energy: -18.571 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: 253 Temperature: 1.350000 Total energy: -326.696411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.696411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.696411 (E_RNA) where: Base-Base interactions energy: -176.326 where: short stacking energy: -96.591 Base-Backbone interact. energy: 3.573 local terms energy: -153.942868 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -46.935 flat angles C4'-P-C4' energy: -39.424 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -8.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -945.810203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.810203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.810203 (E_RNA) where: Base-Base interactions energy: -652.590 where: short stacking energy: -282.068 Base-Backbone interact. energy: -0.173 local terms energy: -293.047685 where: bonds (distance) C4'-P energy: -55.547 bonds (distance) P-C4' energy: -53.571 flat angles C4'-P-C4' energy: -51.566 flat angles P-C4'-P energy: -43.253 tors. eta vs tors. theta energy: -89.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -868.525966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.525966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.525966 (E_RNA) where: Base-Base interactions energy: -605.746 where: short stacking energy: -272.153 Base-Backbone interact. energy: -1.472 local terms energy: -261.308451 where: bonds (distance) C4'-P energy: -42.939 bonds (distance) P-C4' energy: -49.079 flat angles C4'-P-C4' energy: -59.989 flat angles P-C4'-P energy: -36.864 tors. eta vs tors. theta energy: -72.438 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: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -835.469645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.469645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.469645 (E_RNA) where: Base-Base interactions energy: -580.240 where: short stacking energy: -246.472 Base-Backbone interact. energy: -1.176 local terms energy: -254.053489 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -47.000 flat angles C4'-P-C4' energy: -58.488 flat angles P-C4'-P energy: -38.175 tors. eta vs tors. theta energy: -71.568 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: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -813.140482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.140482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.140482 (E_RNA) where: Base-Base interactions energy: -554.919 where: short stacking energy: -234.333 Base-Backbone interact. energy: -0.771 local terms energy: -257.450124 where: bonds (distance) C4'-P energy: -44.856 bonds (distance) P-C4' energy: -45.907 flat angles C4'-P-C4' energy: -59.990 flat angles P-C4'-P energy: -36.529 tors. eta vs tors. theta energy: -70.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -817.366713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.366713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.366713 (E_RNA) where: Base-Base interactions energy: -569.482 where: short stacking energy: -239.656 Base-Backbone interact. energy: 1.493 local terms energy: -249.377949 where: bonds (distance) C4'-P energy: -44.158 bonds (distance) P-C4' energy: -53.775 flat angles C4'-P-C4' energy: -52.893 flat angles P-C4'-P energy: -37.491 tors. eta vs tors. theta energy: -61.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -608.868161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.868161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.868161 (E_RNA) where: Base-Base interactions energy: -392.291 where: short stacking energy: -179.649 Base-Backbone interact. energy: -1.270 local terms energy: -215.307387 where: bonds (distance) C4'-P energy: -51.425 bonds (distance) P-C4' energy: -47.969 flat angles C4'-P-C4' energy: -49.971 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -37.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -567.826516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.826516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.826516 (E_RNA) where: Base-Base interactions energy: -355.533 where: short stacking energy: -185.829 Base-Backbone interact. energy: -0.054 local terms energy: -212.239208 where: bonds (distance) C4'-P energy: -45.031 bonds (distance) P-C4' energy: -46.823 flat angles C4'-P-C4' energy: -50.004 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -439.982805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.982805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.982805 (E_RNA) where: Base-Base interactions energy: -266.717 where: short stacking energy: -131.041 Base-Backbone interact. energy: 0.459 local terms energy: -173.724776 where: bonds (distance) C4'-P energy: -39.725 bonds (distance) P-C4' energy: -45.864 flat angles C4'-P-C4' energy: -35.879 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -27.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -388.388592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.388592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.388592 (E_RNA) where: Base-Base interactions energy: -223.745 where: short stacking energy: -105.681 Base-Backbone interact. energy: -1.380 local terms energy: -163.262908 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -21.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -363.979142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.979142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.979142 (E_RNA) where: Base-Base interactions energy: -206.640 where: short stacking energy: -99.760 Base-Backbone interact. energy: -1.450 local terms energy: -155.889888 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -49.681 flat angles C4'-P-C4' energy: -41.144 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -12.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -930.334548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.334548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.334548 (E_RNA) where: Base-Base interactions energy: -638.782 where: short stacking energy: -296.494 Base-Backbone interact. energy: -0.274 local terms energy: -291.278402 where: bonds (distance) C4'-P energy: -52.037 bonds (distance) P-C4' energy: -58.864 flat angles C4'-P-C4' energy: -52.904 flat angles P-C4'-P energy: -35.585 tors. eta vs tors. theta energy: -91.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -856.327497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.327497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.327497 (E_RNA) where: Base-Base interactions energy: -590.467 where: short stacking energy: -258.559 Base-Backbone interact. energy: -0.534 local terms energy: -265.326468 where: bonds (distance) C4'-P energy: -50.253 bonds (distance) P-C4' energy: -48.154 flat angles C4'-P-C4' energy: -58.358 flat angles P-C4'-P energy: -35.815 tors. eta vs tors. theta energy: -72.746 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: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -854.762166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.762166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.762166 (E_RNA) where: Base-Base interactions energy: -595.844 where: short stacking energy: -227.282 Base-Backbone interact. energy: -0.544 local terms energy: -258.374381 where: bonds (distance) C4'-P energy: -52.404 bonds (distance) P-C4' energy: -46.495 flat angles C4'-P-C4' energy: -57.217 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -69.831 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: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -814.934954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.934954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.934954 (E_RNA) where: Base-Base interactions energy: -552.635 where: short stacking energy: -238.662 Base-Backbone interact. energy: -0.348 local terms energy: -261.951236 where: bonds (distance) C4'-P energy: -51.851 bonds (distance) P-C4' energy: -42.282 flat angles C4'-P-C4' energy: -55.707 flat angles P-C4'-P energy: -38.600 tors. eta vs tors. theta energy: -73.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -768.615079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.615079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.615079 (E_RNA) where: Base-Base interactions energy: -510.072 where: short stacking energy: -224.622 Base-Backbone interact. energy: -0.180 local terms energy: -258.363045 where: bonds (distance) C4'-P energy: -46.712 bonds (distance) P-C4' energy: -53.461 flat angles C4'-P-C4' energy: -48.810 flat angles P-C4'-P energy: -38.817 tors. eta vs tors. theta energy: -70.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -618.581390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.581390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.581390 (E_RNA) where: Base-Base interactions energy: -415.681 where: short stacking energy: -195.117 Base-Backbone interact. energy: 0.150 local terms energy: -203.050110 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -48.491 flat angles C4'-P-C4' energy: -40.981 flat angles P-C4'-P energy: -32.044 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -594.634071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.634071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.634071 (E_RNA) where: Base-Base interactions energy: -389.250 where: short stacking energy: -158.894 Base-Backbone interact. energy: -0.335 local terms energy: -205.048575 where: bonds (distance) C4'-P energy: -46.200 bonds (distance) P-C4' energy: -41.331 flat angles C4'-P-C4' energy: -45.748 flat angles P-C4'-P energy: -33.882 tors. eta vs tors. theta energy: -37.888 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: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -427.828734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.828734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.828734 (E_RNA) where: Base-Base interactions energy: -238.565 where: short stacking energy: -126.028 Base-Backbone interact. energy: -1.287 local terms energy: -187.976069 where: bonds (distance) C4'-P energy: -47.983 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -37.771 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -26.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -417.273574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.273574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.273574 (E_RNA) where: Base-Base interactions energy: -237.410 where: short stacking energy: -115.976 Base-Backbone interact. energy: 0.546 local terms energy: -180.409985 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -51.537 flat angles C4'-P-C4' energy: -49.682 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -12.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -348.879803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.879803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.879803 (E_RNA) where: Base-Base interactions energy: -202.355 where: short stacking energy: -91.446 Base-Backbone interact. energy: -0.132 local terms energy: -146.392645 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -39.221 flat angles C4'-P-C4' energy: -40.788 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -4.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -950.948531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.948531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.948531 (E_RNA) where: Base-Base interactions energy: -654.787 where: short stacking energy: -281.794 Base-Backbone interact. energy: -0.006 local terms energy: -296.155497 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -52.611 flat angles C4'-P-C4' energy: -61.938 flat angles P-C4'-P energy: -48.298 tors. eta vs tors. theta energy: -88.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -858.638307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.638307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.638307 (E_RNA) where: Base-Base interactions energy: -581.321 where: short stacking energy: -248.215 Base-Backbone interact. energy: -0.573 local terms energy: -276.743561 where: bonds (distance) C4'-P energy: -47.104 bonds (distance) P-C4' energy: -56.887 flat angles C4'-P-C4' energy: -61.991 flat angles P-C4'-P energy: -42.420 tors. eta vs tors. theta energy: -68.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -856.609545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.609545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.609545 (E_RNA) where: Base-Base interactions energy: -604.691 where: short stacking energy: -245.290 Base-Backbone interact. energy: -1.644 local terms energy: -250.274842 where: bonds (distance) C4'-P energy: -40.123 bonds (distance) P-C4' energy: -50.067 flat angles C4'-P-C4' energy: -52.247 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -73.774 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: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -825.298836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.298836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.298836 (E_RNA) where: Base-Base interactions energy: -575.833 where: short stacking energy: -242.804 Base-Backbone interact. energy: -1.254 local terms energy: -248.212176 where: bonds (distance) C4'-P energy: -41.273 bonds (distance) P-C4' energy: -50.556 flat angles C4'-P-C4' energy: -52.258 flat angles P-C4'-P energy: -36.557 tors. eta vs tors. theta energy: -67.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -759.482360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.482360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.482360 (E_RNA) where: Base-Base interactions energy: -518.211 where: short stacking energy: -234.154 Base-Backbone interact. energy: -0.417 local terms energy: -240.853841 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -46.911 flat angles P-C4'-P energy: -39.515 tors. eta vs tors. theta energy: -64.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -634.008519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.008519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.008519 (E_RNA) where: Base-Base interactions energy: -421.341 where: short stacking energy: -183.454 Base-Backbone interact. energy: -0.691 local terms energy: -211.976672 where: bonds (distance) C4'-P energy: -49.765 bonds (distance) P-C4' energy: -56.238 flat angles C4'-P-C4' energy: -55.139 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -30.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -581.031925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.031925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.031925 (E_RNA) where: Base-Base interactions energy: -366.045 where: short stacking energy: -151.562 Base-Backbone interact. energy: 2.795 local terms energy: -217.781730 where: bonds (distance) C4'-P energy: -49.414 bonds (distance) P-C4' energy: -50.216 flat angles C4'-P-C4' energy: -38.714 flat angles P-C4'-P energy: -35.045 tors. eta vs tors. theta energy: -44.393 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: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -403.772338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.772338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.772338 (E_RNA) where: Base-Base interactions energy: -238.613 where: short stacking energy: -111.218 Base-Backbone interact. energy: -1.234 local terms energy: -163.925397 where: bonds (distance) C4'-P energy: -43.448 bonds (distance) P-C4' energy: -43.906 flat angles C4'-P-C4' energy: -37.210 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -15.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -381.795163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.795163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.795163 (E_RNA) where: Base-Base interactions energy: -191.921 where: short stacking energy: -108.225 Base-Backbone interact. energy: 0.154 local terms energy: -190.027975 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -48.100 flat angles C4'-P-C4' energy: -43.900 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -22.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -371.491238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.491238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.491238 (E_RNA) where: Base-Base interactions energy: -222.144 where: short stacking energy: -112.526 Base-Backbone interact. energy: -1.327 local terms energy: -148.020677 where: bonds (distance) C4'-P energy: -40.877 bonds (distance) P-C4' energy: -52.978 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -21.153 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: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -941.108183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.108183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.108183 (E_RNA) where: Base-Base interactions energy: -651.583 where: short stacking energy: -287.022 Base-Backbone interact. energy: -0.455 local terms energy: -289.070811 where: bonds (distance) C4'-P energy: -42.392 bonds (distance) P-C4' energy: -57.812 flat angles C4'-P-C4' energy: -60.230 flat angles P-C4'-P energy: -39.964 tors. eta vs tors. theta energy: -88.673 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: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -854.698559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.698559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.698559 (E_RNA) where: Base-Base interactions energy: -603.396 where: short stacking energy: -250.496 Base-Backbone interact. energy: -0.487 local terms energy: -250.815317 where: bonds (distance) C4'-P energy: -41.183 bonds (distance) P-C4' energy: -53.896 flat angles C4'-P-C4' energy: -52.265 flat angles P-C4'-P energy: -41.578 tors. eta vs tors. theta energy: -61.894 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: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -837.827328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.827328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.827328 (E_RNA) where: Base-Base interactions energy: -581.549 where: short stacking energy: -255.817 Base-Backbone interact. energy: 1.534 local terms energy: -257.812475 where: bonds (distance) C4'-P energy: -45.237 bonds (distance) P-C4' energy: -51.579 flat angles C4'-P-C4' energy: -52.919 flat angles P-C4'-P energy: -34.411 tors. eta vs tors. theta energy: -73.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -793.268462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.268462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.268462 (E_RNA) where: Base-Base interactions energy: -552.126 where: short stacking energy: -227.132 Base-Backbone interact. energy: -0.764 local terms energy: -240.377870 where: bonds (distance) C4'-P energy: -44.283 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -55.079 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -70.337 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: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -773.802892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.802892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.802892 (E_RNA) where: Base-Base interactions energy: -553.836 where: short stacking energy: -236.787 Base-Backbone interact. energy: -1.274 local terms energy: -218.692342 where: bonds (distance) C4'-P energy: -38.555 bonds (distance) P-C4' energy: -47.846 flat angles C4'-P-C4' energy: -40.623 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: -60.315 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: 257 Temperature: 1.150000 Total energy: -634.789137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.789137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.789137 (E_RNA) where: Base-Base interactions energy: -410.263 where: short stacking energy: -182.180 Base-Backbone interact. energy: -0.559 local terms energy: -223.967297 where: bonds (distance) C4'-P energy: -54.945 bonds (distance) P-C4' energy: -46.447 flat angles C4'-P-C4' energy: -52.789 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -35.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -548.634360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.634360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.634360 (E_RNA) where: Base-Base interactions energy: -341.724 where: short stacking energy: -169.719 Base-Backbone interact. energy: -0.580 local terms energy: -206.330255 where: bonds (distance) C4'-P energy: -48.318 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -48.934 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -39.668 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: 257 Temperature: 1.250000 Total energy: -430.742592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.742592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.742592 (E_RNA) where: Base-Base interactions energy: -251.770 where: short stacking energy: -106.486 Base-Backbone interact. energy: 4.330 local terms energy: -183.302875 where: bonds (distance) C4'-P energy: -39.825 bonds (distance) P-C4' energy: -41.360 flat angles C4'-P-C4' energy: -45.197 flat angles P-C4'-P energy: -39.633 tors. eta vs tors. theta energy: -17.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -376.857637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.857637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.857637 (E_RNA) where: Base-Base interactions energy: -201.391 where: short stacking energy: -97.757 Base-Backbone interact. energy: -2.752 local terms energy: -172.714780 where: bonds (distance) C4'-P energy: -48.739 bonds (distance) P-C4' energy: -48.119 flat angles C4'-P-C4' energy: -37.822 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -7.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -366.198245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.198245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.198245 (E_RNA) where: Base-Base interactions energy: -217.360 where: short stacking energy: -99.414 Base-Backbone interact. energy: -2.141 local terms energy: -146.697157 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -38.788 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: 0.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -937.320690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.320690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.320690 (E_RNA) where: Base-Base interactions energy: -654.145 where: short stacking energy: -300.373 Base-Backbone interact. energy: 0.332 local terms energy: -283.507302 where: bonds (distance) C4'-P energy: -48.471 bonds (distance) P-C4' energy: -50.708 flat angles C4'-P-C4' energy: -55.523 flat angles P-C4'-P energy: -36.683 tors. eta vs tors. theta energy: -92.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -863.040517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.040517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.040517 (E_RNA) where: Base-Base interactions energy: -582.143 where: short stacking energy: -259.875 Base-Backbone interact. energy: -0.290 local terms energy: -280.607869 where: bonds (distance) C4'-P energy: -54.912 bonds (distance) P-C4' energy: -48.031 flat angles C4'-P-C4' energy: -59.937 flat angles P-C4'-P energy: -41.247 tors. eta vs tors. theta energy: -76.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -848.034332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.034332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.034332 (E_RNA) where: Base-Base interactions energy: -578.833 where: short stacking energy: -247.254 Base-Backbone interact. energy: -1.001 local terms energy: -268.200954 where: bonds (distance) C4'-P energy: -44.029 bonds (distance) P-C4' energy: -51.540 flat angles C4'-P-C4' energy: -58.320 flat angles P-C4'-P energy: -38.944 tors. eta vs tors. theta energy: -75.369 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: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -780.537483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.537483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.537483 (E_RNA) where: Base-Base interactions energy: -552.833 where: short stacking energy: -226.788 Base-Backbone interact. energy: -0.363 local terms energy: -227.341668 where: bonds (distance) C4'-P energy: -35.914 bonds (distance) P-C4' energy: -50.320 flat angles C4'-P-C4' energy: -53.632 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -58.522 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: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -774.919402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.919402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.919402 (E_RNA) where: Base-Base interactions energy: -537.623 where: short stacking energy: -224.262 Base-Backbone interact. energy: -0.693 local terms energy: -236.603449 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -54.639 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -35.981 tors. eta vs tors. theta energy: -64.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -608.298497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.298497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.298497 (E_RNA) where: Base-Base interactions energy: -398.601 where: short stacking energy: -176.743 Base-Backbone interact. energy: -1.681 local terms energy: -208.015923 where: bonds (distance) C4'-P energy: -41.033 bonds (distance) P-C4' energy: -48.727 flat angles C4'-P-C4' energy: -53.403 flat angles P-C4'-P energy: -29.257 tors. eta vs tors. theta energy: -35.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -536.881025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.881025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.881025 (E_RNA) where: Base-Base interactions energy: -349.375 where: short stacking energy: -164.727 Base-Backbone interact. energy: -2.012 local terms energy: -185.494736 where: bonds (distance) C4'-P energy: -45.253 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -45.752 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -27.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -366.633059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.633059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.633059 (E_RNA) where: Base-Base interactions energy: -201.486 where: short stacking energy: -118.490 Base-Backbone interact. energy: 0.658 local terms energy: -165.805066 where: bonds (distance) C4'-P energy: -50.710 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -37.009 flat angles P-C4'-P energy: -32.022 tors. eta vs tors. theta energy: -7.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -382.308944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.308944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.308944 (E_RNA) where: Base-Base interactions energy: -217.650 where: short stacking energy: -104.401 Base-Backbone interact. energy: -1.467 local terms energy: -163.191971 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -50.164 flat angles C4'-P-C4' energy: -36.976 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -10.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -365.177963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.177963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.177963 (E_RNA) where: Base-Base interactions energy: -205.957 where: short stacking energy: -97.240 Base-Backbone interact. energy: 1.473 local terms energy: -160.694180 where: bonds (distance) C4'-P energy: -50.033 bonds (distance) P-C4' energy: -40.469 flat angles C4'-P-C4' energy: -39.315 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -11.118 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: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -941.831672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.831672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.831672 (E_RNA) where: Base-Base interactions energy: -640.361 where: short stacking energy: -289.463 Base-Backbone interact. energy: -0.801 local terms energy: -300.669151 where: bonds (distance) C4'-P energy: -48.535 bonds (distance) P-C4' energy: -53.513 flat angles C4'-P-C4' energy: -62.312 flat angles P-C4'-P energy: -44.159 tors. eta vs tors. theta energy: -92.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -857.365394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.365394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.365394 (E_RNA) where: Base-Base interactions energy: -582.517 where: short stacking energy: -254.502 Base-Backbone interact. energy: -0.758 local terms energy: -274.090290 where: bonds (distance) C4'-P energy: -43.887 bonds (distance) P-C4' energy: -50.684 flat angles C4'-P-C4' energy: -56.861 flat angles P-C4'-P energy: -42.662 tors. eta vs tors. theta energy: -79.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -863.977498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.977498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.977498 (E_RNA) where: Base-Base interactions energy: -591.472 where: short stacking energy: -269.687 Base-Backbone interact. energy: -1.023 local terms energy: -271.482391 where: bonds (distance) C4'-P energy: -43.545 bonds (distance) P-C4' energy: -48.628 flat angles C4'-P-C4' energy: -60.540 flat angles P-C4'-P energy: -41.388 tors. eta vs tors. theta energy: -77.381 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: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -801.757884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.757884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.757884 (E_RNA) where: Base-Base interactions energy: -556.729 where: short stacking energy: -239.848 Base-Backbone interact. energy: -0.932 local terms energy: -244.097142 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -50.418 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -71.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -791.466266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.466266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.466266 (E_RNA) where: Base-Base interactions energy: -534.232 where: short stacking energy: -216.835 Base-Backbone interact. energy: -2.848 local terms energy: -254.385497 where: bonds (distance) C4'-P energy: -47.888 bonds (distance) P-C4' energy: -54.464 flat angles C4'-P-C4' energy: -45.776 flat angles P-C4'-P energy: -41.204 tors. eta vs tors. theta energy: -65.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -638.032855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.032855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.032855 (E_RNA) where: Base-Base interactions energy: -411.865 where: short stacking energy: -196.901 Base-Backbone interact. energy: -1.087 local terms energy: -225.081299 where: bonds (distance) C4'-P energy: -50.039 bonds (distance) P-C4' energy: -49.836 flat angles C4'-P-C4' energy: -46.971 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -46.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -536.377378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.377378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.377378 (E_RNA) where: Base-Base interactions energy: -349.764 where: short stacking energy: -164.606 Base-Backbone interact. energy: -1.397 local terms energy: -185.215814 where: bonds (distance) C4'-P energy: -37.258 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -43.477 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -41.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -446.683958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.683958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.683958 (E_RNA) where: Base-Base interactions energy: -278.931 where: short stacking energy: -140.189 Base-Backbone interact. energy: -0.034 local terms energy: -167.718728 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -47.026 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -16.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -385.567735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.567735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.567735 (E_RNA) where: Base-Base interactions energy: -221.624 where: short stacking energy: -113.632 Base-Backbone interact. energy: 0.496 local terms energy: -164.439831 where: bonds (distance) C4'-P energy: -42.704 bonds (distance) P-C4' energy: -47.211 flat angles C4'-P-C4' energy: -41.562 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -11.915 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: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -306.762293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.762293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.762293 (E_RNA) where: Base-Base interactions energy: -177.400 where: short stacking energy: -110.958 Base-Backbone interact. energy: 1.895 local terms energy: -131.257660 where: bonds (distance) C4'-P energy: -36.305 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -1.213 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: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -939.921377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.921377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.921377 (E_RNA) where: Base-Base interactions energy: -648.769 where: short stacking energy: -298.799 Base-Backbone interact. energy: -0.453 local terms energy: -290.699818 where: bonds (distance) C4'-P energy: -53.464 bonds (distance) P-C4' energy: -47.380 flat angles C4'-P-C4' energy: -56.252 flat angles P-C4'-P energy: -44.392 tors. eta vs tors. theta energy: -89.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -885.906077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.906077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.906077 (E_RNA) where: Base-Base interactions energy: -622.049 where: short stacking energy: -263.999 Base-Backbone interact. energy: -1.376 local terms energy: -262.480979 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -50.157 flat angles C4'-P-C4' energy: -60.381 flat angles P-C4'-P energy: -39.349 tors. eta vs tors. theta energy: -70.488 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: 260 Temperature: 1.000000 Total energy: -838.862220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.862220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.862220 (E_RNA) where: Base-Base interactions energy: -574.713 where: short stacking energy: -248.321 Base-Backbone interact. energy: -0.231 local terms energy: -263.917858 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -50.315 flat angles C4'-P-C4' energy: -54.235 flat angles P-C4'-P energy: -36.533 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: 4, replica: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -796.335264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.335264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.335264 (E_RNA) where: Base-Base interactions energy: -557.256 where: short stacking energy: -242.791 Base-Backbone interact. energy: 2.592 local terms energy: -241.672130 where: bonds (distance) C4'-P energy: -41.848 bonds (distance) P-C4' energy: -48.843 flat angles C4'-P-C4' energy: -50.833 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -66.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -801.998480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.998480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.998480 (E_RNA) where: Base-Base interactions energy: -534.859 where: short stacking energy: -230.783 Base-Backbone interact. energy: -1.941 local terms energy: -265.198793 where: bonds (distance) C4'-P energy: -49.732 bonds (distance) P-C4' energy: -56.365 flat angles C4'-P-C4' energy: -52.930 flat angles P-C4'-P energy: -46.711 tors. eta vs tors. theta energy: -59.460 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: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -631.685346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.685346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.685346 (E_RNA) where: Base-Base interactions energy: -408.371 where: short stacking energy: -174.523 Base-Backbone interact. energy: -2.473 local terms energy: -220.840543 where: bonds (distance) C4'-P energy: -41.992 bonds (distance) P-C4' energy: -49.765 flat angles C4'-P-C4' energy: -55.812 flat angles P-C4'-P energy: -36.813 tors. eta vs tors. theta energy: -36.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -488.069120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.069120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.069120 (E_RNA) where: Base-Base interactions energy: -296.173 where: short stacking energy: -150.147 Base-Backbone interact. energy: -1.641 local terms energy: -190.255628 where: bonds (distance) C4'-P energy: -43.288 bonds (distance) P-C4' energy: -52.570 flat angles C4'-P-C4' energy: -43.614 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -32.775 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: 260 Temperature: 1.250000 Total energy: -425.476417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.476417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.476417 (E_RNA) where: Base-Base interactions energy: -248.091 where: short stacking energy: -129.860 Base-Backbone interact. energy: -0.441 local terms energy: -176.945161 where: bonds (distance) C4'-P energy: -39.778 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -52.393 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -20.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -343.789782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.789782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.789782 (E_RNA) where: Base-Base interactions energy: -178.036 where: short stacking energy: -98.192 Base-Backbone interact. energy: 0.614 local terms energy: -166.367547 where: bonds (distance) C4'-P energy: -50.653 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -40.172 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -2.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -291.344136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.344136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.344136 (E_RNA) where: Base-Base interactions energy: -155.578 where: short stacking energy: -93.433 Base-Backbone interact. energy: 3.586 local terms energy: -139.352176 where: bonds (distance) C4'-P energy: -37.270 bonds (distance) P-C4' energy: -48.097 flat angles C4'-P-C4' energy: -38.961 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: 0.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -936.757320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.757320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.757320 (E_RNA) where: Base-Base interactions energy: -633.776 where: short stacking energy: -290.509 Base-Backbone interact. energy: -0.587 local terms energy: -302.394955 where: bonds (distance) C4'-P energy: -44.117 bonds (distance) P-C4' energy: -58.043 flat angles C4'-P-C4' energy: -59.895 flat angles P-C4'-P energy: -46.554 tors. eta vs tors. theta energy: -93.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -882.037326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.037326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.037326 (E_RNA) where: Base-Base interactions energy: -612.531 where: short stacking energy: -261.561 Base-Backbone interact. energy: -0.501 local terms energy: -269.005725 where: bonds (distance) C4'-P energy: -39.018 bonds (distance) P-C4' energy: -57.411 flat angles C4'-P-C4' energy: -59.871 flat angles P-C4'-P energy: -37.600 tors. eta vs tors. theta energy: -75.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -854.511554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.511554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.511554 (E_RNA) where: Base-Base interactions energy: -599.501 where: short stacking energy: -265.261 Base-Backbone interact. energy: -0.398 local terms energy: -254.612640 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -53.056 flat angles C4'-P-C4' energy: -53.747 flat angles P-C4'-P energy: -36.881 tors. eta vs tors. theta energy: -70.782 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: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -844.846342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.846342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.846342 (E_RNA) where: Base-Base interactions energy: -581.945 where: short stacking energy: -264.214 Base-Backbone interact. energy: -0.281 local terms energy: -262.620137 where: bonds (distance) C4'-P energy: -43.265 bonds (distance) P-C4' energy: -50.395 flat angles C4'-P-C4' energy: -57.996 flat angles P-C4'-P energy: -35.705 tors. eta vs tors. theta energy: -75.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -779.342469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.342469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.342469 (E_RNA) where: Base-Base interactions energy: -520.244 where: short stacking energy: -228.123 Base-Backbone interact. energy: -2.008 local terms energy: -257.090095 where: bonds (distance) C4'-P energy: -53.913 bonds (distance) P-C4' energy: -49.343 flat angles C4'-P-C4' energy: -52.612 flat angles P-C4'-P energy: -34.040 tors. eta vs tors. theta energy: -67.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -592.451438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.451438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.451438 (E_RNA) where: Base-Base interactions energy: -400.723 where: short stacking energy: -178.430 Base-Backbone interact. energy: -1.351 local terms energy: -190.377167 where: bonds (distance) C4'-P energy: -48.684 bonds (distance) P-C4' energy: -37.459 flat angles C4'-P-C4' energy: -37.450 flat angles P-C4'-P energy: -28.520 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: 7, replica: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -506.975570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.975570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.975570 (E_RNA) where: Base-Base interactions energy: -324.232 where: short stacking energy: -142.776 Base-Backbone interact. energy: -1.006 local terms energy: -181.737543 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -48.419 flat angles C4'-P-C4' energy: -47.203 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -17.843 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: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -451.902300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.902300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.902300 (E_RNA) where: Base-Base interactions energy: -265.763 where: short stacking energy: -126.759 Base-Backbone interact. energy: -0.098 local terms energy: -186.041674 where: bonds (distance) C4'-P energy: -52.143 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -49.627 flat angles P-C4'-P energy: -20.830 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: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -380.358603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.358603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.358603 (E_RNA) where: Base-Base interactions energy: -210.980 where: short stacking energy: -117.293 Base-Backbone interact. energy: 0.569 local terms energy: -169.947537 where: bonds (distance) C4'-P energy: -38.584 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -38.592 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -24.348 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: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -313.377749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.377749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.377749 (E_RNA) where: Base-Base interactions energy: -139.213 where: short stacking energy: -99.842 Base-Backbone interact. energy: -0.020 local terms energy: -174.144431 where: bonds (distance) C4'-P energy: -44.525 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -37.602 flat angles P-C4'-P energy: -33.941 tors. eta vs tors. theta energy: -12.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -941.932526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.932526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.932526 (E_RNA) where: Base-Base interactions energy: -654.755 where: short stacking energy: -292.540 Base-Backbone interact. energy: -0.047 local terms energy: -287.130417 where: bonds (distance) C4'-P energy: -48.881 bonds (distance) P-C4' energy: -45.934 flat angles C4'-P-C4' energy: -59.889 flat angles P-C4'-P energy: -37.727 tors. eta vs tors. theta energy: -94.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -882.428997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.428997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.428997 (E_RNA) where: Base-Base interactions energy: -598.183 where: short stacking energy: -277.278 Base-Backbone interact. energy: -1.862 local terms energy: -282.383766 where: bonds (distance) C4'-P energy: -53.315 bonds (distance) P-C4' energy: -46.091 flat angles C4'-P-C4' energy: -57.603 flat angles P-C4'-P energy: -41.503 tors. eta vs tors. theta energy: -83.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -854.357277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.357277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.357277 (E_RNA) where: Base-Base interactions energy: -590.342 where: short stacking energy: -259.660 Base-Backbone interact. energy: -1.723 local terms energy: -262.292091 where: bonds (distance) C4'-P energy: -49.749 bonds (distance) P-C4' energy: -45.281 flat angles C4'-P-C4' energy: -57.505 flat angles P-C4'-P energy: -37.410 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: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -819.014922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.014922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.014922 (E_RNA) where: Base-Base interactions energy: -566.212 where: short stacking energy: -240.307 Base-Backbone interact. energy: -0.477 local terms energy: -252.326118 where: bonds (distance) C4'-P energy: -51.118 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -53.540 flat angles P-C4'-P energy: -35.028 tors. eta vs tors. theta energy: -65.425 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: 5, replica: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -801.618886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.618886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.618886 (E_RNA) where: Base-Base interactions energy: -548.399 where: short stacking energy: -229.766 Base-Backbone interact. energy: -0.772 local terms energy: -252.447837 where: bonds (distance) C4'-P energy: -46.743 bonds (distance) P-C4' energy: -55.075 flat angles C4'-P-C4' energy: -56.396 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -67.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -655.961389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.961389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.961389 (E_RNA) where: Base-Base interactions energy: -422.304 where: short stacking energy: -198.965 Base-Backbone interact. energy: -1.075 local terms energy: -232.582039 where: bonds (distance) C4'-P energy: -47.566 bonds (distance) P-C4' energy: -56.313 flat angles C4'-P-C4' energy: -49.565 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -52.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -474.300526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.300526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.300526 (E_RNA) where: Base-Base interactions energy: -292.485 where: short stacking energy: -168.307 Base-Backbone interact. energy: -0.760 local terms energy: -181.055386 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -46.098 flat angles C4'-P-C4' energy: -46.106 flat angles P-C4'-P energy: -37.582 tors. eta vs tors. theta energy: -28.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -491.110638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.110638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.110638 (E_RNA) where: Base-Base interactions energy: -308.556 where: short stacking energy: -140.377 Base-Backbone interact. energy: 1.510 local terms energy: -184.064749 where: bonds (distance) C4'-P energy: -46.449 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -36.888 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -27.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -377.555047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.555047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.555047 (E_RNA) where: Base-Base interactions energy: -206.839 where: short stacking energy: -105.492 Base-Backbone interact. energy: -1.182 local terms energy: -169.534211 where: bonds (distance) C4'-P energy: -51.416 bonds (distance) P-C4' energy: -36.950 flat angles C4'-P-C4' energy: -38.495 flat angles P-C4'-P energy: -26.370 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: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -253.272050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.272050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.272050 (E_RNA) where: Base-Base interactions energy: -106.669 where: short stacking energy: -68.021 Base-Backbone interact. energy: -1.501 local terms energy: -145.102267 where: bonds (distance) C4'-P energy: -44.583 bonds (distance) P-C4' energy: -52.592 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: 2.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -943.319634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.319634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.319634 (E_RNA) where: Base-Base interactions energy: -628.405 where: short stacking energy: -293.959 Base-Backbone interact. energy: -0.334 local terms energy: -314.580791 where: bonds (distance) C4'-P energy: -57.190 bonds (distance) P-C4' energy: -59.910 flat angles C4'-P-C4' energy: -64.246 flat angles P-C4'-P energy: -38.746 tors. eta vs tors. theta energy: -94.489 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: 2, replica: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -876.579905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.579905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.579905 (E_RNA) where: Base-Base interactions energy: -603.307 where: short stacking energy: -270.889 Base-Backbone interact. energy: -1.367 local terms energy: -271.906212 where: bonds (distance) C4'-P energy: -45.693 bonds (distance) P-C4' energy: -50.261 flat angles C4'-P-C4' energy: -56.625 flat angles P-C4'-P energy: -38.255 tors. eta vs tors. theta energy: -81.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -849.413389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.413389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.413389 (E_RNA) where: Base-Base interactions energy: -585.922 where: short stacking energy: -268.286 Base-Backbone interact. energy: -0.404 local terms energy: -263.087688 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -50.137 flat angles C4'-P-C4' energy: -50.544 flat angles P-C4'-P energy: -40.621 tors. eta vs tors. theta energy: -74.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -812.535645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.535645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.535645 (E_RNA) where: Base-Base interactions energy: -566.128 where: short stacking energy: -229.233 Base-Backbone interact. energy: -1.088 local terms energy: -245.319661 where: bonds (distance) C4'-P energy: -54.643 bonds (distance) P-C4' energy: -49.172 flat angles C4'-P-C4' energy: -50.424 flat angles P-C4'-P energy: -31.507 tors. eta vs tors. theta energy: -59.574 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: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -777.598917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.598917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.598917 (E_RNA) where: Base-Base interactions energy: -527.400 where: short stacking energy: -231.838 Base-Backbone interact. energy: -2.711 local terms energy: -247.488296 where: bonds (distance) C4'-P energy: -34.079 bonds (distance) P-C4' energy: -53.178 flat angles C4'-P-C4' energy: -52.673 flat angles P-C4'-P energy: -42.756 tors. eta vs tors. theta energy: -64.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -657.508677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.508677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.508677 (E_RNA) where: Base-Base interactions energy: -426.126 where: short stacking energy: -201.636 Base-Backbone interact. energy: 0.183 local terms energy: -231.565679 where: bonds (distance) C4'-P energy: -51.051 bonds (distance) P-C4' energy: -45.738 flat angles C4'-P-C4' energy: -50.382 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -457.069128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.069128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.069128 (E_RNA) where: Base-Base interactions energy: -277.264 where: short stacking energy: -139.440 Base-Backbone interact. energy: -0.825 local terms energy: -178.980250 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -42.935 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -27.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -473.234098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.234098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.234098 (E_RNA) where: Base-Base interactions energy: -297.695 where: short stacking energy: -129.896 Base-Backbone interact. energy: -1.006 local terms energy: -174.533527 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -44.822 flat angles C4'-P-C4' energy: -45.013 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -22.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -350.611924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.611924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.611924 (E_RNA) where: Base-Base interactions energy: -185.583 where: short stacking energy: -113.720 Base-Backbone interact. energy: 2.042 local terms energy: -167.071092 where: bonds (distance) C4'-P energy: -42.237 bonds (distance) P-C4' energy: -52.269 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -31.355 tors. eta vs tors. theta energy: -5.874 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: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -246.704758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.704758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.704758 (E_RNA) where: Base-Base interactions energy: -88.180 where: short stacking energy: -63.854 Base-Backbone interact. energy: 4.226 local terms energy: -162.751407 where: bonds (distance) C4'-P energy: -49.117 bonds (distance) P-C4' energy: -51.312 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -5.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -936.394380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.394380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.394380 (E_RNA) where: Base-Base interactions energy: -650.448 where: short stacking energy: -298.451 Base-Backbone interact. energy: -0.001 local terms energy: -285.945466 where: bonds (distance) C4'-P energy: -45.180 bonds (distance) P-C4' energy: -50.124 flat angles C4'-P-C4' energy: -58.697 flat angles P-C4'-P energy: -38.813 tors. eta vs tors. theta energy: -93.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -900.852138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.852138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.852138 (E_RNA) where: Base-Base interactions energy: -621.740 where: short stacking energy: -264.415 Base-Backbone interact. energy: -2.138 local terms energy: -276.974351 where: bonds (distance) C4'-P energy: -53.246 bonds (distance) P-C4' energy: -49.840 flat angles C4'-P-C4' energy: -57.536 flat angles P-C4'-P energy: -40.191 tors. eta vs tors. theta energy: -76.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -862.083574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.083574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.083574 (E_RNA) where: Base-Base interactions energy: -592.055 where: short stacking energy: -255.903 Base-Backbone interact. energy: -0.793 local terms energy: -269.235677 where: bonds (distance) C4'-P energy: -47.341 bonds (distance) P-C4' energy: -56.969 flat angles C4'-P-C4' energy: -52.390 flat angles P-C4'-P energy: -38.703 tors. eta vs tors. theta energy: -73.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -817.752315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.752315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.752315 (E_RNA) where: Base-Base interactions energy: -569.871 where: short stacking energy: -252.262 Base-Backbone interact. energy: -0.971 local terms energy: -246.910099 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -42.974 flat angles C4'-P-C4' energy: -51.547 flat angles P-C4'-P energy: -41.932 tors. eta vs tors. theta energy: -69.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -786.501703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.501703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.501703 (E_RNA) where: Base-Base interactions energy: -537.471 where: short stacking energy: -230.030 Base-Backbone interact. energy: -1.330 local terms energy: -247.700856 where: bonds (distance) C4'-P energy: -49.978 bonds (distance) P-C4' energy: -50.026 flat angles C4'-P-C4' energy: -48.238 flat angles P-C4'-P energy: -38.384 tors. eta vs tors. theta energy: -61.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -676.783851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.783851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.783851 (E_RNA) where: Base-Base interactions energy: -453.853 where: short stacking energy: -197.590 Base-Backbone interact. energy: -1.382 local terms energy: -221.549649 where: bonds (distance) C4'-P energy: -41.001 bonds (distance) P-C4' energy: -52.758 flat angles C4'-P-C4' energy: -44.304 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -54.416 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: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -504.653600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.653600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.653600 (E_RNA) where: Base-Base interactions energy: -325.901 where: short stacking energy: -151.944 Base-Backbone interact. energy: 3.658 local terms energy: -182.410716 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -39.129 flat angles C4'-P-C4' energy: -48.929 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -24.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -492.874920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.874920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.874920 (E_RNA) where: Base-Base interactions energy: -318.301 where: short stacking energy: -147.332 Base-Backbone interact. energy: -0.244 local terms energy: -174.329291 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -45.882 flat angles C4'-P-C4' energy: -45.919 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -17.507 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: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -357.587986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.587986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.587986 (E_RNA) where: Base-Base interactions energy: -182.431 where: short stacking energy: -111.694 Base-Backbone interact. energy: 2.662 local terms energy: -177.818978 where: bonds (distance) C4'-P energy: -38.547 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -52.126 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -10.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -251.133799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.133799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.133799 (E_RNA) where: Base-Base interactions energy: -123.200 where: short stacking energy: -65.073 Base-Backbone interact. energy: -0.812 local terms energy: -127.121787 where: bonds (distance) C4'-P energy: -40.901 bonds (distance) P-C4' energy: -47.583 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -16.280 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: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -958.286366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.286366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.286366 (E_RNA) where: Base-Base interactions energy: -654.795 where: short stacking energy: -302.359 Base-Backbone interact. energy: -2.803 local terms energy: -300.688235 where: bonds (distance) C4'-P energy: -54.333 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -62.833 flat angles P-C4'-P energy: -45.705 tors. eta vs tors. theta energy: -93.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -882.179362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.179362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.179362 (E_RNA) where: Base-Base interactions energy: -614.236 where: short stacking energy: -253.112 Base-Backbone interact. energy: 0.224 local terms energy: -268.167920 where: bonds (distance) C4'-P energy: -43.863 bonds (distance) P-C4' energy: -49.747 flat angles C4'-P-C4' energy: -57.899 flat angles P-C4'-P energy: -43.960 tors. eta vs tors. theta energy: -72.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -839.820743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.820743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.820743 (E_RNA) where: Base-Base interactions energy: -569.827 where: short stacking energy: -244.810 Base-Backbone interact. energy: 0.315 local terms energy: -270.308930 where: bonds (distance) C4'-P energy: -48.316 bonds (distance) P-C4' energy: -51.995 flat angles C4'-P-C4' energy: -55.543 flat angles P-C4'-P energy: -38.089 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: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -817.002024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.002024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.002024 (E_RNA) where: Base-Base interactions energy: -570.133 where: short stacking energy: -242.743 Base-Backbone interact. energy: 0.701 local terms energy: -247.569205 where: bonds (distance) C4'-P energy: -40.076 bonds (distance) P-C4' energy: -48.761 flat angles C4'-P-C4' energy: -49.758 flat angles P-C4'-P energy: -38.346 tors. eta vs tors. theta energy: -70.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -814.621554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.621554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.621554 (E_RNA) where: Base-Base interactions energy: -573.761 where: short stacking energy: -248.891 Base-Backbone interact. energy: 2.587 local terms energy: -243.447362 where: bonds (distance) C4'-P energy: -37.071 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -55.350 flat angles P-C4'-P energy: -36.389 tors. eta vs tors. theta energy: -70.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -635.660254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.660254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.660254 (E_RNA) where: Base-Base interactions energy: -428.932 where: short stacking energy: -200.763 Base-Backbone interact. energy: 1.189 local terms energy: -207.917938 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -45.040 flat angles C4'-P-C4' energy: -54.055 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -43.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -519.386006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.386006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.386006 (E_RNA) where: Base-Base interactions energy: -333.217 where: short stacking energy: -133.897 Base-Backbone interact. energy: 0.489 local terms energy: -186.657636 where: bonds (distance) C4'-P energy: -50.467 bonds (distance) P-C4' energy: -51.154 flat angles C4'-P-C4' energy: -45.498 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -17.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -505.287985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.287985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.287985 (E_RNA) where: Base-Base interactions energy: -332.558 where: short stacking energy: -145.034 Base-Backbone interact. energy: -2.584 local terms energy: -170.146057 where: bonds (distance) C4'-P energy: -39.377 bonds (distance) P-C4' energy: -45.104 flat angles C4'-P-C4' energy: -40.057 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -20.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -395.475913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.475913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.475913 (E_RNA) where: Base-Base interactions energy: -240.627 where: short stacking energy: -108.581 Base-Backbone interact. energy: -1.245 local terms energy: -153.603964 where: bonds (distance) C4'-P energy: -40.508 bonds (distance) P-C4' energy: -35.875 flat angles C4'-P-C4' energy: -38.377 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -15.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -241.427555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.427555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.427555 (E_RNA) where: Base-Base interactions energy: -96.329 where: short stacking energy: -78.915 Base-Backbone interact. energy: -1.615 local terms energy: -143.483730 where: bonds (distance) C4'-P energy: -41.452 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -5.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -935.950421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.950421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.950421 (E_RNA) where: Base-Base interactions energy: -637.631 where: short stacking energy: -284.334 Base-Backbone interact. energy: -0.085 local terms energy: -298.234376 where: bonds (distance) C4'-P energy: -55.985 bonds (distance) P-C4' energy: -49.277 flat angles C4'-P-C4' energy: -56.646 flat angles P-C4'-P energy: -41.844 tors. eta vs tors. theta energy: -94.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -886.644556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.644556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.644556 (E_RNA) where: Base-Base interactions energy: -612.986 where: short stacking energy: -263.170 Base-Backbone interact. energy: 1.323 local terms energy: -274.981385 where: bonds (distance) C4'-P energy: -54.849 bonds (distance) P-C4' energy: -50.119 flat angles C4'-P-C4' energy: -58.132 flat angles P-C4'-P energy: -37.489 tors. eta vs tors. theta energy: -74.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -843.093376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.093376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.093376 (E_RNA) where: Base-Base interactions energy: -576.282 where: short stacking energy: -242.745 Base-Backbone interact. energy: -0.940 local terms energy: -265.871307 where: bonds (distance) C4'-P energy: -45.461 bonds (distance) P-C4' energy: -54.488 flat angles C4'-P-C4' energy: -59.879 flat angles P-C4'-P energy: -34.931 tors. eta vs tors. theta energy: -71.113 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: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -814.964294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.964294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.964294 (E_RNA) where: Base-Base interactions energy: -554.820 where: short stacking energy: -249.686 Base-Backbone interact. energy: -0.200 local terms energy: -259.944862 where: bonds (distance) C4'-P energy: -46.043 bonds (distance) P-C4' energy: -50.707 flat angles C4'-P-C4' energy: -52.007 flat angles P-C4'-P energy: -34.554 tors. eta vs tors. theta energy: -76.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -790.559558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.559558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.559558 (E_RNA) where: Base-Base interactions energy: -544.987 where: short stacking energy: -231.968 Base-Backbone interact. energy: -2.772 local terms energy: -242.799911 where: bonds (distance) C4'-P energy: -39.090 bonds (distance) P-C4' energy: -51.345 flat angles C4'-P-C4' energy: -53.695 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -59.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -621.981566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.981566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.981566 (E_RNA) where: Base-Base interactions energy: -416.803 where: short stacking energy: -187.044 Base-Backbone interact. energy: 0.346 local terms energy: -205.525258 where: bonds (distance) C4'-P energy: -47.424 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -43.446 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -42.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -576.268155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.268155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.268155 (E_RNA) where: Base-Base interactions energy: -362.762 where: short stacking energy: -175.380 Base-Backbone interact. energy: -1.335 local terms energy: -212.170895 where: bonds (distance) C4'-P energy: -48.364 bonds (distance) P-C4' energy: -40.328 flat angles C4'-P-C4' energy: -45.084 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -507.061228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.061228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.061228 (E_RNA) where: Base-Base interactions energy: -342.855 where: short stacking energy: -158.987 Base-Backbone interact. energy: 0.516 local terms energy: -164.722060 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -42.392 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -34.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -367.087861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.087861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.087861 (E_RNA) where: Base-Base interactions energy: -207.858 where: short stacking energy: -108.541 Base-Backbone interact. energy: -0.995 local terms energy: -158.235242 where: bonds (distance) C4'-P energy: -34.077 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -46.045 flat angles P-C4'-P energy: -32.349 tors. eta vs tors. theta energy: -4.288 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: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -220.299625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.299625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.299625 (E_RNA) where: Base-Base interactions energy: -79.720 where: short stacking energy: -81.406 Base-Backbone interact. energy: -1.625 local terms energy: -138.954606 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -47.168 flat angles C4'-P-C4' energy: -42.678 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: 10.970 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: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -949.367201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.367201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.367201 (E_RNA) where: Base-Base interactions energy: -649.489 where: short stacking energy: -283.947 Base-Backbone interact. energy: -1.625 local terms energy: -298.253533 where: bonds (distance) C4'-P energy: -50.251 bonds (distance) P-C4' energy: -54.547 flat angles C4'-P-C4' energy: -57.744 flat angles P-C4'-P energy: -45.512 tors. eta vs tors. theta energy: -90.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -883.438711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.438711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.438711 (E_RNA) where: Base-Base interactions energy: -613.854 where: short stacking energy: -258.004 Base-Backbone interact. energy: 0.721 local terms energy: -270.305774 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -53.065 flat angles C4'-P-C4' energy: -57.903 flat angles P-C4'-P energy: -40.539 tors. eta vs tors. theta energy: -77.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -823.195225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.195225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.195225 (E_RNA) where: Base-Base interactions energy: -553.682 where: short stacking energy: -238.318 Base-Backbone interact. energy: -1.553 local terms energy: -267.960408 where: bonds (distance) C4'-P energy: -51.833 bonds (distance) P-C4' energy: -53.650 flat angles C4'-P-C4' energy: -49.219 flat angles P-C4'-P energy: -40.630 tors. eta vs tors. theta energy: -72.629 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: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -800.254952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.254952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.254952 (E_RNA) where: Base-Base interactions energy: -545.507 where: short stacking energy: -229.943 Base-Backbone interact. energy: 0.017 local terms energy: -254.765426 where: bonds (distance) C4'-P energy: -50.278 bonds (distance) P-C4' energy: -56.376 flat angles C4'-P-C4' energy: -53.211 flat angles P-C4'-P energy: -37.235 tors. eta vs tors. theta energy: -57.665 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: 5, replica: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -785.782863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.782863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.782863 (E_RNA) where: Base-Base interactions energy: -541.809 where: short stacking energy: -240.881 Base-Backbone interact. energy: -0.276 local terms energy: -243.697538 where: bonds (distance) C4'-P energy: -48.047 bonds (distance) P-C4' energy: -50.384 flat angles C4'-P-C4' energy: -49.264 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -69.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -638.194861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.194861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.194861 (E_RNA) where: Base-Base interactions energy: -425.636 where: short stacking energy: -188.003 Base-Backbone interact. energy: -0.671 local terms energy: -211.888513 where: bonds (distance) C4'-P energy: -43.958 bonds (distance) P-C4' energy: -49.816 flat angles C4'-P-C4' energy: -51.449 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -44.725 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: 267 Temperature: 1.200000 Total energy: -584.128586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.128586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.128586 (E_RNA) where: Base-Base interactions energy: -371.195 where: short stacking energy: -154.718 Base-Backbone interact. energy: 0.218 local terms energy: -213.151798 where: bonds (distance) C4'-P energy: -48.922 bonds (distance) P-C4' energy: -48.940 flat angles C4'-P-C4' energy: -48.960 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -42.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -491.094278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.094278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.094278 (E_RNA) where: Base-Base interactions energy: -302.079 where: short stacking energy: -168.502 Base-Backbone interact. energy: -0.465 local terms energy: -188.549695 where: bonds (distance) C4'-P energy: -40.169 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -45.403 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -30.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -338.578088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.578088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.578088 (E_RNA) where: Base-Base interactions energy: -178.095 where: short stacking energy: -108.003 Base-Backbone interact. energy: 0.588 local terms energy: -161.071907 where: bonds (distance) C4'-P energy: -42.477 bonds (distance) P-C4' energy: -43.426 flat angles C4'-P-C4' energy: -40.397 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -8.605 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: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -225.722295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.722295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.722295 (E_RNA) where: Base-Base interactions energy: -89.156 where: short stacking energy: -74.754 Base-Backbone interact. energy: 3.288 local terms energy: -139.853851 where: bonds (distance) C4'-P energy: -43.324 bonds (distance) P-C4' energy: -37.337 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -4.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -934.157096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.157096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.157096 (E_RNA) where: Base-Base interactions energy: -640.723 where: short stacking energy: -291.928 Base-Backbone interact. energy: 0.290 local terms energy: -293.724080 where: bonds (distance) C4'-P energy: -53.552 bonds (distance) P-C4' energy: -55.421 flat angles C4'-P-C4' energy: -59.576 flat angles P-C4'-P energy: -35.712 tors. eta vs tors. theta energy: -89.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -894.008218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.008218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.008218 (E_RNA) where: Base-Base interactions energy: -624.883 where: short stacking energy: -261.850 Base-Backbone interact. energy: -2.432 local terms energy: -266.692774 where: bonds (distance) C4'-P energy: -48.442 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -61.606 flat angles P-C4'-P energy: -37.478 tors. eta vs tors. theta energy: -73.672 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: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -845.364225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.364225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.364225 (E_RNA) where: Base-Base interactions energy: -587.425 where: short stacking energy: -257.267 Base-Backbone interact. energy: -0.315 local terms energy: -257.623973 where: bonds (distance) C4'-P energy: -51.854 bonds (distance) P-C4' energy: -45.965 flat angles C4'-P-C4' energy: -49.951 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -77.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -812.126010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.126010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.126010 (E_RNA) where: Base-Base interactions energy: -560.101 where: short stacking energy: -242.677 Base-Backbone interact. energy: -1.995 local terms energy: -250.030217 where: bonds (distance) C4'-P energy: -39.553 bonds (distance) P-C4' energy: -37.508 flat angles C4'-P-C4' energy: -55.349 flat angles P-C4'-P energy: -48.076 tors. eta vs tors. theta energy: -69.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -783.089757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.089757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.089757 (E_RNA) where: Base-Base interactions energy: -521.227 where: short stacking energy: -228.114 Base-Backbone interact. energy: 0.695 local terms energy: -262.557058 where: bonds (distance) C4'-P energy: -49.635 bonds (distance) P-C4' energy: -43.409 flat angles C4'-P-C4' energy: -54.882 flat angles P-C4'-P energy: -40.990 tors. eta vs tors. theta energy: -73.642 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: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -627.483973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.483973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.483973 (E_RNA) where: Base-Base interactions energy: -426.971 where: short stacking energy: -187.034 Base-Backbone interact. energy: -1.180 local terms energy: -199.333216 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -48.053 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -45.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -619.605501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.605501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.605501 (E_RNA) where: Base-Base interactions energy: -398.906 where: short stacking energy: -204.012 Base-Backbone interact. energy: 0.598 local terms energy: -221.296814 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -50.468 flat angles C4'-P-C4' energy: -46.006 flat angles P-C4'-P energy: -41.889 tors. eta vs tors. theta energy: -38.410 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: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -480.304699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.304699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.304699 (E_RNA) where: Base-Base interactions energy: -300.543 where: short stacking energy: -154.432 Base-Backbone interact. energy: -0.780 local terms energy: -178.981743 where: bonds (distance) C4'-P energy: -34.804 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -44.647 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -26.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -375.032675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.032675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.032675 (E_RNA) where: Base-Base interactions energy: -206.430 where: short stacking energy: -111.221 Base-Backbone interact. energy: 1.947 local terms energy: -170.550059 where: bonds (distance) C4'-P energy: -51.560 bonds (distance) P-C4' energy: -40.310 flat angles C4'-P-C4' energy: -45.301 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -9.507 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: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -232.572506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.572506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.572506 (E_RNA) where: Base-Base interactions energy: -91.371 where: short stacking energy: -86.179 Base-Backbone interact. energy: -0.724 local terms energy: -140.477256 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -45.438 flat angles C4'-P-C4' energy: -48.943 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: -5.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -927.285806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.285806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.285806 (E_RNA) where: Base-Base interactions energy: -631.713 where: short stacking energy: -287.938 Base-Backbone interact. energy: -0.004 local terms energy: -295.568696 where: bonds (distance) C4'-P energy: -51.827 bonds (distance) P-C4' energy: -52.676 flat angles C4'-P-C4' energy: -59.193 flat angles P-C4'-P energy: -43.115 tors. eta vs tors. theta energy: -88.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -870.215935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.215935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.215935 (E_RNA) where: Base-Base interactions energy: -596.503 where: short stacking energy: -258.873 Base-Backbone interact. energy: -0.097 local terms energy: -273.615963 where: bonds (distance) C4'-P energy: -55.513 bonds (distance) P-C4' energy: -50.643 flat angles C4'-P-C4' energy: -60.521 flat angles P-C4'-P energy: -35.887 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: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -861.580399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.580399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.580399 (E_RNA) where: Base-Base interactions energy: -597.570 where: short stacking energy: -261.256 Base-Backbone interact. energy: -1.577 local terms energy: -262.432692 where: bonds (distance) C4'-P energy: -40.132 bonds (distance) P-C4' energy: -43.561 flat angles C4'-P-C4' energy: -57.405 flat angles P-C4'-P energy: -42.321 tors. eta vs tors. theta energy: -79.014 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: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -814.358208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.358208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.358208 (E_RNA) where: Base-Base interactions energy: -560.926 where: short stacking energy: -243.284 Base-Backbone interact. energy: -0.667 local terms energy: -252.764384 where: bonds (distance) C4'-P energy: -44.537 bonds (distance) P-C4' energy: -47.648 flat angles C4'-P-C4' energy: -55.628 flat angles P-C4'-P energy: -32.939 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: 5, replica: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -795.616845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.616845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.616845 (E_RNA) where: Base-Base interactions energy: -546.320 where: short stacking energy: -231.739 Base-Backbone interact. energy: 0.005 local terms energy: -249.302264 where: bonds (distance) C4'-P energy: -40.795 bonds (distance) P-C4' energy: -53.436 flat angles C4'-P-C4' energy: -54.109 flat angles P-C4'-P energy: -38.308 tors. eta vs tors. theta energy: -62.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -664.588763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.588763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.588763 (E_RNA) where: Base-Base interactions energy: -437.984 where: short stacking energy: -207.708 Base-Backbone interact. energy: 2.978 local terms energy: -229.582046 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -54.465 flat angles C4'-P-C4' energy: -48.376 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -54.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -592.167541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.167541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.167541 (E_RNA) where: Base-Base interactions energy: -382.195 where: short stacking energy: -169.109 Base-Backbone interact. energy: -0.314 local terms energy: -209.658280 where: bonds (distance) C4'-P energy: -48.305 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -41.954 flat angles P-C4'-P energy: -35.523 tors. eta vs tors. theta energy: -40.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -453.234366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.234366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.234366 (E_RNA) where: Base-Base interactions energy: -281.159 where: short stacking energy: -129.895 Base-Backbone interact. energy: -1.144 local terms energy: -170.931191 where: bonds (distance) C4'-P energy: -40.136 bonds (distance) P-C4' energy: -46.638 flat angles C4'-P-C4' energy: -39.973 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -23.085 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: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -367.548771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.548771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.548771 (E_RNA) where: Base-Base interactions energy: -199.978 where: short stacking energy: -109.498 Base-Backbone interact. energy: -1.645 local terms energy: -165.925340 where: bonds (distance) C4'-P energy: -49.436 bonds (distance) P-C4' energy: -36.413 flat angles C4'-P-C4' energy: -36.453 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -15.594 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: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -219.594590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.594590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.594590 (E_RNA) where: Base-Base interactions energy: -65.829 where: short stacking energy: -63.287 Base-Backbone interact. energy: -0.787 local terms energy: -152.978571 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -55.583 flat angles C4'-P-C4' energy: -40.661 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: 0.053 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: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -928.483197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.483197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.483197 (E_RNA) where: Base-Base interactions energy: -640.800 where: short stacking energy: -286.615 Base-Backbone interact. energy: -0.351 local terms energy: -287.332154 where: bonds (distance) C4'-P energy: -50.446 bonds (distance) P-C4' energy: -49.708 flat angles C4'-P-C4' energy: -57.483 flat angles P-C4'-P energy: -39.343 tors. eta vs tors. theta energy: -90.352 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: 270 Temperature: 0.950000 Total energy: -859.250922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.250922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.250922 (E_RNA) where: Base-Base interactions energy: -594.681 where: short stacking energy: -256.114 Base-Backbone interact. energy: -0.223 local terms energy: -264.346946 where: bonds (distance) C4'-P energy: -45.688 bonds (distance) P-C4' energy: -55.028 flat angles C4'-P-C4' energy: -58.146 flat angles P-C4'-P energy: -38.044 tors. eta vs tors. theta energy: -67.441 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: 3, replica: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -851.859180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.859180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.859180 (E_RNA) where: Base-Base interactions energy: -582.798 where: short stacking energy: -249.191 Base-Backbone interact. energy: -0.170 local terms energy: -268.891463 where: bonds (distance) C4'-P energy: -50.818 bonds (distance) P-C4' energy: -51.070 flat angles C4'-P-C4' energy: -60.537 flat angles P-C4'-P energy: -34.451 tors. eta vs tors. theta energy: -72.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -809.554521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.554521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.554521 (E_RNA) where: Base-Base interactions energy: -551.732 where: short stacking energy: -229.477 Base-Backbone interact. energy: -0.894 local terms energy: -256.928638 where: bonds (distance) C4'-P energy: -45.158 bonds (distance) P-C4' energy: -56.101 flat angles C4'-P-C4' energy: -55.347 flat angles P-C4'-P energy: -30.612 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: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -789.360862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.360862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.360862 (E_RNA) where: Base-Base interactions energy: -538.733 where: short stacking energy: -241.233 Base-Backbone interact. energy: -1.028 local terms energy: -249.599573 where: bonds (distance) C4'-P energy: -44.290 bonds (distance) P-C4' energy: -47.427 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -41.456 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: 6, replica: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -665.191794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.191794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.191794 (E_RNA) where: Base-Base interactions energy: -443.611 where: short stacking energy: -196.707 Base-Backbone interact. energy: -0.728 local terms energy: -220.852237 where: bonds (distance) C4'-P energy: -43.691 bonds (distance) P-C4' energy: -48.937 flat angles C4'-P-C4' energy: -48.026 flat angles P-C4'-P energy: -30.465 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -626.218951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.218951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.218951 (E_RNA) where: Base-Base interactions energy: -414.084 where: short stacking energy: -191.015 Base-Backbone interact. energy: -0.633 local terms energy: -211.502021 where: bonds (distance) C4'-P energy: -42.318 bonds (distance) P-C4' energy: -44.125 flat angles C4'-P-C4' energy: -52.299 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -481.828705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.828705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.828705 (E_RNA) where: Base-Base interactions energy: -299.522 where: short stacking energy: -148.497 Base-Backbone interact. energy: -1.110 local terms energy: -181.197359 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -42.268 flat angles C4'-P-C4' energy: -48.269 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -23.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -369.446322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.446322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.446322 (E_RNA) where: Base-Base interactions energy: -218.931 where: short stacking energy: -111.197 Base-Backbone interact. energy: 0.691 local terms energy: -151.206155 where: bonds (distance) C4'-P energy: -35.490 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -14.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -241.572326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.572326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.572326 (E_RNA) where: Base-Base interactions energy: -113.065 where: short stacking energy: -68.118 Base-Backbone interact. energy: -0.657 local terms energy: -127.850327 where: bonds (distance) C4'-P energy: -36.527 bonds (distance) P-C4' energy: -46.732 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: 4.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -944.191314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.191314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.191314 (E_RNA) where: Base-Base interactions energy: -640.567 where: short stacking energy: -293.375 Base-Backbone interact. energy: -0.090 local terms energy: -303.535107 where: bonds (distance) C4'-P energy: -57.701 bonds (distance) P-C4' energy: -46.891 flat angles C4'-P-C4' energy: -61.036 flat angles P-C4'-P energy: -42.502 tors. eta vs tors. theta energy: -95.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -882.733138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.733138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.733138 (E_RNA) where: Base-Base interactions energy: -607.942 where: short stacking energy: -270.257 Base-Backbone interact. energy: 1.030 local terms energy: -275.821371 where: bonds (distance) C4'-P energy: -51.050 bonds (distance) P-C4' energy: -52.163 flat angles C4'-P-C4' energy: -56.410 flat angles P-C4'-P energy: -39.336 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: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -821.890758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.890758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.890758 (E_RNA) where: Base-Base interactions energy: -566.791 where: short stacking energy: -246.663 Base-Backbone interact. energy: -0.320 local terms energy: -254.779700 where: bonds (distance) C4'-P energy: -46.397 bonds (distance) P-C4' energy: -53.703 flat angles C4'-P-C4' energy: -55.360 flat angles P-C4'-P energy: -34.475 tors. eta vs tors. theta energy: -64.844 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: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -820.460670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.460670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.460670 (E_RNA) where: Base-Base interactions energy: -572.534 where: short stacking energy: -252.121 Base-Backbone interact. energy: -0.214 local terms energy: -247.712897 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -53.522 flat angles C4'-P-C4' energy: -47.918 flat angles P-C4'-P energy: -36.468 tors. eta vs tors. theta energy: -70.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -781.374855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.374855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.374855 (E_RNA) where: Base-Base interactions energy: -537.694 where: short stacking energy: -229.960 Base-Backbone interact. energy: -0.168 local terms energy: -243.512698 where: bonds (distance) C4'-P energy: -53.120 bonds (distance) P-C4' energy: -38.539 flat angles C4'-P-C4' energy: -57.910 flat angles P-C4'-P energy: -35.402 tors. eta vs tors. theta energy: -58.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -608.397362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.397362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.397362 (E_RNA) where: Base-Base interactions energy: -415.779 where: short stacking energy: -194.131 Base-Backbone interact. energy: 4.697 local terms energy: -197.315226 where: bonds (distance) C4'-P energy: -37.572 bonds (distance) P-C4' energy: -43.034 flat angles C4'-P-C4' energy: -44.185 flat angles P-C4'-P energy: -33.992 tors. eta vs tors. theta energy: -38.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -598.813433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.813433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.813433 (E_RNA) where: Base-Base interactions energy: -393.212 where: short stacking energy: -178.761 Base-Backbone interact. energy: 0.361 local terms energy: -205.962661 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -42.773 flat angles C4'-P-C4' energy: -45.282 flat angles P-C4'-P energy: -37.940 tors. eta vs tors. theta energy: -41.393 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: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -459.275136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.275136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.275136 (E_RNA) where: Base-Base interactions energy: -280.038 where: short stacking energy: -139.111 Base-Backbone interact. energy: -1.804 local terms energy: -177.433593 where: bonds (distance) C4'-P energy: -39.730 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -44.022 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -29.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -371.053418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.053418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.053418 (E_RNA) where: Base-Base interactions energy: -213.218 where: short stacking energy: -94.118 Base-Backbone interact. energy: -0.482 local terms energy: -157.354131 where: bonds (distance) C4'-P energy: -34.128 bonds (distance) P-C4' energy: -49.196 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -34.876 tors. eta vs tors. theta energy: -7.228 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: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -232.685548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.685548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.685548 (E_RNA) where: Base-Base interactions energy: -79.750 where: short stacking energy: -71.944 Base-Backbone interact. energy: -1.105 local terms energy: -151.831474 where: bonds (distance) C4'-P energy: -49.669 bonds (distance) P-C4' energy: -45.935 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -27.473 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: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -902.050432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.050432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.050432 (E_RNA) where: Base-Base interactions energy: -614.161 where: short stacking energy: -277.752 Base-Backbone interact. energy: -1.326 local terms energy: -286.563285 where: bonds (distance) C4'-P energy: -57.036 bonds (distance) P-C4' energy: -47.194 flat angles C4'-P-C4' energy: -58.962 flat angles P-C4'-P energy: -45.091 tors. eta vs tors. theta energy: -78.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -912.739774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.739774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.739774 (E_RNA) where: Base-Base interactions energy: -625.341 where: short stacking energy: -280.052 Base-Backbone interact. energy: -0.108 local terms energy: -287.290932 where: bonds (distance) C4'-P energy: -49.479 bonds (distance) P-C4' energy: -52.260 flat angles C4'-P-C4' energy: -59.006 flat angles P-C4'-P energy: -42.633 tors. eta vs tors. theta energy: -83.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -845.886193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.886193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.886193 (E_RNA) where: Base-Base interactions energy: -588.914 where: short stacking energy: -246.456 Base-Backbone interact. energy: -0.699 local terms energy: -256.273140 where: bonds (distance) C4'-P energy: -43.952 bonds (distance) P-C4' energy: -53.734 flat angles C4'-P-C4' energy: -57.383 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -70.331 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: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -805.353924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.353924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.353924 (E_RNA) where: Base-Base interactions energy: -548.075 where: short stacking energy: -233.637 Base-Backbone interact. energy: 0.106 local terms energy: -257.384556 where: bonds (distance) C4'-P energy: -52.849 bonds (distance) P-C4' energy: -53.635 flat angles C4'-P-C4' energy: -55.763 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -67.799 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: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -786.191356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.191356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.191356 (E_RNA) where: Base-Base interactions energy: -549.505 where: short stacking energy: -227.995 Base-Backbone interact. energy: -0.471 local terms energy: -236.215208 where: bonds (distance) C4'-P energy: -39.957 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -49.661 flat angles P-C4'-P energy: -38.001 tors. eta vs tors. theta energy: -62.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -630.723510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.723510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.723510 (E_RNA) where: Base-Base interactions energy: -417.299 where: short stacking energy: -188.576 Base-Backbone interact. energy: -0.041 local terms energy: -213.383967 where: bonds (distance) C4'-P energy: -38.166 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -47.750 flat angles P-C4'-P energy: -31.346 tors. eta vs tors. theta energy: -53.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -591.292567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.292567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.292567 (E_RNA) where: Base-Base interactions energy: -385.543 where: short stacking energy: -179.520 Base-Backbone interact. energy: -0.653 local terms energy: -205.097141 where: bonds (distance) C4'-P energy: -47.880 bonds (distance) P-C4' energy: -48.732 flat angles C4'-P-C4' energy: -43.067 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -41.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -457.397694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.397694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.397694 (E_RNA) where: Base-Base interactions energy: -275.341 where: short stacking energy: -130.331 Base-Backbone interact. energy: -0.513 local terms energy: -181.543523 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -43.152 flat angles C4'-P-C4' energy: -51.635 flat angles P-C4'-P energy: -34.759 tors. eta vs tors. theta energy: -14.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -382.104958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.104958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.104958 (E_RNA) where: Base-Base interactions energy: -203.498 where: short stacking energy: -123.338 Base-Backbone interact. energy: -0.721 local terms energy: -177.886026 where: bonds (distance) C4'-P energy: -39.551 bonds (distance) P-C4' energy: -48.998 flat angles C4'-P-C4' energy: -37.613 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -17.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -223.867290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.867290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.867290 (E_RNA) where: Base-Base interactions energy: -79.603 where: short stacking energy: -72.441 Base-Backbone interact. energy: 3.297 local terms energy: -147.561358 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: 8.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -883.651452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.651452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.651452 (E_RNA) where: Base-Base interactions energy: -619.646 where: short stacking energy: -266.217 Base-Backbone interact. energy: -1.408 local terms energy: -262.597365 where: bonds (distance) C4'-P energy: -51.154 bonds (distance) P-C4' energy: -46.986 flat angles C4'-P-C4' energy: -55.976 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: -76.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -914.150983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.150983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.150983 (E_RNA) where: Base-Base interactions energy: -624.583 where: short stacking energy: -275.672 Base-Backbone interact. energy: -0.064 local terms energy: -289.503883 where: bonds (distance) C4'-P energy: -55.045 bonds (distance) P-C4' energy: -47.661 flat angles C4'-P-C4' energy: -58.405 flat angles P-C4'-P energy: -40.814 tors. eta vs tors. theta energy: -87.580 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: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -844.129788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.129788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.129788 (E_RNA) where: Base-Base interactions energy: -569.962 where: short stacking energy: -248.787 Base-Backbone interact. energy: -0.671 local terms energy: -273.496643 where: bonds (distance) C4'-P energy: -56.457 bonds (distance) P-C4' energy: -50.238 flat angles C4'-P-C4' energy: -57.611 flat angles P-C4'-P energy: -33.011 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: 4, replica: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -805.738696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.738696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.738696 (E_RNA) where: Base-Base interactions energy: -543.601 where: short stacking energy: -241.054 Base-Backbone interact. energy: -0.908 local terms energy: -261.229498 where: bonds (distance) C4'-P energy: -48.724 bonds (distance) P-C4' energy: -51.904 flat angles C4'-P-C4' energy: -53.836 flat angles P-C4'-P energy: -38.616 tors. eta vs tors. theta energy: -68.149 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: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -778.363230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.363230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.363230 (E_RNA) where: Base-Base interactions energy: -542.846 where: short stacking energy: -237.234 Base-Backbone interact. energy: 1.012 local terms energy: -236.529622 where: bonds (distance) C4'-P energy: -46.540 bonds (distance) P-C4' energy: -44.272 flat angles C4'-P-C4' energy: -54.023 flat angles P-C4'-P energy: -34.004 tors. eta vs tors. theta energy: -57.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -608.709707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.709707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.709707 (E_RNA) where: Base-Base interactions energy: -388.059 where: short stacking energy: -173.195 Base-Backbone interact. energy: -0.826 local terms energy: -219.824147 where: bonds (distance) C4'-P energy: -42.119 bonds (distance) P-C4' energy: -49.288 flat angles C4'-P-C4' energy: -47.371 flat angles P-C4'-P energy: -39.299 tors. eta vs tors. theta energy: -41.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -578.070678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.070678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.070678 (E_RNA) where: Base-Base interactions energy: -372.541 where: short stacking energy: -165.742 Base-Backbone interact. energy: -0.046 local terms energy: -205.483477 where: bonds (distance) C4'-P energy: -49.100 bonds (distance) P-C4' energy: -41.416 flat angles C4'-P-C4' energy: -42.876 flat angles P-C4'-P energy: -33.961 tors. eta vs tors. theta energy: -38.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -442.847398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.847398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.847398 (E_RNA) where: Base-Base interactions energy: -273.062 where: short stacking energy: -128.017 Base-Backbone interact. energy: 0.320 local terms energy: -170.105296 where: bonds (distance) C4'-P energy: -36.425 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -46.626 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -21.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -365.847392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.847392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.847392 (E_RNA) where: Base-Base interactions energy: -194.542 where: short stacking energy: -98.705 Base-Backbone interact. energy: -3.565 local terms energy: -167.740600 where: bonds (distance) C4'-P energy: -44.053 bonds (distance) P-C4' energy: -56.357 flat angles C4'-P-C4' energy: -42.226 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -3.253 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: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -243.250817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.250817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.250817 (E_RNA) where: Base-Base interactions energy: -103.677 where: short stacking energy: -73.314 Base-Backbone interact. energy: -1.190 local terms energy: -138.384537 where: bonds (distance) C4'-P energy: -44.991 bonds (distance) P-C4' energy: -37.942 flat angles C4'-P-C4' energy: -45.275 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: 7.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -937.974429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.974429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.974429 (E_RNA) where: Base-Base interactions energy: -658.716 where: short stacking energy: -295.995 Base-Backbone interact. energy: -0.428 local terms energy: -278.830113 where: bonds (distance) C4'-P energy: -53.012 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -56.115 flat angles P-C4'-P energy: -36.794 tors. eta vs tors. theta energy: -89.754 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: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -873.807550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.807550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.807550 (E_RNA) where: Base-Base interactions energy: -608.680 where: short stacking energy: -269.141 Base-Backbone interact. energy: -2.448 local terms energy: -262.678875 where: bonds (distance) C4'-P energy: -43.422 bonds (distance) P-C4' energy: -52.253 flat angles C4'-P-C4' energy: -55.263 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -79.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -845.737353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.737353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.737353 (E_RNA) where: Base-Base interactions energy: -585.989 where: short stacking energy: -258.188 Base-Backbone interact. energy: -0.248 local terms energy: -259.500186 where: bonds (distance) C4'-P energy: -46.339 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -53.820 flat angles P-C4'-P energy: -43.375 tors. eta vs tors. theta energy: -73.511 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: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -815.256224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.256224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.256224 (E_RNA) where: Base-Base interactions energy: -562.344 where: short stacking energy: -245.585 Base-Backbone interact. energy: -1.676 local terms energy: -251.236446 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -46.759 flat angles C4'-P-C4' energy: -63.507 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -64.284 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: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -777.674200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.674200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.674200 (E_RNA) where: Base-Base interactions energy: -537.106 where: short stacking energy: -226.364 Base-Backbone interact. energy: -0.352 local terms energy: -240.216651 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -52.379 flat angles C4'-P-C4' energy: -57.726 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -58.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -619.057173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.057173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.057173 (E_RNA) where: Base-Base interactions energy: -416.418 where: short stacking energy: -203.181 Base-Backbone interact. energy: -0.575 local terms energy: -202.064331 where: bonds (distance) C4'-P energy: -45.969 bonds (distance) P-C4' energy: -45.078 flat angles C4'-P-C4' energy: -36.799 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -44.969 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: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -583.624427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.624427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.624427 (E_RNA) where: Base-Base interactions energy: -360.832 where: short stacking energy: -157.256 Base-Backbone interact. energy: -1.909 local terms energy: -220.883192 where: bonds (distance) C4'-P energy: -46.384 bonds (distance) P-C4' energy: -54.307 flat angles C4'-P-C4' energy: -46.818 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: -44.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -452.798238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.798238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.798238 (E_RNA) where: Base-Base interactions energy: -278.458 where: short stacking energy: -139.049 Base-Backbone interact. energy: -0.662 local terms energy: -173.677961 where: bonds (distance) C4'-P energy: -41.559 bonds (distance) P-C4' energy: -53.327 flat angles C4'-P-C4' energy: -44.429 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -22.085 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: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -340.873829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.873829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.873829 (E_RNA) where: Base-Base interactions energy: -177.215 where: short stacking energy: -80.765 Base-Backbone interact. energy: -1.761 local terms energy: -161.897608 where: bonds (distance) C4'-P energy: -45.516 bonds (distance) P-C4' energy: -51.668 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -0.572 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: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -287.122048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.122048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.122048 (E_RNA) where: Base-Base interactions energy: -135.721 where: short stacking energy: -85.681 Base-Backbone interact. energy: -1.087 local terms energy: -150.313374 where: bonds (distance) C4'-P energy: -46.078 bonds (distance) P-C4' energy: -48.546 flat angles C4'-P-C4' energy: -46.843 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: 3.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -950.559844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.559844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.559844 (E_RNA) where: Base-Base interactions energy: -657.557 where: short stacking energy: -279.530 Base-Backbone interact. energy: -0.792 local terms energy: -292.210454 where: bonds (distance) C4'-P energy: -53.151 bonds (distance) P-C4' energy: -48.636 flat angles C4'-P-C4' energy: -62.141 flat angles P-C4'-P energy: -42.197 tors. eta vs tors. theta energy: -86.085 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: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -856.183142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.183142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.183142 (E_RNA) where: Base-Base interactions energy: -588.577 where: short stacking energy: -240.020 Base-Backbone interact. energy: -0.705 local terms energy: -266.900883 where: bonds (distance) C4'-P energy: -50.551 bonds (distance) P-C4' energy: -51.261 flat angles C4'-P-C4' energy: -54.739 flat angles P-C4'-P energy: -37.388 tors. eta vs tors. theta energy: -72.962 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: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -851.898372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.898372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.898372 (E_RNA) where: Base-Base interactions energy: -602.308 where: short stacking energy: -259.257 Base-Backbone interact. energy: -2.334 local terms energy: -247.257075 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -39.744 flat angles C4'-P-C4' energy: -55.674 flat angles P-C4'-P energy: -38.022 tors. eta vs tors. theta energy: -71.916 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: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -793.494835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.494835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.494835 (E_RNA) where: Base-Base interactions energy: -539.293 where: short stacking energy: -227.185 Base-Backbone interact. energy: -0.099 local terms energy: -254.102893 where: bonds (distance) C4'-P energy: -55.005 bonds (distance) P-C4' energy: -52.860 flat angles C4'-P-C4' energy: -48.817 flat angles P-C4'-P energy: -39.326 tors. eta vs tors. theta energy: -58.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -804.011979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.011979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.011979 (E_RNA) where: Base-Base interactions energy: -543.659 where: short stacking energy: -244.670 Base-Backbone interact. energy: -0.913 local terms energy: -259.439434 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -52.356 flat angles C4'-P-C4' energy: -57.075 flat angles P-C4'-P energy: -42.717 tors. eta vs tors. theta energy: -67.516 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: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -596.616964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.616964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.616964 (E_RNA) where: Base-Base interactions energy: -398.058 where: short stacking energy: -169.487 Base-Backbone interact. energy: 2.188 local terms energy: -200.746867 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -37.032 flat angles C4'-P-C4' energy: -58.885 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: -29.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -610.616140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.616140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.616140 (E_RNA) where: Base-Base interactions energy: -380.991 where: short stacking energy: -174.771 Base-Backbone interact. energy: 2.657 local terms energy: -232.282728 where: bonds (distance) C4'-P energy: -50.315 bonds (distance) P-C4' energy: -59.844 flat angles C4'-P-C4' energy: -43.396 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -449.923420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.923420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.923420 (E_RNA) where: Base-Base interactions energy: -274.363 where: short stacking energy: -146.863 Base-Backbone interact. energy: -0.800 local terms energy: -174.760609 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -47.775 flat angles P-C4'-P energy: -31.784 tors. eta vs tors. theta energy: -24.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -340.923165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.923165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.923165 (E_RNA) where: Base-Base interactions energy: -187.836 where: short stacking energy: -105.836 Base-Backbone interact. energy: -0.440 local terms energy: -152.647288 where: bonds (distance) C4'-P energy: -48.372 bonds (distance) P-C4' energy: -44.048 flat angles C4'-P-C4' energy: -44.682 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -1.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -248.112602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.112602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.112602 (E_RNA) where: Base-Base interactions energy: -108.058 where: short stacking energy: -65.494 Base-Backbone interact. energy: 0.057 local terms energy: -140.111688 where: bonds (distance) C4'-P energy: -49.320 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: 13.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -940.871610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.871610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.871610 (E_RNA) where: Base-Base interactions energy: -650.682 where: short stacking energy: -287.250 Base-Backbone interact. energy: -0.675 local terms energy: -289.514505 where: bonds (distance) C4'-P energy: -49.806 bonds (distance) P-C4' energy: -46.040 flat angles C4'-P-C4' energy: -59.747 flat angles P-C4'-P energy: -42.455 tors. eta vs tors. theta energy: -91.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -905.296156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.296156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.296156 (E_RNA) where: Base-Base interactions energy: -624.374 where: short stacking energy: -278.794 Base-Backbone interact. energy: 0.843 local terms energy: -281.764759 where: bonds (distance) C4'-P energy: -46.691 bonds (distance) P-C4' energy: -51.018 flat angles C4'-P-C4' energy: -62.167 flat angles P-C4'-P energy: -40.296 tors. eta vs tors. theta energy: -81.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -856.911731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.911731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.911731 (E_RNA) where: Base-Base interactions energy: -591.211 where: short stacking energy: -252.378 Base-Backbone interact. energy: 0.597 local terms energy: -266.297814 where: bonds (distance) C4'-P energy: -46.335 bonds (distance) P-C4' energy: -56.995 flat angles C4'-P-C4' energy: -43.913 flat angles P-C4'-P energy: -41.273 tors. eta vs tors. theta energy: -77.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -830.187608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.187608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.187608 (E_RNA) where: Base-Base interactions energy: -573.081 where: short stacking energy: -255.088 Base-Backbone interact. energy: -1.471 local terms energy: -255.635137 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -52.617 flat angles C4'-P-C4' energy: -59.057 flat angles P-C4'-P energy: -35.209 tors. eta vs tors. theta energy: -68.205 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: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -789.188399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.188399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.188399 (E_RNA) where: Base-Base interactions energy: -541.335 where: short stacking energy: -241.439 Base-Backbone interact. energy: -1.295 local terms energy: -246.558512 where: bonds (distance) C4'-P energy: -39.179 bonds (distance) P-C4' energy: -48.750 flat angles C4'-P-C4' energy: -58.539 flat angles P-C4'-P energy: -31.207 tors. eta vs tors. theta energy: -68.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -628.393480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.393480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.393480 (E_RNA) where: Base-Base interactions energy: -401.445 where: short stacking energy: -179.346 Base-Backbone interact. energy: 2.075 local terms energy: -229.023228 where: bonds (distance) C4'-P energy: -52.025 bonds (distance) P-C4' energy: -48.784 flat angles C4'-P-C4' energy: -48.437 flat angles P-C4'-P energy: -37.097 tors. eta vs tors. theta energy: -42.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -597.321657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.321657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.321657 (E_RNA) where: Base-Base interactions energy: -395.982 where: short stacking energy: -180.929 Base-Backbone interact. energy: 4.134 local terms energy: -205.473415 where: bonds (distance) C4'-P energy: -47.308 bonds (distance) P-C4' energy: -37.177 flat angles C4'-P-C4' energy: -56.686 flat angles P-C4'-P energy: -29.620 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: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -476.006495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.006495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.006495 (E_RNA) where: Base-Base interactions energy: -289.679 where: short stacking energy: -162.166 Base-Backbone interact. energy: -0.518 local terms energy: -185.809385 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -42.237 flat angles C4'-P-C4' energy: -48.905 flat angles P-C4'-P energy: -22.574 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: 9, replica: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -254.710369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.710369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.710369 (E_RNA) where: Base-Base interactions energy: -103.419 where: short stacking energy: -63.684 Base-Backbone interact. energy: -0.698 local terms energy: -150.593302 where: bonds (distance) C4'-P energy: -41.457 bonds (distance) P-C4' energy: -49.746 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -34.945 tors. eta vs tors. theta energy: 12.117 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: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -328.418862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.418862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.418862 (E_RNA) where: Base-Base interactions energy: -160.103 where: short stacking energy: -87.336 Base-Backbone interact. energy: 0.149 local terms energy: -168.464930 where: bonds (distance) C4'-P energy: -56.337 bonds (distance) P-C4' energy: -37.016 flat angles C4'-P-C4' energy: -47.532 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -4.626 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: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -957.061164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.061164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.061164 (E_RNA) where: Base-Base interactions energy: -673.277 where: short stacking energy: -292.831 Base-Backbone interact. energy: -0.505 local terms energy: -283.279038 where: bonds (distance) C4'-P energy: -53.556 bonds (distance) P-C4' energy: -44.083 flat angles C4'-P-C4' energy: -53.905 flat angles P-C4'-P energy: -43.980 tors. eta vs tors. theta energy: -87.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -893.106451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.106451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.106451 (E_RNA) where: Base-Base interactions energy: -612.399 where: short stacking energy: -264.361 Base-Backbone interact. energy: -1.122 local terms energy: -279.585890 where: bonds (distance) C4'-P energy: -53.320 bonds (distance) P-C4' energy: -50.560 flat angles C4'-P-C4' energy: -57.862 flat angles P-C4'-P energy: -37.851 tors. eta vs tors. theta energy: -79.994 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: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -859.321824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.321824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.321824 (E_RNA) where: Base-Base interactions energy: -585.279 where: short stacking energy: -250.663 Base-Backbone interact. energy: -1.043 local terms energy: -272.999688 where: bonds (distance) C4'-P energy: -48.828 bonds (distance) P-C4' energy: -55.748 flat angles C4'-P-C4' energy: -59.137 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -77.092 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: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -807.838365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.838365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.838365 (E_RNA) where: Base-Base interactions energy: -558.799 where: short stacking energy: -239.858 Base-Backbone interact. energy: -2.373 local terms energy: -246.667016 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -52.111 flat angles C4'-P-C4' energy: -52.421 flat angles P-C4'-P energy: -34.392 tors. eta vs tors. theta energy: -65.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -772.505577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.505577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.505577 (E_RNA) where: Base-Base interactions energy: -530.219 where: short stacking energy: -240.348 Base-Backbone interact. energy: 0.430 local terms energy: -242.716085 where: bonds (distance) C4'-P energy: -39.660 bonds (distance) P-C4' energy: -51.101 flat angles C4'-P-C4' energy: -56.384 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -71.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -655.968332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.968332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.968332 (E_RNA) where: Base-Base interactions energy: -442.937 where: short stacking energy: -204.636 Base-Backbone interact. energy: -1.827 local terms energy: -211.204554 where: bonds (distance) C4'-P energy: -49.936 bonds (distance) P-C4' energy: -39.566 flat angles C4'-P-C4' energy: -51.880 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -44.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -645.499474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.499474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.499474 (E_RNA) where: Base-Base interactions energy: -432.342 where: short stacking energy: -199.940 Base-Backbone interact. energy: -0.355 local terms energy: -212.802302 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -50.769 flat angles C4'-P-C4' energy: -49.903 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -41.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -474.475378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.475378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.475378 (E_RNA) where: Base-Base interactions energy: -306.001 where: short stacking energy: -135.023 Base-Backbone interact. energy: -0.921 local terms energy: -167.552742 where: bonds (distance) C4'-P energy: -36.989 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -48.106 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -19.337 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: 9, replica: 7 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -252.013669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.013669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.013669 (E_RNA) where: Base-Base interactions energy: -116.774 where: short stacking energy: -77.542 Base-Backbone interact. energy: 0.280 local terms energy: -135.519415 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -35.845 flat angles C4'-P-C4' energy: -37.870 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -3.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -329.243996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.243996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.243996 (E_RNA) where: Base-Base interactions energy: -183.467 where: short stacking energy: -87.054 Base-Backbone interact. energy: 0.447 local terms energy: -146.224557 where: bonds (distance) C4'-P energy: -38.430 bonds (distance) P-C4' energy: -52.715 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -0.594 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: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -944.968219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.968219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.968219 (E_RNA) where: Base-Base interactions energy: -668.312 where: short stacking energy: -287.000 Base-Backbone interact. energy: -0.303 local terms energy: -276.352807 where: bonds (distance) C4'-P energy: -47.664 bonds (distance) P-C4' energy: -51.315 flat angles C4'-P-C4' energy: -54.029 flat angles P-C4'-P energy: -36.616 tors. eta vs tors. theta energy: -86.729 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: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -884.954062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.954062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.954062 (E_RNA) where: Base-Base interactions energy: -604.062 where: short stacking energy: -264.000 Base-Backbone interact. energy: -0.078 local terms energy: -280.813647 where: bonds (distance) C4'-P energy: -50.099 bonds (distance) P-C4' energy: -55.266 flat angles C4'-P-C4' energy: -55.403 flat angles P-C4'-P energy: -42.341 tors. eta vs tors. theta energy: -77.705 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: 278 Temperature: 1.000000 Total energy: -845.682850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.682850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.682850 (E_RNA) where: Base-Base interactions energy: -583.536 where: short stacking energy: -244.545 Base-Backbone interact. energy: -2.185 local terms energy: -259.961950 where: bonds (distance) C4'-P energy: -48.418 bonds (distance) P-C4' energy: -54.980 flat angles C4'-P-C4' energy: -51.894 flat angles P-C4'-P energy: -37.868 tors. eta vs tors. theta energy: -66.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -801.978485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.978485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.978485 (E_RNA) where: Base-Base interactions energy: -551.682 where: short stacking energy: -242.161 Base-Backbone interact. energy: -0.201 local terms energy: -250.095308 where: bonds (distance) C4'-P energy: -40.922 bonds (distance) P-C4' energy: -47.642 flat angles C4'-P-C4' energy: -48.048 flat angles P-C4'-P energy: -38.346 tors. eta vs tors. theta energy: -75.137 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: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -790.758038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.758038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.758038 (E_RNA) where: Base-Base interactions energy: -547.165 where: short stacking energy: -234.625 Base-Backbone interact. energy: -1.819 local terms energy: -241.773991 where: bonds (distance) C4'-P energy: -41.735 bonds (distance) P-C4' energy: -48.690 flat angles C4'-P-C4' energy: -49.944 flat angles P-C4'-P energy: -35.603 tors. eta vs tors. theta energy: -65.801 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: 278 Temperature: 1.150000 Total energy: -654.746362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.746362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.746362 (E_RNA) where: Base-Base interactions energy: -434.601 where: short stacking energy: -189.029 Base-Backbone interact. energy: -0.899 local terms energy: -219.246557 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -47.827 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -588.460947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.460947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.460947 (E_RNA) where: Base-Base interactions energy: -388.689 where: short stacking energy: -195.899 Base-Backbone interact. energy: -1.186 local terms energy: -198.586225 where: bonds (distance) C4'-P energy: -38.317 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -54.714 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -44.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -487.000379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.000379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.000379 (E_RNA) where: Base-Base interactions energy: -286.880 where: short stacking energy: -144.944 Base-Backbone interact. energy: -0.303 local terms energy: -199.817791 where: bonds (distance) C4'-P energy: -53.566 bonds (distance) P-C4' energy: -35.179 flat angles C4'-P-C4' energy: -48.827 flat angles P-C4'-P energy: -33.139 tors. eta vs tors. theta energy: -29.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -363.880066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.880066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.880066 (E_RNA) where: Base-Base interactions energy: -195.924 where: short stacking energy: -111.220 Base-Backbone interact. energy: -0.832 local terms energy: -167.124014 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -45.702 flat angles C4'-P-C4' energy: -39.076 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -12.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -246.831874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.831874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.831874 (E_RNA) where: Base-Base interactions energy: -94.844 where: short stacking energy: -77.225 Base-Backbone interact. energy: -0.548 local terms energy: -151.439736 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -39.725 flat angles C4'-P-C4' energy: -37.621 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -7.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -959.989750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.989750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.989750 (E_RNA) where: Base-Base interactions energy: -668.401 where: short stacking energy: -286.530 Base-Backbone interact. energy: -0.595 local terms energy: -290.993153 where: bonds (distance) C4'-P energy: -49.398 bonds (distance) P-C4' energy: -50.654 flat angles C4'-P-C4' energy: -63.970 flat angles P-C4'-P energy: -38.339 tors. eta vs tors. theta energy: -88.631 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: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -891.858179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.858179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.858179 (E_RNA) where: Base-Base interactions energy: -613.237 where: short stacking energy: -262.699 Base-Backbone interact. energy: -0.373 local terms energy: -278.247730 where: bonds (distance) C4'-P energy: -49.059 bonds (distance) P-C4' energy: -48.971 flat angles C4'-P-C4' energy: -54.943 flat angles P-C4'-P energy: -44.993 tors. eta vs tors. theta energy: -80.282 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: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -860.146952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.146952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.146952 (E_RNA) where: Base-Base interactions energy: -594.115 where: short stacking energy: -267.886 Base-Backbone interact. energy: 2.143 local terms energy: -268.175034 where: bonds (distance) C4'-P energy: -47.118 bonds (distance) P-C4' energy: -47.076 flat angles C4'-P-C4' energy: -61.936 flat angles P-C4'-P energy: -36.073 tors. eta vs tors. theta energy: -75.973 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: 4, replica: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -812.258585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.258585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.258585 (E_RNA) where: Base-Base interactions energy: -545.047 where: short stacking energy: -233.902 Base-Backbone interact. energy: -3.971 local terms energy: -263.240108 where: bonds (distance) C4'-P energy: -50.985 bonds (distance) P-C4' energy: -52.620 flat angles C4'-P-C4' energy: -56.391 flat angles P-C4'-P energy: -41.659 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: 5, replica: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -772.565333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.565333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.565333 (E_RNA) where: Base-Base interactions energy: -522.133 where: short stacking energy: -228.094 Base-Backbone interact. energy: -0.182 local terms energy: -250.250302 where: bonds (distance) C4'-P energy: -49.964 bonds (distance) P-C4' energy: -51.278 flat angles C4'-P-C4' energy: -55.256 flat angles P-C4'-P energy: -31.924 tors. eta vs tors. theta energy: -61.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -663.679185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.679185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.679185 (E_RNA) where: Base-Base interactions energy: -450.837 where: short stacking energy: -211.811 Base-Backbone interact. energy: -1.728 local terms energy: -211.113657 where: bonds (distance) C4'-P energy: -40.605 bonds (distance) P-C4' energy: -41.986 flat angles C4'-P-C4' energy: -55.178 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -52.120 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: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -568.553694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.553694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.553694 (E_RNA) where: Base-Base interactions energy: -365.572 where: short stacking energy: -167.785 Base-Backbone interact. energy: 0.885 local terms energy: -203.866715 where: bonds (distance) C4'-P energy: -48.650 bonds (distance) P-C4' energy: -40.104 flat angles C4'-P-C4' energy: -43.122 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -465.312964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.312964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.312964 (E_RNA) where: Base-Base interactions energy: -270.273 where: short stacking energy: -124.203 Base-Backbone interact. energy: 0.113 local terms energy: -195.153058 where: bonds (distance) C4'-P energy: -47.415 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -48.145 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -27.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -368.815437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.815437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.815437 (E_RNA) where: Base-Base interactions energy: -184.803 where: short stacking energy: -96.780 Base-Backbone interact. energy: 2.051 local terms energy: -186.063411 where: bonds (distance) C4'-P energy: -45.430 bonds (distance) P-C4' energy: -53.444 flat angles C4'-P-C4' energy: -43.321 flat angles P-C4'-P energy: -31.191 tors. eta vs tors. theta energy: -12.676 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: 10, replica: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -221.448941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.448941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.448941 (E_RNA) where: Base-Base interactions energy: -76.135 where: short stacking energy: -36.366 Base-Backbone interact. energy: -0.688 local terms energy: -144.625602 where: bonds (distance) C4'-P energy: -47.102 bonds (distance) P-C4' energy: -50.059 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: 8.551 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: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -954.099729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.099729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.099729 (E_RNA) where: Base-Base interactions energy: -677.203 where: short stacking energy: -288.189 Base-Backbone interact. energy: -0.157 local terms energy: -276.739542 where: bonds (distance) C4'-P energy: -46.328 bonds (distance) P-C4' energy: -44.279 flat angles C4'-P-C4' energy: -60.121 flat angles P-C4'-P energy: -41.471 tors. eta vs tors. theta energy: -84.540 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: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -874.189390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.189390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.189390 (E_RNA) where: Base-Base interactions energy: -615.506 where: short stacking energy: -258.778 Base-Backbone interact. energy: 0.404 local terms energy: -259.087750 where: bonds (distance) C4'-P energy: -48.106 bonds (distance) P-C4' energy: -48.038 flat angles C4'-P-C4' energy: -50.370 flat angles P-C4'-P energy: -35.966 tors. eta vs tors. theta energy: -76.607 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: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -880.074996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.074996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.074996 (E_RNA) where: Base-Base interactions energy: -624.805 where: short stacking energy: -257.085 Base-Backbone interact. energy: -1.393 local terms energy: -253.876763 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -46.846 flat angles C4'-P-C4' energy: -56.947 flat angles P-C4'-P energy: -30.902 tors. eta vs tors. theta energy: -72.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -824.006603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.006603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.006603 (E_RNA) where: Base-Base interactions energy: -579.287 where: short stacking energy: -243.383 Base-Backbone interact. energy: -1.010 local terms energy: -243.709584 where: bonds (distance) C4'-P energy: -41.630 bonds (distance) P-C4' energy: -48.116 flat angles C4'-P-C4' energy: -56.439 flat angles P-C4'-P energy: -34.004 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: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -777.970762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.970762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.970762 (E_RNA) where: Base-Base interactions energy: -543.191 where: short stacking energy: -204.541 Base-Backbone interact. energy: 0.524 local terms energy: -235.304009 where: bonds (distance) C4'-P energy: -49.027 bonds (distance) P-C4' energy: -47.894 flat angles C4'-P-C4' energy: -48.550 flat angles P-C4'-P energy: -36.236 tors. eta vs tors. theta energy: -53.597 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: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -683.615125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.615125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.615125 (E_RNA) where: Base-Base interactions energy: -448.169 where: short stacking energy: -207.093 Base-Backbone interact. energy: -0.491 local terms energy: -234.954710 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -51.953 flat angles C4'-P-C4' energy: -57.753 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -57.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -567.069753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.069753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.069753 (E_RNA) where: Base-Base interactions energy: -363.997 where: short stacking energy: -162.551 Base-Backbone interact. energy: -2.827 local terms energy: -200.245693 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -48.561 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -420.636738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.636738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.636738 (E_RNA) where: Base-Base interactions energy: -245.943 where: short stacking energy: -134.418 Base-Backbone interact. energy: -0.579 local terms energy: -174.114223 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -42.730 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -26.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -359.446769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.446769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.446769 (E_RNA) where: Base-Base interactions energy: -188.274 where: short stacking energy: -100.099 Base-Backbone interact. energy: -0.019 local terms energy: -171.152942 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -51.650 flat angles C4'-P-C4' energy: -46.403 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -7.791 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: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -226.293893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.293893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.293893 (E_RNA) where: Base-Base interactions energy: -84.961 where: short stacking energy: -61.046 Base-Backbone interact. energy: -0.738 local terms energy: -140.594358 where: bonds (distance) C4'-P energy: -43.319 bonds (distance) P-C4' energy: -51.022 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: 2.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -930.426715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.426715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.426715 (E_RNA) where: Base-Base interactions energy: -640.629 where: short stacking energy: -297.118 Base-Backbone interact. energy: -0.024 local terms energy: -289.773625 where: bonds (distance) C4'-P energy: -49.646 bonds (distance) P-C4' energy: -45.300 flat angles C4'-P-C4' energy: -61.776 flat angles P-C4'-P energy: -42.614 tors. eta vs tors. theta energy: -90.437 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: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -892.200419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.200419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.200419 (E_RNA) where: Base-Base interactions energy: -644.891 where: short stacking energy: -259.463 Base-Backbone interact. energy: -2.438 local terms energy: -244.871752 where: bonds (distance) C4'-P energy: -36.112 bonds (distance) P-C4' energy: -48.277 flat angles C4'-P-C4' energy: -50.814 flat angles P-C4'-P energy: -40.796 tors. eta vs tors. theta energy: -68.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -863.550148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.550148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.550148 (E_RNA) where: Base-Base interactions energy: -594.019 where: short stacking energy: -253.777 Base-Backbone interact. energy: -0.269 local terms energy: -269.262898 where: bonds (distance) C4'-P energy: -48.707 bonds (distance) P-C4' energy: -51.066 flat angles C4'-P-C4' energy: -51.575 flat angles P-C4'-P energy: -43.429 tors. eta vs tors. theta energy: -74.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -824.368382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.368382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.368382 (E_RNA) where: Base-Base interactions energy: -566.573 where: short stacking energy: -240.425 Base-Backbone interact. energy: -0.727 local terms energy: -257.068381 where: bonds (distance) C4'-P energy: -44.902 bonds (distance) P-C4' energy: -49.497 flat angles C4'-P-C4' energy: -54.548 flat angles P-C4'-P energy: -39.974 tors. eta vs tors. theta energy: -68.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -765.126273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.126273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.126273 (E_RNA) where: Base-Base interactions energy: -536.087 where: short stacking energy: -223.730 Base-Backbone interact. energy: -1.125 local terms energy: -227.914098 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -47.872 flat angles P-C4'-P energy: -37.148 tors. eta vs tors. theta energy: -57.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -639.855017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.855017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.855017 (E_RNA) where: Base-Base interactions energy: -414.510 where: short stacking energy: -182.846 Base-Backbone interact. energy: -0.641 local terms energy: -224.703424 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -55.560 flat angles C4'-P-C4' energy: -47.067 flat angles P-C4'-P energy: -31.370 tors. eta vs tors. theta energy: -47.164 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: 281 Temperature: 1.200000 Total energy: -548.527994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.527994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.527994 (E_RNA) where: Base-Base interactions energy: -353.040 where: short stacking energy: -169.677 Base-Backbone interact. energy: 1.399 local terms energy: -196.886474 where: bonds (distance) C4'-P energy: -34.524 bonds (distance) P-C4' energy: -43.874 flat angles C4'-P-C4' energy: -47.459 flat angles P-C4'-P energy: -33.992 tors. eta vs tors. theta energy: -37.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -384.895810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.895810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.895810 (E_RNA) where: Base-Base interactions energy: -216.220 where: short stacking energy: -124.272 Base-Backbone interact. energy: -0.810 local terms energy: -167.866088 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -49.630 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -17.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -435.010572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.010572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.010572 (E_RNA) where: Base-Base interactions energy: -269.165 where: short stacking energy: -118.016 Base-Backbone interact. energy: 0.391 local terms energy: -166.236440 where: bonds (distance) C4'-P energy: -45.273 bonds (distance) P-C4' energy: -34.251 flat angles C4'-P-C4' energy: -47.906 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -16.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -226.117316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.117316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.117316 (E_RNA) where: Base-Base interactions energy: -91.512 where: short stacking energy: -75.976 Base-Backbone interact. energy: 2.364 local terms energy: -136.969865 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -46.586 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -1.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -948.710017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.710017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.710017 (E_RNA) where: Base-Base interactions energy: -662.958 where: short stacking energy: -299.774 Base-Backbone interact. energy: -0.350 local terms energy: -285.402219 where: bonds (distance) C4'-P energy: -52.157 bonds (distance) P-C4' energy: -54.788 flat angles C4'-P-C4' energy: -57.634 flat angles P-C4'-P energy: -29.667 tors. eta vs tors. theta energy: -91.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -892.016841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.016841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.016841 (E_RNA) where: Base-Base interactions energy: -622.002 where: short stacking energy: -261.287 Base-Backbone interact. energy: 0.286 local terms energy: -270.300324 where: bonds (distance) C4'-P energy: -53.639 bonds (distance) P-C4' energy: -53.726 flat angles C4'-P-C4' energy: -52.150 flat angles P-C4'-P energy: -33.416 tors. eta vs tors. theta energy: -77.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -874.756314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.756314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.756314 (E_RNA) where: Base-Base interactions energy: -602.515 where: short stacking energy: -269.194 Base-Backbone interact. energy: -0.457 local terms energy: -271.783688 where: bonds (distance) C4'-P energy: -47.418 bonds (distance) P-C4' energy: -42.967 flat angles C4'-P-C4' energy: -58.095 flat angles P-C4'-P energy: -45.459 tors. eta vs tors. theta energy: -77.845 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: 4, replica: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -790.061836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.061836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.061836 (E_RNA) where: Base-Base interactions energy: -542.963 where: short stacking energy: -232.406 Base-Backbone interact. energy: -0.905 local terms energy: -246.193113 where: bonds (distance) C4'-P energy: -44.985 bonds (distance) P-C4' energy: -55.289 flat angles C4'-P-C4' energy: -51.882 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -65.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -766.275923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.275923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.275923 (E_RNA) where: Base-Base interactions energy: -530.610 where: short stacking energy: -228.620 Base-Backbone interact. energy: -2.374 local terms energy: -233.291615 where: bonds (distance) C4'-P energy: -50.055 bonds (distance) P-C4' energy: -34.908 flat angles C4'-P-C4' energy: -50.807 flat angles P-C4'-P energy: -38.707 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: 282 Temperature: 1.150000 Total energy: -627.457060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.457060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.457060 (E_RNA) where: Base-Base interactions energy: -414.807 where: short stacking energy: -173.999 Base-Backbone interact. energy: 3.513 local terms energy: -216.163632 where: bonds (distance) C4'-P energy: -50.668 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -45.595 flat angles P-C4'-P energy: -33.764 tors. eta vs tors. theta energy: -42.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -552.431575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.431575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.431575 (E_RNA) where: Base-Base interactions energy: -351.302 where: short stacking energy: -159.228 Base-Backbone interact. energy: -1.106 local terms energy: -200.023364 where: bonds (distance) C4'-P energy: -49.412 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -55.255 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -33.119 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: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -396.735689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.735689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.735689 (E_RNA) where: Base-Base interactions energy: -212.124 where: short stacking energy: -108.751 Base-Backbone interact. energy: -0.212 local terms energy: -184.399713 where: bonds (distance) C4'-P energy: -46.690 bonds (distance) P-C4' energy: -48.664 flat angles C4'-P-C4' energy: -39.102 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: -20.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -464.990581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.990581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.990581 (E_RNA) where: Base-Base interactions energy: -289.020 where: short stacking energy: -126.560 Base-Backbone interact. energy: -1.540 local terms energy: -174.430849 where: bonds (distance) C4'-P energy: -48.027 bonds (distance) P-C4' energy: -34.131 flat angles C4'-P-C4' energy: -36.943 flat angles P-C4'-P energy: -32.279 tors. eta vs tors. theta energy: -23.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -222.052482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.052482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.052482 (E_RNA) where: Base-Base interactions energy: -81.199 where: short stacking energy: -79.068 Base-Backbone interact. energy: 0.773 local terms energy: -141.627096 where: bonds (distance) C4'-P energy: -40.828 bonds (distance) P-C4' energy: -39.272 flat angles C4'-P-C4' energy: -40.886 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: 1.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -930.948675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.948675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.948675 (E_RNA) where: Base-Base interactions energy: -638.151 where: short stacking energy: -291.673 Base-Backbone interact. energy: -0.456 local terms energy: -292.342069 where: bonds (distance) C4'-P energy: -49.969 bonds (distance) P-C4' energy: -54.368 flat angles C4'-P-C4' energy: -53.533 flat angles P-C4'-P energy: -43.975 tors. eta vs tors. theta energy: -90.497 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: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -874.882209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.882209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.882209 (E_RNA) where: Base-Base interactions energy: -609.875 where: short stacking energy: -248.392 Base-Backbone interact. energy: -0.796 local terms energy: -264.210817 where: bonds (distance) C4'-P energy: -44.481 bonds (distance) P-C4' energy: -54.747 flat angles C4'-P-C4' energy: -52.492 flat angles P-C4'-P energy: -42.405 tors. eta vs tors. theta energy: -70.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -874.417399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.417399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.417399 (E_RNA) where: Base-Base interactions energy: -614.610 where: short stacking energy: -255.192 Base-Backbone interact. energy: 2.215 local terms energy: -262.022529 where: bonds (distance) C4'-P energy: -48.285 bonds (distance) P-C4' energy: -52.708 flat angles C4'-P-C4' energy: -54.468 flat angles P-C4'-P energy: -34.971 tors. eta vs tors. theta energy: -71.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -820.354454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.354454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.354454 (E_RNA) where: Base-Base interactions energy: -555.323 where: short stacking energy: -235.826 Base-Backbone interact. energy: -0.612 local terms energy: -264.419778 where: bonds (distance) C4'-P energy: -54.248 bonds (distance) P-C4' energy: -50.625 flat angles C4'-P-C4' energy: -56.239 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -70.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -788.541302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.541302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.541302 (E_RNA) where: Base-Base interactions energy: -538.410 where: short stacking energy: -225.636 Base-Backbone interact. energy: -2.082 local terms energy: -248.049486 where: bonds (distance) C4'-P energy: -42.350 bonds (distance) P-C4' energy: -52.716 flat angles C4'-P-C4' energy: -53.341 flat angles P-C4'-P energy: -31.559 tors. eta vs tors. theta energy: -68.084 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: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -551.332419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.332419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.332419 (E_RNA) where: Base-Base interactions energy: -350.623 where: short stacking energy: -171.394 Base-Backbone interact. energy: 0.445 local terms energy: -201.154466 where: bonds (distance) C4'-P energy: -44.212 bonds (distance) P-C4' energy: -50.228 flat angles C4'-P-C4' energy: -41.406 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -36.285 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: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -623.526744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.526744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.526744 (E_RNA) where: Base-Base interactions energy: -405.385 where: short stacking energy: -167.644 Base-Backbone interact. energy: -0.232 local terms energy: -217.909589 where: bonds (distance) C4'-P energy: -40.188 bonds (distance) P-C4' energy: -50.579 flat angles C4'-P-C4' energy: -46.645 flat angles P-C4'-P energy: -38.526 tors. eta vs tors. theta energy: -41.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -469.345280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.345280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.345280 (E_RNA) where: Base-Base interactions energy: -275.944 where: short stacking energy: -126.459 Base-Backbone interact. energy: -0.296 local terms energy: -193.105560 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -51.904 flat angles C4'-P-C4' energy: -44.882 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -32.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -445.020208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.020208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.020208 (E_RNA) where: Base-Base interactions energy: -287.862 where: short stacking energy: -130.524 Base-Backbone interact. energy: -4.332 local terms energy: -152.826565 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -38.525 flat angles C4'-P-C4' energy: -37.624 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -19.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -246.215721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.215721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.215721 (E_RNA) where: Base-Base interactions energy: -87.538 where: short stacking energy: -78.476 Base-Backbone interact. energy: -0.966 local terms energy: -157.711901 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -49.894 flat angles C4'-P-C4' energy: -48.365 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: 2.665 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: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -937.156949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.156949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.156949 (E_RNA) where: Base-Base interactions energy: -651.990 where: short stacking energy: -298.480 Base-Backbone interact. energy: -3.143 local terms energy: -282.024526 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -52.333 flat angles C4'-P-C4' energy: -54.125 flat angles P-C4'-P energy: -44.384 tors. eta vs tors. theta energy: -88.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -885.213743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.213743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.213743 (E_RNA) where: Base-Base interactions energy: -607.855 where: short stacking energy: -261.219 Base-Backbone interact. energy: -0.209 local terms energy: -277.149587 where: bonds (distance) C4'-P energy: -54.560 bonds (distance) P-C4' energy: -50.450 flat angles C4'-P-C4' energy: -55.460 flat angles P-C4'-P energy: -42.140 tors. eta vs tors. theta energy: -74.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -868.396818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.396818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.396818 (E_RNA) where: Base-Base interactions energy: -598.176 where: short stacking energy: -248.859 Base-Backbone interact. energy: -0.884 local terms energy: -269.337317 where: bonds (distance) C4'-P energy: -53.218 bonds (distance) P-C4' energy: -52.666 flat angles C4'-P-C4' energy: -52.819 flat angles P-C4'-P energy: -34.951 tors. eta vs tors. theta energy: -75.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -802.841380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.841380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.841380 (E_RNA) where: Base-Base interactions energy: -563.485 where: short stacking energy: -257.873 Base-Backbone interact. energy: -0.967 local terms energy: -238.389180 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -43.822 flat angles C4'-P-C4' energy: -52.001 flat angles P-C4'-P energy: -34.439 tors. eta vs tors. theta energy: -63.859 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: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -793.932223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.932223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.932223 (E_RNA) where: Base-Base interactions energy: -539.989 where: short stacking energy: -224.527 Base-Backbone interact. energy: -0.079 local terms energy: -253.864144 where: bonds (distance) C4'-P energy: -41.670 bonds (distance) P-C4' energy: -56.632 flat angles C4'-P-C4' energy: -56.498 flat angles P-C4'-P energy: -37.823 tors. eta vs tors. theta energy: -61.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -582.911267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.911267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.911267 (E_RNA) where: Base-Base interactions energy: -358.276 where: short stacking energy: -183.180 Base-Backbone interact. energy: 0.056 local terms energy: -224.691782 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -48.930 flat angles C4'-P-C4' energy: -51.073 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -600.403688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.403688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.403688 (E_RNA) where: Base-Base interactions energy: -401.483 where: short stacking energy: -182.529 Base-Backbone interact. energy: 0.429 local terms energy: -199.349629 where: bonds (distance) C4'-P energy: -34.423 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -48.740 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -484.172597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.172597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.172597 (E_RNA) where: Base-Base interactions energy: -304.832 where: short stacking energy: -132.136 Base-Backbone interact. energy: -0.291 local terms energy: -179.049426 where: bonds (distance) C4'-P energy: -50.974 bonds (distance) P-C4' energy: -42.472 flat angles C4'-P-C4' energy: -39.121 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -15.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -442.370059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.370059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.370059 (E_RNA) where: Base-Base interactions energy: -259.858 where: short stacking energy: -145.328 Base-Backbone interact. energy: 0.580 local terms energy: -183.091930 where: bonds (distance) C4'-P energy: -46.049 bonds (distance) P-C4' energy: -50.694 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -21.179 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: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -227.414487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.414487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.414487 (E_RNA) where: Base-Base interactions energy: -91.201 where: short stacking energy: -79.207 Base-Backbone interact. energy: -1.105 local terms energy: -135.108436 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: 8.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -946.060934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.060934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.060934 (E_RNA) where: Base-Base interactions energy: -650.285 where: short stacking energy: -287.353 Base-Backbone interact. energy: -1.182 local terms energy: -294.594111 where: bonds (distance) C4'-P energy: -50.641 bonds (distance) P-C4' energy: -49.032 flat angles C4'-P-C4' energy: -61.486 flat angles P-C4'-P energy: -42.552 tors. eta vs tors. theta energy: -90.883 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: 285 Temperature: 0.950000 Total energy: -895.953145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.953145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.953145 (E_RNA) where: Base-Base interactions energy: -625.660 where: short stacking energy: -275.905 Base-Backbone interact. energy: -0.859 local terms energy: -269.433746 where: bonds (distance) C4'-P energy: -50.658 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -54.652 flat angles P-C4'-P energy: -42.858 tors. eta vs tors. theta energy: -77.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -875.532637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.532637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.532637 (E_RNA) where: Base-Base interactions energy: -600.672 where: short stacking energy: -259.335 Base-Backbone interact. energy: -0.803 local terms energy: -274.057679 where: bonds (distance) C4'-P energy: -49.244 bonds (distance) P-C4' energy: -48.009 flat angles C4'-P-C4' energy: -58.856 flat angles P-C4'-P energy: -44.846 tors. eta vs tors. theta energy: -73.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -823.875267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.875267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.875267 (E_RNA) where: Base-Base interactions energy: -568.027 where: short stacking energy: -234.656 Base-Backbone interact. energy: -2.081 local terms energy: -253.766826 where: bonds (distance) C4'-P energy: -49.802 bonds (distance) P-C4' energy: -45.267 flat angles C4'-P-C4' energy: -55.642 flat angles P-C4'-P energy: -36.127 tors. eta vs tors. theta energy: -66.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -807.441137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.441137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.441137 (E_RNA) where: Base-Base interactions energy: -555.554 where: short stacking energy: -242.063 Base-Backbone interact. energy: -1.267 local terms energy: -250.620332 where: bonds (distance) C4'-P energy: -46.529 bonds (distance) P-C4' energy: -44.759 flat angles C4'-P-C4' energy: -56.198 flat angles P-C4'-P energy: -36.565 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: 6, replica: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -644.171126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.171126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.171126 (E_RNA) where: Base-Base interactions energy: -422.329 where: short stacking energy: -192.714 Base-Backbone interact. energy: -0.246 local terms energy: -221.596051 where: bonds (distance) C4'-P energy: -50.635 bonds (distance) P-C4' energy: -34.750 flat angles C4'-P-C4' energy: -49.408 flat angles P-C4'-P energy: -34.744 tors. eta vs tors. theta energy: -52.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -527.818535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.818535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.818535 (E_RNA) where: Base-Base interactions energy: -338.906 where: short stacking energy: -172.267 Base-Backbone interact. energy: 1.088 local terms energy: -190.000510 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -47.873 flat angles C4'-P-C4' energy: -39.178 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -29.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -442.155898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.155898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.155898 (E_RNA) where: Base-Base interactions energy: -281.784 where: short stacking energy: -147.253 Base-Backbone interact. energy: -1.388 local terms energy: -158.983948 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -38.934 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -24.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -463.348037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.348037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.348037 (E_RNA) where: Base-Base interactions energy: -293.165 where: short stacking energy: -149.127 Base-Backbone interact. energy: -1.562 local terms energy: -168.621163 where: bonds (distance) C4'-P energy: -34.021 bonds (distance) P-C4' energy: -42.655 flat angles C4'-P-C4' energy: -42.407 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -29.246 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: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -231.622398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.622398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.622398 (E_RNA) where: Base-Base interactions energy: -71.965 where: short stacking energy: -64.536 Base-Backbone interact. energy: -1.740 local terms energy: -157.917017 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -34.506 flat angles C4'-P-C4' energy: -42.495 flat angles P-C4'-P energy: -36.116 tors. eta vs tors. theta energy: -5.768 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: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -949.813301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.813301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.813301 (E_RNA) where: Base-Base interactions energy: -657.194 where: short stacking energy: -288.258 Base-Backbone interact. energy: -1.320 local terms energy: -291.299411 where: bonds (distance) C4'-P energy: -53.151 bonds (distance) P-C4' energy: -50.936 flat angles C4'-P-C4' energy: -62.353 flat angles P-C4'-P energy: -35.246 tors. eta vs tors. theta energy: -89.612 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: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -897.839928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.839928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.839928 (E_RNA) where: Base-Base interactions energy: -612.274 where: short stacking energy: -259.084 Base-Backbone interact. energy: -0.066 local terms energy: -285.500675 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -57.076 flat angles C4'-P-C4' energy: -60.699 flat angles P-C4'-P energy: -42.419 tors. eta vs tors. theta energy: -80.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -841.768123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.768123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.768123 (E_RNA) where: Base-Base interactions energy: -588.368 where: short stacking energy: -243.853 Base-Backbone interact. energy: -0.397 local terms energy: -253.003417 where: bonds (distance) C4'-P energy: -52.763 bonds (distance) P-C4' energy: -42.619 flat angles C4'-P-C4' energy: -51.315 flat angles P-C4'-P energy: -41.303 tors. eta vs tors. theta energy: -65.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -839.030508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.030508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.030508 (E_RNA) where: Base-Base interactions energy: -579.140 where: short stacking energy: -249.574 Base-Backbone interact. energy: 0.074 local terms energy: -259.963751 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -51.833 flat angles C4'-P-C4' energy: -54.281 flat angles P-C4'-P energy: -36.432 tors. eta vs tors. theta energy: -73.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -789.626074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.626074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.626074 (E_RNA) where: Base-Base interactions energy: -559.503 where: short stacking energy: -241.272 Base-Backbone interact. energy: -0.234 local terms energy: -229.889359 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -52.975 flat angles P-C4'-P energy: -36.393 tors. eta vs tors. theta energy: -59.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -667.218851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.218851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.218851 (E_RNA) where: Base-Base interactions energy: -434.802 where: short stacking energy: -202.488 Base-Backbone interact. energy: -0.813 local terms energy: -231.603589 where: bonds (distance) C4'-P energy: -50.874 bonds (distance) P-C4' energy: -51.631 flat angles C4'-P-C4' energy: -45.316 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -565.882760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.882760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.882760 (E_RNA) where: Base-Base interactions energy: -362.680 where: short stacking energy: -158.576 Base-Backbone interact. energy: -1.094 local terms energy: -202.108323 where: bonds (distance) C4'-P energy: -49.293 bonds (distance) P-C4' energy: -45.535 flat angles C4'-P-C4' energy: -48.723 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -35.554 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: 286 Temperature: 1.250000 Total energy: -447.186592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.186592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.186592 (E_RNA) where: Base-Base interactions energy: -262.720 where: short stacking energy: -144.310 Base-Backbone interact. energy: -0.259 local terms energy: -184.207751 where: bonds (distance) C4'-P energy: -47.905 bonds (distance) P-C4' energy: -48.838 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -25.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -414.058644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.058644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.058644 (E_RNA) where: Base-Base interactions energy: -249.388 where: short stacking energy: -127.764 Base-Backbone interact. energy: 2.236 local terms energy: -166.907495 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -45.533 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -36.810 tors. eta vs tors. theta energy: -12.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -242.097136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.097136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.097136 (E_RNA) where: Base-Base interactions energy: -94.215 where: short stacking energy: -83.181 Base-Backbone interact. energy: -0.198 local terms energy: -147.684337 where: bonds (distance) C4'-P energy: -41.009 bonds (distance) P-C4' energy: -47.064 flat angles C4'-P-C4' energy: -42.138 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: 3.042 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: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -933.764170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.764170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.764170 (E_RNA) where: Base-Base interactions energy: -647.415 where: short stacking energy: -294.878 Base-Backbone interact. energy: -0.376 local terms energy: -285.972769 where: bonds (distance) C4'-P energy: -50.378 bonds (distance) P-C4' energy: -53.609 flat angles C4'-P-C4' energy: -55.741 flat angles P-C4'-P energy: -37.280 tors. eta vs tors. theta energy: -88.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -900.298854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.298854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.298854 (E_RNA) where: Base-Base interactions energy: -634.796 where: short stacking energy: -251.852 Base-Backbone interact. energy: -1.673 local terms energy: -263.829716 where: bonds (distance) C4'-P energy: -48.668 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -56.397 flat angles P-C4'-P energy: -38.776 tors. eta vs tors. theta energy: -72.127 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: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -834.323160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.323160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.323160 (E_RNA) where: Base-Base interactions energy: -572.949 where: short stacking energy: -237.561 Base-Backbone interact. energy: -1.236 local terms energy: -260.138783 where: bonds (distance) C4'-P energy: -52.342 bonds (distance) P-C4' energy: -46.051 flat angles C4'-P-C4' energy: -56.661 flat angles P-C4'-P energy: -34.042 tors. eta vs tors. theta energy: -71.044 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: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -814.279521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.279521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.279521 (E_RNA) where: Base-Base interactions energy: -569.343 where: short stacking energy: -244.018 Base-Backbone interact. energy: -1.780 local terms energy: -243.156715 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -53.229 flat angles C4'-P-C4' energy: -46.502 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: -72.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -814.052323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.052323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.052323 (E_RNA) where: Base-Base interactions energy: -569.299 where: short stacking energy: -239.957 Base-Backbone interact. energy: -0.991 local terms energy: -243.763077 where: bonds (distance) C4'-P energy: -50.001 bonds (distance) P-C4' energy: -43.578 flat angles C4'-P-C4' energy: -53.929 flat angles P-C4'-P energy: -35.062 tors. eta vs tors. theta energy: -61.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -634.161202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.161202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.161202 (E_RNA) where: Base-Base interactions energy: -411.140 where: short stacking energy: -182.190 Base-Backbone interact. energy: -1.601 local terms energy: -221.420796 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -51.781 flat angles C4'-P-C4' energy: -51.142 flat angles P-C4'-P energy: -36.200 tors. eta vs tors. theta energy: -44.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -551.881474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.881474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.881474 (E_RNA) where: Base-Base interactions energy: -345.638 where: short stacking energy: -151.648 Base-Backbone interact. energy: -1.209 local terms energy: -205.034042 where: bonds (distance) C4'-P energy: -43.983 bonds (distance) P-C4' energy: -51.003 flat angles C4'-P-C4' energy: -46.758 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -28.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -446.115489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.115489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.115489 (E_RNA) where: Base-Base interactions energy: -277.155 where: short stacking energy: -130.972 Base-Backbone interact. energy: -0.807 local terms energy: -168.154219 where: bonds (distance) C4'-P energy: -42.827 bonds (distance) P-C4' energy: -37.516 flat angles C4'-P-C4' energy: -43.890 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -20.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -426.854641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.854641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.854641 (E_RNA) where: Base-Base interactions energy: -253.449 where: short stacking energy: -122.104 Base-Backbone interact. energy: 2.001 local terms energy: -175.406200 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -36.763 flat angles C4'-P-C4' energy: -46.794 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -17.681 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: 10, replica: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -232.449679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.449679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.449679 (E_RNA) where: Base-Base interactions energy: -74.197 where: short stacking energy: -55.339 Base-Backbone interact. energy: -0.601 local terms energy: -157.651845 where: bonds (distance) C4'-P energy: -47.510 bonds (distance) P-C4' energy: -58.055 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: 8.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -921.148353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.148353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.148353 (E_RNA) where: Base-Base interactions energy: -655.156 where: short stacking energy: -269.397 Base-Backbone interact. energy: 0.761 local terms energy: -266.754129 where: bonds (distance) C4'-P energy: -45.489 bonds (distance) P-C4' energy: -51.648 flat angles C4'-P-C4' energy: -56.081 flat angles P-C4'-P energy: -33.615 tors. eta vs tors. theta energy: -79.921 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: 288 Temperature: 0.950000 Total energy: -918.930428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.930428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.930428 (E_RNA) where: Base-Base interactions energy: -616.457 where: short stacking energy: -278.297 Base-Backbone interact. energy: -0.293 local terms energy: -302.180584 where: bonds (distance) C4'-P energy: -51.250 bonds (distance) P-C4' energy: -51.235 flat angles C4'-P-C4' energy: -63.419 flat angles P-C4'-P energy: -47.274 tors. eta vs tors. theta energy: -89.003 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: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -845.190731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.190731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.190731 (E_RNA) where: Base-Base interactions energy: -581.569 where: short stacking energy: -261.032 Base-Backbone interact. energy: -0.460 local terms energy: -263.161978 where: bonds (distance) C4'-P energy: -47.408 bonds (distance) P-C4' energy: -48.267 flat angles C4'-P-C4' energy: -56.233 flat angles P-C4'-P energy: -36.768 tors. eta vs tors. theta energy: -74.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -819.579485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.579485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.579485 (E_RNA) where: Base-Base interactions energy: -564.844 where: short stacking energy: -236.390 Base-Backbone interact. energy: -0.736 local terms energy: -253.999100 where: bonds (distance) C4'-P energy: -53.357 bonds (distance) P-C4' energy: -46.361 flat angles C4'-P-C4' energy: -52.567 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -68.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -809.176908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.176908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.176908 (E_RNA) where: Base-Base interactions energy: -548.647 where: short stacking energy: -242.555 Base-Backbone interact. energy: -0.397 local terms energy: -260.132609 where: bonds (distance) C4'-P energy: -46.306 bonds (distance) P-C4' energy: -56.134 flat angles C4'-P-C4' energy: -49.324 flat angles P-C4'-P energy: -41.242 tors. eta vs tors. theta energy: -67.126 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: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -648.148449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.148449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.148449 (E_RNA) where: Base-Base interactions energy: -413.600 where: short stacking energy: -189.660 Base-Backbone interact. energy: 2.621 local terms energy: -237.169705 where: bonds (distance) C4'-P energy: -48.774 bonds (distance) P-C4' energy: -47.584 flat angles C4'-P-C4' energy: -56.001 flat angles P-C4'-P energy: -34.861 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -590.474013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.474013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.474013 (E_RNA) where: Base-Base interactions energy: -380.731 where: short stacking energy: -179.664 Base-Backbone interact. energy: -1.427 local terms energy: -208.315210 where: bonds (distance) C4'-P energy: -37.680 bonds (distance) P-C4' energy: -38.721 flat angles C4'-P-C4' energy: -46.532 flat angles P-C4'-P energy: -39.367 tors. eta vs tors. theta energy: -46.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -469.462594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.462594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.462594 (E_RNA) where: Base-Base interactions energy: -280.683 where: short stacking energy: -143.977 Base-Backbone interact. energy: -1.432 local terms energy: -187.347218 where: bonds (distance) C4'-P energy: -43.534 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -52.666 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -17.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -421.843916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.843916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.843916 (E_RNA) where: Base-Base interactions energy: -252.249 where: short stacking energy: -122.592 Base-Backbone interact. energy: 2.578 local terms energy: -172.172203 where: bonds (distance) C4'-P energy: -32.979 bonds (distance) P-C4' energy: -49.441 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -19.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -236.993238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.993238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.993238 (E_RNA) where: Base-Base interactions energy: -86.773 where: short stacking energy: -62.995 Base-Backbone interact. energy: -0.549 local terms energy: -149.670907 where: bonds (distance) C4'-P energy: -42.576 bonds (distance) P-C4' energy: -42.582 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -30.192 tors. eta vs tors. theta energy: 0.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -931.897953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.897953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.897953 (E_RNA) where: Base-Base interactions energy: -642.237 where: short stacking energy: -267.731 Base-Backbone interact. energy: -1.564 local terms energy: -288.097794 where: bonds (distance) C4'-P energy: -52.477 bonds (distance) P-C4' energy: -56.296 flat angles C4'-P-C4' energy: -58.043 flat angles P-C4'-P energy: -41.159 tors. eta vs tors. theta energy: -80.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -926.304539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.304539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.304539 (E_RNA) where: Base-Base interactions energy: -651.007 where: short stacking energy: -275.598 Base-Backbone interact. energy: -0.834 local terms energy: -274.463332 where: bonds (distance) C4'-P energy: -47.841 bonds (distance) P-C4' energy: -50.853 flat angles C4'-P-C4' energy: -53.033 flat angles P-C4'-P energy: -37.626 tors. eta vs tors. theta energy: -85.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -823.875416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.875416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.875416 (E_RNA) where: Base-Base interactions energy: -555.448 where: short stacking energy: -237.076 Base-Backbone interact. energy: -2.323 local terms energy: -266.103780 where: bonds (distance) C4'-P energy: -44.990 bonds (distance) P-C4' energy: -59.618 flat angles C4'-P-C4' energy: -56.048 flat angles P-C4'-P energy: -36.790 tors. eta vs tors. theta energy: -68.658 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: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -798.169823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.169823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.169823 (E_RNA) where: Base-Base interactions energy: -563.426 where: short stacking energy: -228.184 Base-Backbone interact. energy: -0.423 local terms energy: -234.321349 where: bonds (distance) C4'-P energy: -35.482 bonds (distance) P-C4' energy: -43.817 flat angles C4'-P-C4' energy: -45.692 flat angles P-C4'-P energy: -42.965 tors. eta vs tors. theta energy: -66.366 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: 5, replica: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -788.667850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.667850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.667850 (E_RNA) where: Base-Base interactions energy: -534.516 where: short stacking energy: -231.412 Base-Backbone interact. energy: -0.301 local terms energy: -253.850381 where: bonds (distance) C4'-P energy: -48.671 bonds (distance) P-C4' energy: -42.601 flat angles C4'-P-C4' energy: -50.862 flat angles P-C4'-P energy: -39.294 tors. eta vs tors. theta energy: -72.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -656.191805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.191805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.191805 (E_RNA) where: Base-Base interactions energy: -422.790 where: short stacking energy: -203.774 Base-Backbone interact. energy: -2.023 local terms energy: -231.378250 where: bonds (distance) C4'-P energy: -53.259 bonds (distance) P-C4' energy: -44.245 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -55.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -611.130700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.130700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.130700 (E_RNA) where: Base-Base interactions energy: -402.556 where: short stacking energy: -177.935 Base-Backbone interact. energy: -1.513 local terms energy: -207.061791 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -45.756 flat angles C4'-P-C4' energy: -44.717 flat angles P-C4'-P energy: -27.469 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: 8, replica: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -445.076261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.076261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.076261 (E_RNA) where: Base-Base interactions energy: -273.402 where: short stacking energy: -130.163 Base-Backbone interact. energy: -0.680 local terms energy: -170.994115 where: bonds (distance) C4'-P energy: -35.578 bonds (distance) P-C4' energy: -47.494 flat angles C4'-P-C4' energy: -40.227 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -19.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -436.966064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.966064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.966064 (E_RNA) where: Base-Base interactions energy: -268.566 where: short stacking energy: -133.846 Base-Backbone interact. energy: -3.820 local terms energy: -164.580234 where: bonds (distance) C4'-P energy: -35.185 bonds (distance) P-C4' energy: -44.786 flat angles C4'-P-C4' energy: -38.008 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -22.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -237.675107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.675107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.675107 (E_RNA) where: Base-Base interactions energy: -88.736 where: short stacking energy: -75.646 Base-Backbone interact. energy: -0.795 local terms energy: -148.144275 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -49.779 flat angles C4'-P-C4' energy: -36.205 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -1.342 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: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -940.576017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.576017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.576017 (E_RNA) where: Base-Base interactions energy: -648.568 where: short stacking energy: -289.311 Base-Backbone interact. energy: -0.171 local terms energy: -291.836980 where: bonds (distance) C4'-P energy: -50.388 bonds (distance) P-C4' energy: -51.834 flat angles C4'-P-C4' energy: -55.412 flat angles P-C4'-P energy: -43.327 tors. eta vs tors. theta energy: -90.875 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: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -900.995857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.995857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.995857 (E_RNA) where: Base-Base interactions energy: -624.086 where: short stacking energy: -259.268 Base-Backbone interact. energy: -0.681 local terms energy: -276.228692 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -55.708 flat angles C4'-P-C4' energy: -57.678 flat angles P-C4'-P energy: -40.428 tors. eta vs tors. theta energy: -74.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -816.962674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.962674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.962674 (E_RNA) where: Base-Base interactions energy: -555.800 where: short stacking energy: -238.100 Base-Backbone interact. energy: -1.488 local terms energy: -259.674339 where: bonds (distance) C4'-P energy: -54.511 bonds (distance) P-C4' energy: -47.865 flat angles C4'-P-C4' energy: -54.219 flat angles P-C4'-P energy: -33.150 tors. eta vs tors. theta energy: -69.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -811.173517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.173517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.173517 (E_RNA) where: Base-Base interactions energy: -562.640 where: short stacking energy: -240.938 Base-Backbone interact. energy: -0.978 local terms energy: -247.555314 where: bonds (distance) C4'-P energy: -44.726 bonds (distance) P-C4' energy: -38.091 flat angles C4'-P-C4' energy: -48.389 flat angles P-C4'-P energy: -40.801 tors. eta vs tors. theta energy: -75.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -779.635521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.635521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.635521 (E_RNA) where: Base-Base interactions energy: -527.391 where: short stacking energy: -236.353 Base-Backbone interact. energy: -1.598 local terms energy: -250.646780 where: bonds (distance) C4'-P energy: -53.041 bonds (distance) P-C4' energy: -49.821 flat angles C4'-P-C4' energy: -59.685 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -66.820 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: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -660.431724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.431724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.431724 (E_RNA) where: Base-Base interactions energy: -434.423 where: short stacking energy: -199.799 Base-Backbone interact. energy: -0.895 local terms energy: -225.113727 where: bonds (distance) C4'-P energy: -44.490 bonds (distance) P-C4' energy: -50.667 flat angles C4'-P-C4' energy: -45.965 flat angles P-C4'-P energy: -34.554 tors. eta vs tors. theta energy: -49.437 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: 7, replica: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -605.592700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.592700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.592700 (E_RNA) where: Base-Base interactions energy: -378.902 where: short stacking energy: -192.279 Base-Backbone interact. energy: -0.627 local terms energy: -226.063880 where: bonds (distance) C4'-P energy: -40.099 bonds (distance) P-C4' energy: -49.931 flat angles C4'-P-C4' energy: -52.869 flat angles P-C4'-P energy: -36.842 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -452.665985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.665985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.665985 (E_RNA) where: Base-Base interactions energy: -270.860 where: short stacking energy: -139.925 Base-Backbone interact. energy: 0.194 local terms energy: -182.000307 where: bonds (distance) C4'-P energy: -49.208 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -43.330 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -22.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -409.228918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.228918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.228918 (E_RNA) where: Base-Base interactions energy: -242.171 where: short stacking energy: -116.303 Base-Backbone interact. energy: -2.431 local terms energy: -164.627540 where: bonds (distance) C4'-P energy: -43.582 bonds (distance) P-C4' energy: -42.758 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -18.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -228.973677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.973677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.973677 (E_RNA) where: Base-Base interactions energy: -86.152 where: short stacking energy: -77.604 Base-Backbone interact. energy: 0.793 local terms energy: -143.615244 where: bonds (distance) C4'-P energy: -40.570 bonds (distance) P-C4' energy: -48.776 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: 1.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -926.907829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.907829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.907829 (E_RNA) where: Base-Base interactions energy: -634.548 where: short stacking energy: -283.473 Base-Backbone interact. energy: -0.762 local terms energy: -291.597773 where: bonds (distance) C4'-P energy: -49.404 bonds (distance) P-C4' energy: -53.307 flat angles C4'-P-C4' energy: -59.519 flat angles P-C4'-P energy: -39.470 tors. eta vs tors. theta energy: -89.898 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: 291 Temperature: 0.950000 Total energy: -906.370412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.370412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.370412 (E_RNA) where: Base-Base interactions energy: -623.226 where: short stacking energy: -261.807 Base-Backbone interact. energy: -2.425 local terms energy: -280.718932 where: bonds (distance) C4'-P energy: -50.598 bonds (distance) P-C4' energy: -56.151 flat angles C4'-P-C4' energy: -59.185 flat angles P-C4'-P energy: -40.173 tors. eta vs tors. theta energy: -74.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -823.899281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.899281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.899281 (E_RNA) where: Base-Base interactions energy: -551.004 where: short stacking energy: -256.567 Base-Backbone interact. energy: -0.100 local terms energy: -272.796150 where: bonds (distance) C4'-P energy: -51.901 bonds (distance) P-C4' energy: -46.417 flat angles C4'-P-C4' energy: -60.736 flat angles P-C4'-P energy: -39.143 tors. eta vs tors. theta energy: -74.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -816.359121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.359121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.359121 (E_RNA) where: Base-Base interactions energy: -573.429 where: short stacking energy: -232.681 Base-Backbone interact. energy: -1.397 local terms energy: -241.532506 where: bonds (distance) C4'-P energy: -45.783 bonds (distance) P-C4' energy: -46.236 flat angles C4'-P-C4' energy: -50.046 flat angles P-C4'-P energy: -35.796 tors. eta vs tors. theta energy: -63.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -789.335240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.335240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.335240 (E_RNA) where: Base-Base interactions energy: -557.656 where: short stacking energy: -214.843 Base-Backbone interact. energy: 4.052 local terms energy: -235.731760 where: bonds (distance) C4'-P energy: -41.171 bonds (distance) P-C4' energy: -45.266 flat angles C4'-P-C4' energy: -46.540 flat angles P-C4'-P energy: -39.247 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: 6, replica: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -613.367707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.367707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.367707 (E_RNA) where: Base-Base interactions energy: -402.945 where: short stacking energy: -179.425 Base-Backbone interact. energy: -0.300 local terms energy: -210.122932 where: bonds (distance) C4'-P energy: -43.157 bonds (distance) P-C4' energy: -52.629 flat angles C4'-P-C4' energy: -47.566 flat angles P-C4'-P energy: -31.636 tors. eta vs tors. theta energy: -35.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -618.060230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.060230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.060230 (E_RNA) where: Base-Base interactions energy: -403.790 where: short stacking energy: -175.981 Base-Backbone interact. energy: 1.875 local terms energy: -216.144534 where: bonds (distance) C4'-P energy: -50.074 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -53.045 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -41.616 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: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -444.155971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.155971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.155971 (E_RNA) where: Base-Base interactions energy: -277.118 where: short stacking energy: -134.873 Base-Backbone interact. energy: -2.253 local terms energy: -164.784947 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -45.710 flat angles C4'-P-C4' energy: -43.497 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -19.239 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: 291 Temperature: 1.300000 Total energy: -403.694997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.694997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.694997 (E_RNA) where: Base-Base interactions energy: -232.232 where: short stacking energy: -118.631 Base-Backbone interact. energy: -0.738 local terms energy: -170.725194 where: bonds (distance) C4'-P energy: -45.314 bonds (distance) P-C4' energy: -35.076 flat angles C4'-P-C4' energy: -37.991 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -20.039 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: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -225.862388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.862388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.862388 (E_RNA) where: Base-Base interactions energy: -75.113 where: short stacking energy: -67.041 Base-Backbone interact. energy: -0.672 local terms energy: -150.077340 where: bonds (distance) C4'-P energy: -46.402 bonds (distance) P-C4' energy: -43.129 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -0.360 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: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -927.841212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.841212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.841212 (E_RNA) where: Base-Base interactions energy: -634.277 where: short stacking energy: -299.047 Base-Backbone interact. energy: -0.231 local terms energy: -293.333399 where: bonds (distance) C4'-P energy: -46.049 bonds (distance) P-C4' energy: -52.768 flat angles C4'-P-C4' energy: -56.687 flat angles P-C4'-P energy: -44.810 tors. eta vs tors. theta energy: -93.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -906.979373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.979373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.979373 (E_RNA) where: Base-Base interactions energy: -638.846 where: short stacking energy: -273.670 Base-Backbone interact. energy: -2.993 local terms energy: -265.141070 where: bonds (distance) C4'-P energy: -53.589 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -56.877 flat angles P-C4'-P energy: -36.146 tors. eta vs tors. theta energy: -74.692 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: 292 Temperature: 1.000000 Total energy: -830.132547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.132547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.132547 (E_RNA) where: Base-Base interactions energy: -563.404 where: short stacking energy: -250.304 Base-Backbone interact. energy: -1.589 local terms energy: -265.139970 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -50.755 flat angles C4'-P-C4' energy: -53.071 flat angles P-C4'-P energy: -38.254 tors. eta vs tors. theta energy: -74.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -824.967791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.967791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.967791 (E_RNA) where: Base-Base interactions energy: -579.590 where: short stacking energy: -253.241 Base-Backbone interact. energy: -0.437 local terms energy: -244.940400 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -50.091 flat angles C4'-P-C4' energy: -56.052 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -63.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -789.377009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.377009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.377009 (E_RNA) where: Base-Base interactions energy: -543.539 where: short stacking energy: -241.001 Base-Backbone interact. energy: -1.752 local terms energy: -244.085679 where: bonds (distance) C4'-P energy: -37.298 bonds (distance) P-C4' energy: -52.409 flat angles C4'-P-C4' energy: -57.817 flat angles P-C4'-P energy: -35.092 tors. eta vs tors. theta energy: -61.471 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: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -603.948844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.948844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.948844 (E_RNA) where: Base-Base interactions energy: -386.202 where: short stacking energy: -162.557 Base-Backbone interact. energy: -0.731 local terms energy: -217.015635 where: bonds (distance) C4'-P energy: -44.082 bonds (distance) P-C4' energy: -51.068 flat angles C4'-P-C4' energy: -49.206 flat angles P-C4'-P energy: -34.328 tors. eta vs tors. theta energy: -38.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -637.747390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.747390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.747390 (E_RNA) where: Base-Base interactions energy: -423.082 where: short stacking energy: -193.435 Base-Backbone interact. energy: -1.191 local terms energy: -213.474464 where: bonds (distance) C4'-P energy: -44.319 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -49.551 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -45.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -437.174853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.174853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.174853 (E_RNA) where: Base-Base interactions energy: -267.278 where: short stacking energy: -150.242 Base-Backbone interact. energy: 0.468 local terms energy: -170.364956 where: bonds (distance) C4'-P energy: -49.597 bonds (distance) P-C4' energy: -35.716 flat angles C4'-P-C4' energy: -45.748 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -19.898 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: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -407.996104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.996104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.996104 (E_RNA) where: Base-Base interactions energy: -235.294 where: short stacking energy: -125.215 Base-Backbone interact. energy: -0.662 local terms energy: -172.040984 where: bonds (distance) C4'-P energy: -38.071 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -47.034 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -25.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -238.499493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.499493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.499493 (E_RNA) where: Base-Base interactions energy: -90.252 where: short stacking energy: -88.533 Base-Backbone interact. energy: -0.477 local terms energy: -147.770060 where: bonds (distance) C4'-P energy: -48.441 bonds (distance) P-C4' energy: -41.311 flat angles C4'-P-C4' energy: -39.770 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -2.753 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: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -946.951874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.951874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.951874 (E_RNA) where: Base-Base interactions energy: -663.354 where: short stacking energy: -285.974 Base-Backbone interact. energy: -0.556 local terms energy: -283.041256 where: bonds (distance) C4'-P energy: -46.319 bonds (distance) P-C4' energy: -52.282 flat angles C4'-P-C4' energy: -55.199 flat angles P-C4'-P energy: -40.481 tors. eta vs tors. theta energy: -88.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -896.832969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.832969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.832969 (E_RNA) where: Base-Base interactions energy: -625.692 where: short stacking energy: -262.431 Base-Backbone interact. energy: -0.214 local terms energy: -270.927243 where: bonds (distance) C4'-P energy: -50.029 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -54.632 flat angles P-C4'-P energy: -38.930 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: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -810.711750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.711750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.711750 (E_RNA) where: Base-Base interactions energy: -557.918 where: short stacking energy: -236.047 Base-Backbone interact. energy: -0.498 local terms energy: -252.296475 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -53.929 flat angles C4'-P-C4' energy: -51.319 flat angles P-C4'-P energy: -37.100 tors. eta vs tors. theta energy: -64.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -803.981088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.981088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.981088 (E_RNA) where: Base-Base interactions energy: -541.909 where: short stacking energy: -234.368 Base-Backbone interact. energy: -1.166 local terms energy: -260.905916 where: bonds (distance) C4'-P energy: -32.686 bonds (distance) P-C4' energy: -57.802 flat angles C4'-P-C4' energy: -57.397 flat angles P-C4'-P energy: -43.291 tors. eta vs tors. theta energy: -69.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -784.477987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.477987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.477987 (E_RNA) where: Base-Base interactions energy: -542.540 where: short stacking energy: -239.341 Base-Backbone interact. energy: -0.782 local terms energy: -241.155413 where: bonds (distance) C4'-P energy: -46.514 bonds (distance) P-C4' energy: -47.385 flat angles C4'-P-C4' energy: -47.621 flat angles P-C4'-P energy: -35.419 tors. eta vs tors. theta energy: -64.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -632.498479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.498479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.498479 (E_RNA) where: Base-Base interactions energy: -414.511 where: short stacking energy: -187.407 Base-Backbone interact. energy: -0.448 local terms energy: -217.539640 where: bonds (distance) C4'-P energy: -46.553 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -48.856 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -646.052034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.052034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.052034 (E_RNA) where: Base-Base interactions energy: -446.542 where: short stacking energy: -198.349 Base-Backbone interact. energy: -0.333 local terms energy: -199.177566 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -46.926 flat angles C4'-P-C4' energy: -38.582 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -512.436489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.436489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.436489 (E_RNA) where: Base-Base interactions energy: -328.599 where: short stacking energy: -152.505 Base-Backbone interact. energy: -1.387 local terms energy: -182.450819 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -46.183 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -23.306 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: 293 Temperature: 1.300000 Total energy: -383.556336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.556336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.556336 (E_RNA) where: Base-Base interactions energy: -224.726 where: short stacking energy: -116.362 Base-Backbone interact. energy: -0.620 local terms energy: -158.210124 where: bonds (distance) C4'-P energy: -39.800 bonds (distance) P-C4' energy: -45.346 flat angles C4'-P-C4' energy: -37.032 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -12.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -265.777071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.777071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.777071 (E_RNA) where: Base-Base interactions energy: -119.847 where: short stacking energy: -78.907 Base-Backbone interact. energy: -0.917 local terms energy: -145.013156 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -44.917 flat angles C4'-P-C4' energy: -41.264 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: 4.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -942.959922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.959922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.959922 (E_RNA) where: Base-Base interactions energy: -652.071 where: short stacking energy: -288.507 Base-Backbone interact. energy: -1.087 local terms energy: -289.802225 where: bonds (distance) C4'-P energy: -55.060 bonds (distance) P-C4' energy: -51.881 flat angles C4'-P-C4' energy: -57.059 flat angles P-C4'-P energy: -40.645 tors. eta vs tors. theta energy: -85.157 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: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -910.141640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.141640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.141640 (E_RNA) where: Base-Base interactions energy: -631.657 where: short stacking energy: -265.132 Base-Backbone interact. energy: -1.945 local terms energy: -276.539324 where: bonds (distance) C4'-P energy: -47.801 bonds (distance) P-C4' energy: -54.219 flat angles C4'-P-C4' energy: -59.244 flat angles P-C4'-P energy: -38.991 tors. eta vs tors. theta energy: -76.284 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: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -823.095228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.095228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.095228 (E_RNA) where: Base-Base interactions energy: -570.399 where: short stacking energy: -248.995 Base-Backbone interact. energy: -0.569 local terms energy: -252.127102 where: bonds (distance) C4'-P energy: -48.048 bonds (distance) P-C4' energy: -48.625 flat angles C4'-P-C4' energy: -52.952 flat angles P-C4'-P energy: -35.865 tors. eta vs tors. theta energy: -66.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -788.242833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.242833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.242833 (E_RNA) where: Base-Base interactions energy: -547.406 where: short stacking energy: -237.851 Base-Backbone interact. energy: -1.260 local terms energy: -239.576468 where: bonds (distance) C4'-P energy: -45.801 bonds (distance) P-C4' energy: -52.816 flat angles C4'-P-C4' energy: -48.132 flat angles P-C4'-P energy: -32.217 tors. eta vs tors. theta energy: -60.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -766.597028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.597028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.597028 (E_RNA) where: Base-Base interactions energy: -525.682 where: short stacking energy: -208.144 Base-Backbone interact. energy: -0.891 local terms energy: -240.024459 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -51.128 flat angles C4'-P-C4' energy: -58.528 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -56.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -661.912541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.912541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.912541 (E_RNA) where: Base-Base interactions energy: -443.176 where: short stacking energy: -194.106 Base-Backbone interact. energy: -0.081 local terms energy: -218.655143 where: bonds (distance) C4'-P energy: -36.355 bonds (distance) P-C4' energy: -54.047 flat angles C4'-P-C4' energy: -56.260 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -627.200823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.200823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.200823 (E_RNA) where: Base-Base interactions energy: -417.193 where: short stacking energy: -205.494 Base-Backbone interact. energy: -1.454 local terms energy: -208.553650 where: bonds (distance) C4'-P energy: -39.954 bonds (distance) P-C4' energy: -37.756 flat angles C4'-P-C4' energy: -47.974 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -55.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -547.902046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.902046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.902046 (E_RNA) where: Base-Base interactions energy: -360.240 where: short stacking energy: -154.354 Base-Backbone interact. energy: -0.964 local terms energy: -186.698687 where: bonds (distance) C4'-P energy: -38.593 bonds (distance) P-C4' energy: -50.191 flat angles C4'-P-C4' energy: -47.888 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -24.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -368.700864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.700864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.700864 (E_RNA) where: Base-Base interactions energy: -207.547 where: short stacking energy: -99.619 Base-Backbone interact. energy: -3.498 local terms energy: -157.655946 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -48.327 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -9.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -266.915800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.915800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.915800 (E_RNA) where: Base-Base interactions energy: -121.071 where: short stacking energy: -88.606 Base-Backbone interact. energy: -1.223 local terms energy: -144.621495 where: bonds (distance) C4'-P energy: -35.242 bonds (distance) P-C4' energy: -50.662 flat angles C4'-P-C4' energy: -48.106 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: 4.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -932.554396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.554396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.554396 (E_RNA) where: Base-Base interactions energy: -649.857 where: short stacking energy: -274.329 Base-Backbone interact. energy: -0.040 local terms energy: -282.656762 where: bonds (distance) C4'-P energy: -50.789 bonds (distance) P-C4' energy: -54.000 flat angles C4'-P-C4' energy: -52.029 flat angles P-C4'-P energy: -41.113 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: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -917.056743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.056743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.056743 (E_RNA) where: Base-Base interactions energy: -642.110 where: short stacking energy: -265.845 Base-Backbone interact. energy: -0.020 local terms energy: -274.927059 where: bonds (distance) C4'-P energy: -53.335 bonds (distance) P-C4' energy: -51.509 flat angles C4'-P-C4' energy: -54.711 flat angles P-C4'-P energy: -37.468 tors. eta vs tors. theta energy: -77.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -811.592226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.592226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.592226 (E_RNA) where: Base-Base interactions energy: -567.158 where: short stacking energy: -245.980 Base-Backbone interact. energy: -0.730 local terms energy: -243.703754 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -48.720 flat angles C4'-P-C4' energy: -53.120 flat angles P-C4'-P energy: -38.005 tors. eta vs tors. theta energy: -67.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -796.522505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.522505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.522505 (E_RNA) where: Base-Base interactions energy: -545.097 where: short stacking energy: -223.996 Base-Backbone interact. energy: 3.684 local terms energy: -255.109552 where: bonds (distance) C4'-P energy: -47.729 bonds (distance) P-C4' energy: -45.576 flat angles C4'-P-C4' energy: -55.675 flat angles P-C4'-P energy: -38.796 tors. eta vs tors. theta energy: -67.333 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: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -769.311490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.311490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.311490 (E_RNA) where: Base-Base interactions energy: -542.641 where: short stacking energy: -231.539 Base-Backbone interact. energy: -0.782 local terms energy: -225.888412 where: bonds (distance) C4'-P energy: -48.060 bonds (distance) P-C4' energy: -40.966 flat angles C4'-P-C4' energy: -52.146 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -61.967 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: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -663.881622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.881622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.881622 (E_RNA) where: Base-Base interactions energy: -453.371 where: short stacking energy: -188.881 Base-Backbone interact. energy: 5.074 local terms energy: -215.584306 where: bonds (distance) C4'-P energy: -50.725 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -47.811 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -641.694550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.694550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.694550 (E_RNA) where: Base-Base interactions energy: -430.870 where: short stacking energy: -192.660 Base-Backbone interact. energy: -1.294 local terms energy: -209.530263 where: bonds (distance) C4'-P energy: -35.275 bonds (distance) P-C4' energy: -44.878 flat angles C4'-P-C4' energy: -45.915 flat angles P-C4'-P energy: -37.333 tors. eta vs tors. theta energy: -46.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -602.130777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.130777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.130777 (E_RNA) where: Base-Base interactions energy: -395.572 where: short stacking energy: -172.483 Base-Backbone interact. energy: -1.009 local terms energy: -205.549979 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -49.657 flat angles C4'-P-C4' energy: -47.703 flat angles P-C4'-P energy: -34.306 tors. eta vs tors. theta energy: -31.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -428.991702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.991702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.991702 (E_RNA) where: Base-Base interactions energy: -235.121 where: short stacking energy: -123.244 Base-Backbone interact. energy: -1.322 local terms energy: -192.548888 where: bonds (distance) C4'-P energy: -52.021 bonds (distance) P-C4' energy: -45.250 flat angles C4'-P-C4' energy: -39.886 flat angles P-C4'-P energy: -30.461 tors. eta vs tors. theta energy: -24.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -254.960823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.960823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.960823 (E_RNA) where: Base-Base interactions energy: -118.105 where: short stacking energy: -73.669 Base-Backbone interact. energy: 2.110 local terms energy: -138.965535 where: bonds (distance) C4'-P energy: -33.017 bonds (distance) P-C4' energy: -51.194 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: 6.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -908.099019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.099019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.099019 (E_RNA) where: Base-Base interactions energy: -619.448 where: short stacking energy: -264.422 Base-Backbone interact. energy: -3.323 local terms energy: -285.327905 where: bonds (distance) C4'-P energy: -48.000 bonds (distance) P-C4' energy: -58.001 flat angles C4'-P-C4' energy: -60.933 flat angles P-C4'-P energy: -36.819 tors. eta vs tors. theta energy: -81.575 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: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -915.128380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.128380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.128380 (E_RNA) where: Base-Base interactions energy: -634.635 where: short stacking energy: -270.442 Base-Backbone interact. energy: -0.814 local terms energy: -279.679405 where: bonds (distance) C4'-P energy: -49.474 bonds (distance) P-C4' energy: -46.999 flat angles C4'-P-C4' energy: -57.451 flat angles P-C4'-P energy: -40.956 tors. eta vs tors. theta energy: -84.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -824.396119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.396119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.396119 (E_RNA) where: Base-Base interactions energy: -560.184 where: short stacking energy: -239.654 Base-Backbone interact. energy: -1.173 local terms energy: -263.039054 where: bonds (distance) C4'-P energy: -46.687 bonds (distance) P-C4' energy: -58.307 flat angles C4'-P-C4' energy: -50.973 flat angles P-C4'-P energy: -42.845 tors. eta vs tors. theta energy: -64.227 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: 4, replica: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -807.772808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.772808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.772808 (E_RNA) where: Base-Base interactions energy: -542.523 where: short stacking energy: -243.613 Base-Backbone interact. energy: -1.478 local terms energy: -263.772030 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -50.420 flat angles C4'-P-C4' energy: -57.122 flat angles P-C4'-P energy: -37.713 tors. eta vs tors. theta energy: -72.639 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: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -782.758909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.758909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.758909 (E_RNA) where: Base-Base interactions energy: -534.540 where: short stacking energy: -230.756 Base-Backbone interact. energy: -1.299 local terms energy: -246.920617 where: bonds (distance) C4'-P energy: -40.831 bonds (distance) P-C4' energy: -51.624 flat angles C4'-P-C4' energy: -57.157 flat angles P-C4'-P energy: -33.903 tors. eta vs tors. theta energy: -63.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -675.290346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.290346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.290346 (E_RNA) where: Base-Base interactions energy: -448.289 where: short stacking energy: -186.673 Base-Backbone interact. energy: -1.802 local terms energy: -225.199539 where: bonds (distance) C4'-P energy: -39.352 bonds (distance) P-C4' energy: -45.796 flat angles C4'-P-C4' energy: -55.687 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -51.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -608.742928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.742928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.742928 (E_RNA) where: Base-Base interactions energy: -386.484 where: short stacking energy: -171.059 Base-Backbone interact. energy: -0.413 local terms energy: -221.845832 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -48.078 flat angles C4'-P-C4' energy: -53.441 flat angles P-C4'-P energy: -29.992 tors. eta vs tors. theta energy: -44.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -578.623490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.623490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.623490 (E_RNA) where: Base-Base interactions energy: -376.391 where: short stacking energy: -167.219 Base-Backbone interact. energy: -1.190 local terms energy: -201.042958 where: bonds (distance) C4'-P energy: -41.353 bonds (distance) P-C4' energy: -46.249 flat angles C4'-P-C4' energy: -47.330 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -32.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -402.907797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.907797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.907797 (E_RNA) where: Base-Base interactions energy: -237.696 where: short stacking energy: -112.508 Base-Backbone interact. energy: -0.939 local terms energy: -164.273363 where: bonds (distance) C4'-P energy: -47.962 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -45.037 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -7.182 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: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -254.771827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.771827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.771827 (E_RNA) where: Base-Base interactions energy: -112.588 where: short stacking energy: -83.083 Base-Backbone interact. energy: 4.785 local terms energy: -146.969299 where: bonds (distance) C4'-P energy: -42.216 bonds (distance) P-C4' energy: -52.689 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -25.108 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: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -913.190036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.190036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.190036 (E_RNA) where: Base-Base interactions energy: -637.039 where: short stacking energy: -270.617 Base-Backbone interact. energy: -3.037 local terms energy: -273.113274 where: bonds (distance) C4'-P energy: -50.266 bonds (distance) P-C4' energy: -49.616 flat angles C4'-P-C4' energy: -56.736 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -82.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -913.481651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.481651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.481651 (E_RNA) where: Base-Base interactions energy: -632.841 where: short stacking energy: -276.182 Base-Backbone interact. energy: -1.479 local terms energy: -279.162153 where: bonds (distance) C4'-P energy: -41.917 bonds (distance) P-C4' energy: -51.941 flat angles C4'-P-C4' energy: -58.081 flat angles P-C4'-P energy: -38.069 tors. eta vs tors. theta energy: -89.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -825.238567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.238567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.238567 (E_RNA) where: Base-Base interactions energy: -575.788 where: short stacking energy: -251.013 Base-Backbone interact. energy: 0.180 local terms energy: -249.630657 where: bonds (distance) C4'-P energy: -34.588 bonds (distance) P-C4' energy: -51.354 flat angles C4'-P-C4' energy: -51.436 flat angles P-C4'-P energy: -42.128 tors. eta vs tors. theta energy: -70.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -811.156052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.156052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.156052 (E_RNA) where: Base-Base interactions energy: -549.124 where: short stacking energy: -246.201 Base-Backbone interact. energy: -1.384 local terms energy: -260.648408 where: bonds (distance) C4'-P energy: -43.452 bonds (distance) P-C4' energy: -47.541 flat angles C4'-P-C4' energy: -55.397 flat angles P-C4'-P energy: -41.107 tors. eta vs tors. theta energy: -73.151 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: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -786.458132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.458132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.458132 (E_RNA) where: Base-Base interactions energy: -545.073 where: short stacking energy: -226.121 Base-Backbone interact. energy: 1.376 local terms energy: -242.760728 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -56.942 flat angles C4'-P-C4' energy: -45.861 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -67.746 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: 297 Temperature: 1.150000 Total energy: -677.759436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.759436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.759436 (E_RNA) where: Base-Base interactions energy: -451.037 where: short stacking energy: -195.318 Base-Backbone interact. energy: -1.216 local terms energy: -225.506431 where: bonds (distance) C4'-P energy: -42.046 bonds (distance) P-C4' energy: -43.752 flat angles C4'-P-C4' energy: -49.170 flat angles P-C4'-P energy: -38.170 tors. eta vs tors. theta energy: -52.368 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: 297 Temperature: 1.200000 Total energy: -593.580108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.580108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.580108 (E_RNA) where: Base-Base interactions energy: -386.445 where: short stacking energy: -166.435 Base-Backbone interact. energy: -0.166 local terms energy: -206.969350 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -49.707 flat angles P-C4'-P energy: -29.839 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: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -555.355230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.355230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.355230 (E_RNA) where: Base-Base interactions energy: -353.568 where: short stacking energy: -155.342 Base-Backbone interact. energy: 0.143 local terms energy: -201.929448 where: bonds (distance) C4'-P energy: -54.978 bonds (distance) P-C4' energy: -39.562 flat angles C4'-P-C4' energy: -45.209 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -34.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -406.712078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.712078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.712078 (E_RNA) where: Base-Base interactions energy: -252.036 where: short stacking energy: -102.862 Base-Backbone interact. energy: -1.484 local terms energy: -153.191915 where: bonds (distance) C4'-P energy: -48.953 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -3.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -238.313526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.313526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.313526 (E_RNA) where: Base-Base interactions energy: -101.124 where: short stacking energy: -84.670 Base-Backbone interact. energy: -0.412 local terms energy: -136.776839 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -43.001 flat angles C4'-P-C4' energy: -41.982 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -0.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -908.435853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.435853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.435853 (E_RNA) where: Base-Base interactions energy: -631.234 where: short stacking energy: -269.778 Base-Backbone interact. energy: -1.915 local terms energy: -275.286119 where: bonds (distance) C4'-P energy: -52.639 bonds (distance) P-C4' energy: -51.446 flat angles C4'-P-C4' energy: -53.579 flat angles P-C4'-P energy: -40.786 tors. eta vs tors. theta energy: -76.836 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: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -909.563984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.563984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.563984 (E_RNA) where: Base-Base interactions energy: -621.677 where: short stacking energy: -268.880 Base-Backbone interact. energy: -0.411 local terms energy: -287.475752 where: bonds (distance) C4'-P energy: -48.242 bonds (distance) P-C4' energy: -57.775 flat angles C4'-P-C4' energy: -58.434 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -89.217 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: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -819.002672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.002672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.002672 (E_RNA) where: Base-Base interactions energy: -560.784 where: short stacking energy: -238.379 Base-Backbone interact. energy: -0.622 local terms energy: -257.596405 where: bonds (distance) C4'-P energy: -43.268 bonds (distance) P-C4' energy: -51.685 flat angles C4'-P-C4' energy: -54.841 flat angles P-C4'-P energy: -36.099 tors. eta vs tors. theta energy: -71.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -797.138958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.138958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.138958 (E_RNA) where: Base-Base interactions energy: -531.918 where: short stacking energy: -237.106 Base-Backbone interact. energy: 1.458 local terms energy: -266.678329 where: bonds (distance) C4'-P energy: -49.963 bonds (distance) P-C4' energy: -49.947 flat angles C4'-P-C4' energy: -60.987 flat angles P-C4'-P energy: -36.606 tors. eta vs tors. theta energy: -69.175 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: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -786.588086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.588086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.588086 (E_RNA) where: Base-Base interactions energy: -545.062 where: short stacking energy: -243.983 Base-Backbone interact. energy: -0.968 local terms energy: -240.558206 where: bonds (distance) C4'-P energy: -37.586 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -54.891 flat angles P-C4'-P energy: -34.720 tors. eta vs tors. theta energy: -69.774 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: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -646.523353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.523353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.523353 (E_RNA) where: Base-Base interactions energy: -432.809 where: short stacking energy: -184.411 Base-Backbone interact. energy: -0.638 local terms energy: -213.076347 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -49.296 flat angles C4'-P-C4' energy: -42.178 flat angles P-C4'-P energy: -30.735 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -591.392418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.392418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.392418 (E_RNA) where: Base-Base interactions energy: -393.123 where: short stacking energy: -163.040 Base-Backbone interact. energy: -0.547 local terms energy: -197.721722 where: bonds (distance) C4'-P energy: -34.334 bonds (distance) P-C4' energy: -46.303 flat angles C4'-P-C4' energy: -43.770 flat angles P-C4'-P energy: -29.519 tors. eta vs tors. theta energy: -43.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -564.129865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.129865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.129865 (E_RNA) where: Base-Base interactions energy: -361.135 where: short stacking energy: -166.593 Base-Backbone interact. energy: -2.224 local terms energy: -200.770122 where: bonds (distance) C4'-P energy: -43.464 bonds (distance) P-C4' energy: -47.149 flat angles C4'-P-C4' energy: -50.350 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -32.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -380.504505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.504505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.504505 (E_RNA) where: Base-Base interactions energy: -211.223 where: short stacking energy: -113.551 Base-Backbone interact. energy: 1.450 local terms energy: -170.730727 where: bonds (distance) C4'-P energy: -43.674 bonds (distance) P-C4' energy: -49.982 flat angles C4'-P-C4' energy: -37.282 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -27.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -230.214665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.214665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.214665 (E_RNA) where: Base-Base interactions energy: -98.292 where: short stacking energy: -77.480 Base-Backbone interact. energy: 1.855 local terms energy: -133.777799 where: bonds (distance) C4'-P energy: -47.464 bonds (distance) P-C4' energy: -37.403 flat angles C4'-P-C4' energy: -38.900 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: 7.174 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: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -903.954251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.954251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.954251 (E_RNA) where: Base-Base interactions energy: -610.318 where: short stacking energy: -271.757 Base-Backbone interact. energy: 0.564 local terms energy: -294.199587 where: bonds (distance) C4'-P energy: -52.756 bonds (distance) P-C4' energy: -52.397 flat angles C4'-P-C4' energy: -62.043 flat angles P-C4'-P energy: -41.944 tors. eta vs tors. theta energy: -85.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -901.657383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.657383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.657383 (E_RNA) where: Base-Base interactions energy: -610.823 where: short stacking energy: -264.550 Base-Backbone interact. energy: -0.155 local terms energy: -290.679025 where: bonds (distance) C4'-P energy: -54.855 bonds (distance) P-C4' energy: -57.404 flat angles C4'-P-C4' energy: -54.443 flat angles P-C4'-P energy: -38.907 tors. eta vs tors. theta energy: -85.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -816.440210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.440210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.440210 (E_RNA) where: Base-Base interactions energy: -573.835 where: short stacking energy: -232.401 Base-Backbone interact. energy: -0.976 local terms energy: -241.629461 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -49.708 flat angles C4'-P-C4' energy: -45.681 flat angles P-C4'-P energy: -37.635 tors. eta vs tors. theta energy: -65.796 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: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -815.509001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.509001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.509001 (E_RNA) where: Base-Base interactions energy: -546.168 where: short stacking energy: -248.495 Base-Backbone interact. energy: -2.081 local terms energy: -267.260528 where: bonds (distance) C4'-P energy: -50.679 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -59.957 flat angles P-C4'-P energy: -40.844 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: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -777.406559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.406559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.406559 (E_RNA) where: Base-Base interactions energy: -540.919 where: short stacking energy: -237.616 Base-Backbone interact. energy: -0.307 local terms energy: -236.180031 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -48.612 flat angles C4'-P-C4' energy: -48.366 flat angles P-C4'-P energy: -30.522 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: 6, replica: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -675.573574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.573574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.573574 (E_RNA) where: Base-Base interactions energy: -439.438 where: short stacking energy: -185.279 Base-Backbone interact. energy: 0.613 local terms energy: -236.749051 where: bonds (distance) C4'-P energy: -49.192 bonds (distance) P-C4' energy: -54.315 flat angles C4'-P-C4' energy: -54.586 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -610.445995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.445995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.445995 (E_RNA) where: Base-Base interactions energy: -396.872 where: short stacking energy: -198.048 Base-Backbone interact. energy: -1.114 local terms energy: -212.460025 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -45.436 flat angles C4'-P-C4' energy: -40.992 flat angles P-C4'-P energy: -30.304 tors. eta vs tors. theta energy: -53.713 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: 8, replica: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -587.042427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.042427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.042427 (E_RNA) where: Base-Base interactions energy: -410.952 where: short stacking energy: -165.761 Base-Backbone interact. energy: 4.732 local terms energy: -180.823176 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -41.163 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -41.656 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: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -354.755846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.755846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.755846 (E_RNA) where: Base-Base interactions energy: -183.418 where: short stacking energy: -100.440 Base-Backbone interact. energy: -1.389 local terms energy: -169.948923 where: bonds (distance) C4'-P energy: -40.222 bonds (distance) P-C4' energy: -41.671 flat angles C4'-P-C4' energy: -49.845 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -11.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -236.905606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.905606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.905606 (E_RNA) where: Base-Base interactions energy: -87.591 where: short stacking energy: -54.943 Base-Backbone interact. energy: -1.065 local terms energy: -148.249188 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -38.206 flat angles C4'-P-C4' energy: -47.045 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: 6.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -935.274216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.274216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.274216 (E_RNA) where: Base-Base interactions energy: -647.490 where: short stacking energy: -276.135 Base-Backbone interact. energy: -0.845 local terms energy: -286.938810 where: bonds (distance) C4'-P energy: -54.597 bonds (distance) P-C4' energy: -54.452 flat angles C4'-P-C4' energy: -54.259 flat angles P-C4'-P energy: -44.411 tors. eta vs tors. theta energy: -79.219 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: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -899.790020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.790020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.790020 (E_RNA) where: Base-Base interactions energy: -625.086 where: short stacking energy: -273.803 Base-Backbone interact. energy: 0.221 local terms energy: -274.924523 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -53.149 flat angles C4'-P-C4' energy: -61.322 flat angles P-C4'-P energy: -34.910 tors. eta vs tors. theta energy: -82.469 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: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -817.239678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.239678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.239678 (E_RNA) where: Base-Base interactions energy: -552.348 where: short stacking energy: -231.609 Base-Backbone interact. energy: 0.525 local terms energy: -265.417085 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -55.237 flat angles C4'-P-C4' energy: -57.259 flat angles P-C4'-P energy: -37.114 tors. eta vs tors. theta energy: -67.092 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: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -819.307295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.307295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.307295 (E_RNA) where: Base-Base interactions energy: -559.882 where: short stacking energy: -238.200 Base-Backbone interact. energy: 0.390 local terms energy: -259.814489 where: bonds (distance) C4'-P energy: -45.451 bonds (distance) P-C4' energy: -59.056 flat angles C4'-P-C4' energy: -49.585 flat angles P-C4'-P energy: -41.432 tors. eta vs tors. theta energy: -64.291 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: 300 Temperature: 1.100000 Total energy: -760.542027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.542027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.542027 (E_RNA) where: Base-Base interactions energy: -506.306 where: short stacking energy: -216.229 Base-Backbone interact. energy: -1.922 local terms energy: -252.313434 where: bonds (distance) C4'-P energy: -51.213 bonds (distance) P-C4' energy: -42.758 flat angles C4'-P-C4' energy: -54.050 flat angles P-C4'-P energy: -38.943 tors. eta vs tors. theta energy: -65.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -637.781358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.781358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.781358 (E_RNA) where: Base-Base interactions energy: -421.595 where: short stacking energy: -193.401 Base-Backbone interact. energy: -1.327 local terms energy: -214.859301 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -46.607 flat angles C4'-P-C4' energy: -53.763 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -56.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -621.062474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.062474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.062474 (E_RNA) where: Base-Base interactions energy: -410.361 where: short stacking energy: -200.639 Base-Backbone interact. energy: 0.551 local terms energy: -211.252115 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -35.598 flat angles C4'-P-C4' energy: -47.501 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: -53.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -545.477915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.477915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.477915 (E_RNA) where: Base-Base interactions energy: -357.535 where: short stacking energy: -140.494 Base-Backbone interact. energy: 2.895 local terms energy: -190.837223 where: bonds (distance) C4'-P energy: -46.286 bonds (distance) P-C4' energy: -45.289 flat angles C4'-P-C4' energy: -49.417 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -22.692 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: 300 Temperature: 1.300000 Total energy: -365.731310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.731310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.731310 (E_RNA) where: Base-Base interactions energy: -194.281 where: short stacking energy: -107.130 Base-Backbone interact. energy: 2.459 local terms energy: -173.910235 where: bonds (distance) C4'-P energy: -36.033 bonds (distance) P-C4' energy: -44.180 flat angles C4'-P-C4' energy: -46.364 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -14.739 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: 10, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -234.093400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.093400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.093400 (E_RNA) where: Base-Base interactions energy: -87.353 where: short stacking energy: -67.190 Base-Backbone interact. energy: -1.323 local terms energy: -145.418135 where: bonds (distance) C4'-P energy: -37.804 bonds (distance) P-C4' energy: -38.373 flat angles C4'-P-C4' energy: -42.678 flat angles P-C4'-P energy: -30.941 tors. eta vs tors. theta energy: 4.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -949.599736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.599736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.599736 (E_RNA) where: Base-Base interactions energy: -673.584 where: short stacking energy: -281.011 Base-Backbone interact. energy: -0.219 local terms energy: -275.796390 where: bonds (distance) C4'-P energy: -48.836 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -58.060 flat angles P-C4'-P energy: -42.284 tors. eta vs tors. theta energy: -79.048 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: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -896.072540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.072540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.072540 (E_RNA) where: Base-Base interactions energy: -616.893 where: short stacking energy: -259.873 Base-Backbone interact. energy: -2.064 local terms energy: -277.114593 where: bonds (distance) C4'-P energy: -55.986 bonds (distance) P-C4' energy: -46.582 flat angles C4'-P-C4' energy: -55.921 flat angles P-C4'-P energy: -41.048 tors. eta vs tors. theta energy: -77.578 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: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -830.608768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.608768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.608768 (E_RNA) where: Base-Base interactions energy: -569.229 where: short stacking energy: -254.590 Base-Backbone interact. energy: -0.897 local terms energy: -260.482570 where: bonds (distance) C4'-P energy: -45.945 bonds (distance) P-C4' energy: -49.859 flat angles C4'-P-C4' energy: -54.621 flat angles P-C4'-P energy: -33.435 tors. eta vs tors. theta energy: -76.622 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: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -810.371530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.371530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.371530 (E_RNA) where: Base-Base interactions energy: -560.096 where: short stacking energy: -252.556 Base-Backbone interact. energy: -0.926 local terms energy: -249.349487 where: bonds (distance) C4'-P energy: -47.838 bonds (distance) P-C4' energy: -39.081 flat angles C4'-P-C4' energy: -57.780 flat angles P-C4'-P energy: -36.438 tors. eta vs tors. theta energy: -68.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -774.735989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.735989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.735989 (E_RNA) where: Base-Base interactions energy: -530.370 where: short stacking energy: -219.072 Base-Backbone interact. energy: 0.364 local terms energy: -244.729992 where: bonds (distance) C4'-P energy: -43.960 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -56.033 flat angles P-C4'-P energy: -40.306 tors. eta vs tors. theta energy: -59.726 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: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -653.608069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.608069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.608069 (E_RNA) where: Base-Base interactions energy: -438.947 where: short stacking energy: -197.473 Base-Backbone interact. energy: -1.266 local terms energy: -213.394653 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -49.303 flat angles C4'-P-C4' energy: -45.609 flat angles P-C4'-P energy: -35.093 tors. eta vs tors. theta energy: -43.503 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: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -597.447158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.447158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.447158 (E_RNA) where: Base-Base interactions energy: -385.178 where: short stacking energy: -181.164 Base-Backbone interact. energy: 1.711 local terms energy: -213.980309 where: bonds (distance) C4'-P energy: -46.378 bonds (distance) P-C4' energy: -37.773 flat angles C4'-P-C4' energy: -46.999 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -50.508 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: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -534.243197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.243197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.243197 (E_RNA) where: Base-Base interactions energy: -338.934 where: short stacking energy: -156.912 Base-Backbone interact. energy: -0.593 local terms energy: -194.715885 where: bonds (distance) C4'-P energy: -50.933 bonds (distance) P-C4' energy: -47.691 flat angles C4'-P-C4' energy: -42.751 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -33.610 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: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -374.612038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.612038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.612038 (E_RNA) where: Base-Base interactions energy: -208.333 where: short stacking energy: -105.592 Base-Backbone interact. energy: -1.190 local terms energy: -165.088997 where: bonds (distance) C4'-P energy: -47.734 bonds (distance) P-C4' energy: -38.342 flat angles C4'-P-C4' energy: -41.354 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -12.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -235.258149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.258149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.258149 (E_RNA) where: Base-Base interactions energy: -102.564 where: short stacking energy: -88.477 Base-Backbone interact. energy: 1.698 local terms energy: -134.392036 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -42.883 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -1.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -929.050222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.050222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.050222 (E_RNA) where: Base-Base interactions energy: -650.639 where: short stacking energy: -275.008 Base-Backbone interact. energy: -0.295 local terms energy: -278.116291 where: bonds (distance) C4'-P energy: -51.058 bonds (distance) P-C4' energy: -53.611 flat angles C4'-P-C4' energy: -53.815 flat angles P-C4'-P energy: -35.832 tors. eta vs tors. theta energy: -83.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -901.965519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.965519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.965519 (E_RNA) where: Base-Base interactions energy: -626.280 where: short stacking energy: -260.178 Base-Backbone interact. energy: -1.576 local terms energy: -274.109191 where: bonds (distance) C4'-P energy: -46.273 bonds (distance) P-C4' energy: -51.730 flat angles C4'-P-C4' energy: -55.741 flat angles P-C4'-P energy: -41.878 tors. eta vs tors. theta energy: -78.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -836.707965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.707965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.707965 (E_RNA) where: Base-Base interactions energy: -578.420 where: short stacking energy: -251.678 Base-Backbone interact. energy: 2.356 local terms energy: -260.643854 where: bonds (distance) C4'-P energy: -50.671 bonds (distance) P-C4' energy: -52.386 flat angles C4'-P-C4' energy: -51.562 flat angles P-C4'-P energy: -36.334 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: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -845.141940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.141940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.141940 (E_RNA) where: Base-Base interactions energy: -596.897 where: short stacking energy: -250.198 Base-Backbone interact. energy: -0.321 local terms energy: -247.923693 where: bonds (distance) C4'-P energy: -44.730 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -54.314 flat angles P-C4'-P energy: -39.112 tors. eta vs tors. theta energy: -77.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -768.276725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.276725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.276725 (E_RNA) where: Base-Base interactions energy: -518.819 where: short stacking energy: -215.898 Base-Backbone interact. energy: -0.474 local terms energy: -248.984339 where: bonds (distance) C4'-P energy: -49.580 bonds (distance) P-C4' energy: -50.589 flat angles C4'-P-C4' energy: -51.827 flat angles P-C4'-P energy: -39.450 tors. eta vs tors. theta energy: -57.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -647.143965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.143965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.143965 (E_RNA) where: Base-Base interactions energy: -424.198 where: short stacking energy: -199.768 Base-Backbone interact. energy: -1.411 local terms energy: -221.535637 where: bonds (distance) C4'-P energy: -41.878 bonds (distance) P-C4' energy: -45.713 flat angles C4'-P-C4' energy: -53.831 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -52.107 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: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -525.603167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.603167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.603167 (E_RNA) where: Base-Base interactions energy: -353.589 where: short stacking energy: -148.885 Base-Backbone interact. energy: 2.803 local terms energy: -174.816487 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -48.728 flat angles C4'-P-C4' energy: -40.541 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -26.405 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: 8, replica: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -531.322854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.322854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.322854 (E_RNA) where: Base-Base interactions energy: -323.762 where: short stacking energy: -149.001 Base-Backbone interact. energy: 1.397 local terms energy: -208.957867 where: bonds (distance) C4'-P energy: -51.449 bonds (distance) P-C4' energy: -49.636 flat angles C4'-P-C4' energy: -44.981 flat angles P-C4'-P energy: -30.431 tors. eta vs tors. theta energy: -32.461 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: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -420.014876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.014876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.014876 (E_RNA) where: Base-Base interactions energy: -253.315 where: short stacking energy: -129.557 Base-Backbone interact. energy: 0.518 local terms energy: -167.218146 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -37.602 flat angles C4'-P-C4' energy: -45.977 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -22.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -213.955946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.955946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.955946 (E_RNA) where: Base-Base interactions energy: -59.786 where: short stacking energy: -50.736 Base-Backbone interact. energy: 0.181 local terms energy: -154.350868 where: bonds (distance) C4'-P energy: -46.791 bonds (distance) P-C4' energy: -50.952 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -1.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -924.058099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.058099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.058099 (E_RNA) where: Base-Base interactions energy: -639.356 where: short stacking energy: -281.630 Base-Backbone interact. energy: -0.695 local terms energy: -284.006583 where: bonds (distance) C4'-P energy: -49.804 bonds (distance) P-C4' energy: -47.004 flat angles C4'-P-C4' energy: -56.728 flat angles P-C4'-P energy: -42.639 tors. eta vs tors. theta energy: -87.830 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: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -905.050707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.050707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.050707 (E_RNA) where: Base-Base interactions energy: -623.404 where: short stacking energy: -248.128 Base-Backbone interact. energy: -0.723 local terms energy: -280.924114 where: bonds (distance) C4'-P energy: -45.731 bonds (distance) P-C4' energy: -55.622 flat angles C4'-P-C4' energy: -60.862 flat angles P-C4'-P energy: -38.253 tors. eta vs tors. theta energy: -80.456 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: 303 Temperature: 1.000000 Total energy: -830.332431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.332431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.332431 (E_RNA) where: Base-Base interactions energy: -566.559 where: short stacking energy: -246.127 Base-Backbone interact. energy: 1.452 local terms energy: -265.225685 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -62.518 flat angles P-C4'-P energy: -42.268 tors. eta vs tors. theta energy: -72.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -819.781780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.781780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.781780 (E_RNA) where: Base-Base interactions energy: -567.541 where: short stacking energy: -235.510 Base-Backbone interact. energy: -1.940 local terms energy: -250.301102 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -56.229 flat angles C4'-P-C4' energy: -48.177 flat angles P-C4'-P energy: -36.786 tors. eta vs tors. theta energy: -70.196 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: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -755.986611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.986611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.986611 (E_RNA) where: Base-Base interactions energy: -507.748 where: short stacking energy: -217.666 Base-Backbone interact. energy: -1.073 local terms energy: -247.165790 where: bonds (distance) C4'-P energy: -48.052 bonds (distance) P-C4' energy: -49.647 flat angles C4'-P-C4' energy: -58.617 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -62.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -653.825985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.825985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.825985 (E_RNA) where: Base-Base interactions energy: -417.606 where: short stacking energy: -184.186 Base-Backbone interact. energy: -0.304 local terms energy: -235.915400 where: bonds (distance) C4'-P energy: -54.889 bonds (distance) P-C4' energy: -53.632 flat angles C4'-P-C4' energy: -56.206 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -44.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -554.784734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.784734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.784734 (E_RNA) where: Base-Base interactions energy: -385.433 where: short stacking energy: -159.716 Base-Backbone interact. energy: 2.537 local terms energy: -171.889116 where: bonds (distance) C4'-P energy: -47.415 bonds (distance) P-C4' energy: -39.799 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -31.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -515.253455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.253455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.253455 (E_RNA) where: Base-Base interactions energy: -337.530 where: short stacking energy: -145.783 Base-Backbone interact. energy: 0.262 local terms energy: -177.985039 where: bonds (distance) C4'-P energy: -45.092 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -41.819 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -26.265 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: 303 Temperature: 1.300000 Total energy: -401.929752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.929752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.929752 (E_RNA) where: Base-Base interactions energy: -228.185 where: short stacking energy: -109.405 Base-Backbone interact. energy: -0.706 local terms energy: -173.038371 where: bonds (distance) C4'-P energy: -37.468 bonds (distance) P-C4' energy: -46.634 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -31.294 tors. eta vs tors. theta energy: -21.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -221.321651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.321651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.321651 (E_RNA) where: Base-Base interactions energy: -73.946 where: short stacking energy: -73.461 Base-Backbone interact. energy: -0.564 local terms energy: -146.811439 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -46.373 flat angles C4'-P-C4' energy: -39.149 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: 2.382 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: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -944.264593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.264593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.264593 (E_RNA) where: Base-Base interactions energy: -662.347 where: short stacking energy: -281.051 Base-Backbone interact. energy: -0.122 local terms energy: -281.794975 where: bonds (distance) C4'-P energy: -51.738 bonds (distance) P-C4' energy: -47.123 flat angles C4'-P-C4' energy: -54.438 flat angles P-C4'-P energy: -47.567 tors. eta vs tors. theta energy: -80.929 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: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -891.112186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.112186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.112186 (E_RNA) where: Base-Base interactions energy: -620.781 where: short stacking energy: -257.158 Base-Backbone interact. energy: -0.076 local terms energy: -270.255028 where: bonds (distance) C4'-P energy: -52.658 bonds (distance) P-C4' energy: -52.652 flat angles C4'-P-C4' energy: -50.823 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -81.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -831.523525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.523525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.523525 (E_RNA) where: Base-Base interactions energy: -560.726 where: short stacking energy: -253.137 Base-Backbone interact. energy: -3.330 local terms energy: -267.467128 where: bonds (distance) C4'-P energy: -51.305 bonds (distance) P-C4' energy: -54.447 flat angles C4'-P-C4' energy: -52.935 flat angles P-C4'-P energy: -41.086 tors. eta vs tors. theta energy: -67.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -829.412592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.412592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.412592 (E_RNA) where: Base-Base interactions energy: -570.814 where: short stacking energy: -233.437 Base-Backbone interact. energy: -1.164 local terms energy: -257.434170 where: bonds (distance) C4'-P energy: -44.985 bonds (distance) P-C4' energy: -51.091 flat angles C4'-P-C4' energy: -53.908 flat angles P-C4'-P energy: -38.229 tors. eta vs tors. theta energy: -69.221 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: 304 Temperature: 1.100000 Total energy: -777.887486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.887486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.887486 (E_RNA) where: Base-Base interactions energy: -537.068 where: short stacking energy: -227.439 Base-Backbone interact. energy: -0.538 local terms energy: -240.281541 where: bonds (distance) C4'-P energy: -47.142 bonds (distance) P-C4' energy: -42.010 flat angles C4'-P-C4' energy: -49.708 flat angles P-C4'-P energy: -35.974 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: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -649.598638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.598638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.598638 (E_RNA) where: Base-Base interactions energy: -427.215 where: short stacking energy: -193.260 Base-Backbone interact. energy: -0.490 local terms energy: -221.893856 where: bonds (distance) C4'-P energy: -50.041 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -47.581 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -52.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -526.554473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.554473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.554473 (E_RNA) where: Base-Base interactions energy: -343.527 where: short stacking energy: -159.488 Base-Backbone interact. energy: -0.374 local terms energy: -182.653276 where: bonds (distance) C4'-P energy: -35.400 bonds (distance) P-C4' energy: -48.885 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -32.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -541.390511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.390511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.390511 (E_RNA) where: Base-Base interactions energy: -348.275 where: short stacking energy: -147.081 Base-Backbone interact. energy: -0.715 local terms energy: -192.400494 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -50.539 flat angles C4'-P-C4' energy: -51.953 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -18.397 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: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -376.294420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.294420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.294420 (E_RNA) where: Base-Base interactions energy: -223.219 where: short stacking energy: -110.269 Base-Backbone interact. energy: -1.111 local terms energy: -151.963971 where: bonds (distance) C4'-P energy: -37.760 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -10.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -213.030175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.030175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.030175 (E_RNA) where: Base-Base interactions energy: -70.229 where: short stacking energy: -63.194 Base-Backbone interact. energy: -0.599 local terms energy: -142.202020 where: bonds (distance) C4'-P energy: -42.121 bonds (distance) P-C4' energy: -40.534 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -1.123 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: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -928.072726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.072726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.072726 (E_RNA) where: Base-Base interactions energy: -658.919 where: short stacking energy: -290.954 Base-Backbone interact. energy: -0.107 local terms energy: -269.047117 where: bonds (distance) C4'-P energy: -47.288 bonds (distance) P-C4' energy: -48.084 flat angles C4'-P-C4' energy: -57.202 flat angles P-C4'-P energy: -35.163 tors. eta vs tors. theta energy: -81.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -898.842759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.842759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.842759 (E_RNA) where: Base-Base interactions energy: -618.276 where: short stacking energy: -265.082 Base-Backbone interact. energy: -0.090 local terms energy: -280.477192 where: bonds (distance) C4'-P energy: -56.873 bonds (distance) P-C4' energy: -49.077 flat angles C4'-P-C4' energy: -55.810 flat angles P-C4'-P energy: -38.419 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: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -814.822420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.822420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.822420 (E_RNA) where: Base-Base interactions energy: -566.579 where: short stacking energy: -243.505 Base-Backbone interact. energy: -0.564 local terms energy: -247.680013 where: bonds (distance) C4'-P energy: -46.828 bonds (distance) P-C4' energy: -47.248 flat angles C4'-P-C4' energy: -51.837 flat angles P-C4'-P energy: -33.976 tors. eta vs tors. theta energy: -67.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -831.592598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.592598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.592598 (E_RNA) where: Base-Base interactions energy: -576.158 where: short stacking energy: -249.008 Base-Backbone interact. energy: -0.319 local terms energy: -255.115521 where: bonds (distance) C4'-P energy: -47.717 bonds (distance) P-C4' energy: -45.963 flat angles C4'-P-C4' energy: -54.088 flat angles P-C4'-P energy: -35.264 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: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -792.780080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.780080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.780080 (E_RNA) where: Base-Base interactions energy: -545.132 where: short stacking energy: -228.984 Base-Backbone interact. energy: -0.571 local terms energy: -247.077343 where: bonds (distance) C4'-P energy: -42.077 bonds (distance) P-C4' energy: -53.615 flat angles C4'-P-C4' energy: -53.921 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -71.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -652.974421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.974421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.974421 (E_RNA) where: Base-Base interactions energy: -421.444 where: short stacking energy: -188.830 Base-Backbone interact. energy: -0.916 local terms energy: -230.614585 where: bonds (distance) C4'-P energy: -45.573 bonds (distance) P-C4' energy: -54.984 flat angles C4'-P-C4' energy: -47.151 flat angles P-C4'-P energy: -36.654 tors. eta vs tors. theta energy: -46.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -550.144152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.144152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.144152 (E_RNA) where: Base-Base interactions energy: -343.786 where: short stacking energy: -176.645 Base-Backbone interact. energy: -1.893 local terms energy: -204.464846 where: bonds (distance) C4'-P energy: -50.999 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -37.815 tors. eta vs tors. theta energy: -37.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -512.855639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.855639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.855639 (E_RNA) where: Base-Base interactions energy: -323.633 where: short stacking energy: -137.277 Base-Backbone interact. energy: 0.320 local terms energy: -189.542375 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -49.360 flat angles C4'-P-C4' energy: -47.516 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -19.046 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: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -409.596611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.596611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.596611 (E_RNA) where: Base-Base interactions energy: -257.721 where: short stacking energy: -115.621 Base-Backbone interact. energy: -0.332 local terms energy: -151.543476 where: bonds (distance) C4'-P energy: -33.805 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -20.338 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: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -235.152164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.152164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.152164 (E_RNA) where: Base-Base interactions energy: -89.930 where: short stacking energy: -65.380 Base-Backbone interact. energy: -1.027 local terms energy: -144.195664 where: bonds (distance) C4'-P energy: -38.636 bonds (distance) P-C4' energy: -48.125 flat angles C4'-P-C4' energy: -41.128 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: 7.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -924.016876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.016876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.016876 (E_RNA) where: Base-Base interactions energy: -645.821 where: short stacking energy: -278.424 Base-Backbone interact. energy: -1.570 local terms energy: -276.626230 where: bonds (distance) C4'-P energy: -46.460 bonds (distance) P-C4' energy: -51.401 flat angles C4'-P-C4' energy: -58.899 flat angles P-C4'-P energy: -40.611 tors. eta vs tors. theta energy: -79.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -904.165191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.165191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.165191 (E_RNA) where: Base-Base interactions energy: -626.597 where: short stacking energy: -264.809 Base-Backbone interact. energy: -0.657 local terms energy: -276.910963 where: bonds (distance) C4'-P energy: -48.034 bonds (distance) P-C4' energy: -51.316 flat angles C4'-P-C4' energy: -60.690 flat angles P-C4'-P energy: -37.953 tors. eta vs tors. theta energy: -78.918 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: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -811.325067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.325067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.325067 (E_RNA) where: Base-Base interactions energy: -569.723 where: short stacking energy: -242.654 Base-Backbone interact. energy: -0.572 local terms energy: -241.030429 where: bonds (distance) C4'-P energy: -40.770 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -56.659 flat angles P-C4'-P energy: -35.444 tors. eta vs tors. theta energy: -68.746 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: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -828.608640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.608640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.608640 (E_RNA) where: Base-Base interactions energy: -565.471 where: short stacking energy: -244.075 Base-Backbone interact. energy: -1.894 local terms energy: -261.244035 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -56.710 flat angles C4'-P-C4' energy: -51.832 flat angles P-C4'-P energy: -36.816 tors. eta vs tors. theta energy: -70.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -783.938192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.938192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.938192 (E_RNA) where: Base-Base interactions energy: -553.725 where: short stacking energy: -222.654 Base-Backbone interact. energy: -2.045 local terms energy: -228.168787 where: bonds (distance) C4'-P energy: -45.114 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -51.912 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: -56.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -693.174659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.174659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.174659 (E_RNA) where: Base-Base interactions energy: -470.364 where: short stacking energy: -195.038 Base-Backbone interact. energy: -0.716 local terms energy: -222.094594 where: bonds (distance) C4'-P energy: -49.977 bonds (distance) P-C4' energy: -46.396 flat angles C4'-P-C4' energy: -49.263 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -44.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -535.241339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.241339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.241339 (E_RNA) where: Base-Base interactions energy: -329.851 where: short stacking energy: -157.622 Base-Backbone interact. energy: -1.914 local terms energy: -203.476897 where: bonds (distance) C4'-P energy: -43.155 bonds (distance) P-C4' energy: -46.143 flat angles C4'-P-C4' energy: -50.336 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -35.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -512.854377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.854377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.854377 (E_RNA) where: Base-Base interactions energy: -329.236 where: short stacking energy: -137.774 Base-Backbone interact. energy: 2.616 local terms energy: -186.234638 where: bonds (distance) C4'-P energy: -40.076 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -47.734 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -26.983 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: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -453.292201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.292201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.292201 (E_RNA) where: Base-Base interactions energy: -266.431 where: short stacking energy: -129.593 Base-Backbone interact. energy: 0.041 local terms energy: -186.902418 where: bonds (distance) C4'-P energy: -38.714 bonds (distance) P-C4' energy: -46.861 flat angles C4'-P-C4' energy: -46.898 flat angles P-C4'-P energy: -31.080 tors. eta vs tors. theta energy: -23.349 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: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -225.314578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.314578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.314578 (E_RNA) where: Base-Base interactions energy: -111.332 where: short stacking energy: -86.987 Base-Backbone interact. energy: 2.194 local terms energy: -116.176705 where: bonds (distance) C4'-P energy: -36.121 bonds (distance) P-C4' energy: -36.350 flat angles C4'-P-C4' energy: -40.838 flat angles P-C4'-P energy: -5.081 tors. eta vs tors. theta energy: 2.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -928.679088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.679088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.679088 (E_RNA) where: Base-Base interactions energy: -644.053 where: short stacking energy: -295.578 Base-Backbone interact. energy: -0.456 local terms energy: -284.170191 where: bonds (distance) C4'-P energy: -49.236 bonds (distance) P-C4' energy: -54.300 flat angles C4'-P-C4' energy: -56.463 flat angles P-C4'-P energy: -36.832 tors. eta vs tors. theta energy: -87.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -893.218087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.218087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.218087 (E_RNA) where: Base-Base interactions energy: -625.385 where: short stacking energy: -255.115 Base-Backbone interact. energy: -1.343 local terms energy: -266.490760 where: bonds (distance) C4'-P energy: -46.918 bonds (distance) P-C4' energy: -53.830 flat angles C4'-P-C4' energy: -53.996 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -76.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -826.367385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.367385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.367385 (E_RNA) where: Base-Base interactions energy: -564.874 where: short stacking energy: -242.758 Base-Backbone interact. energy: -2.139 local terms energy: -259.355204 where: bonds (distance) C4'-P energy: -52.803 bonds (distance) P-C4' energy: -44.102 flat angles C4'-P-C4' energy: -54.847 flat angles P-C4'-P energy: -36.580 tors. eta vs tors. theta energy: -71.023 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: 4, replica: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -819.548532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.548532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.548532 (E_RNA) where: Base-Base interactions energy: -558.102 where: short stacking energy: -240.609 Base-Backbone interact. energy: -1.039 local terms energy: -260.407154 where: bonds (distance) C4'-P energy: -43.349 bonds (distance) P-C4' energy: -53.922 flat angles C4'-P-C4' energy: -51.203 flat angles P-C4'-P energy: -38.411 tors. eta vs tors. theta energy: -73.522 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: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -788.971633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.971633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.971633 (E_RNA) where: Base-Base interactions energy: -555.377 where: short stacking energy: -233.869 Base-Backbone interact. energy: -1.694 local terms energy: -231.900759 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -50.712 flat angles P-C4'-P energy: -35.769 tors. eta vs tors. theta energy: -59.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -693.530970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.530970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.530970 (E_RNA) where: Base-Base interactions energy: -472.598 where: short stacking energy: -203.795 Base-Backbone interact. energy: 0.151 local terms energy: -221.084000 where: bonds (distance) C4'-P energy: -38.477 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -55.768 flat angles P-C4'-P energy: -34.256 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -553.703944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.703944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.703944 (E_RNA) where: Base-Base interactions energy: -350.740 where: short stacking energy: -157.086 Base-Backbone interact. energy: -0.884 local terms energy: -202.080462 where: bonds (distance) C4'-P energy: -46.955 bonds (distance) P-C4' energy: -49.668 flat angles C4'-P-C4' energy: -38.211 flat angles P-C4'-P energy: -32.782 tors. eta vs tors. theta energy: -34.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -508.067569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.067569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.067569 (E_RNA) where: Base-Base interactions energy: -328.943 where: short stacking energy: -148.148 Base-Backbone interact. energy: 1.634 local terms energy: -180.757928 where: bonds (distance) C4'-P energy: -42.676 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -42.355 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -27.507 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: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -449.741635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.741635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.741635 (E_RNA) where: Base-Base interactions energy: -293.167 where: short stacking energy: -140.748 Base-Backbone interact. energy: 1.694 local terms energy: -158.268317 where: bonds (distance) C4'-P energy: -34.803 bonds (distance) P-C4' energy: -42.107 flat angles C4'-P-C4' energy: -45.946 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -19.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -235.914383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.914383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.914383 (E_RNA) where: Base-Base interactions energy: -100.481 where: short stacking energy: -72.316 Base-Backbone interact. energy: -0.829 local terms energy: -134.603707 where: bonds (distance) C4'-P energy: -47.527 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -39.967 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: 10.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -913.180141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.180141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.180141 (E_RNA) where: Base-Base interactions energy: -625.669 where: short stacking energy: -267.419 Base-Backbone interact. energy: 0.433 local terms energy: -287.944623 where: bonds (distance) C4'-P energy: -52.143 bonds (distance) P-C4' energy: -58.990 flat angles C4'-P-C4' energy: -57.195 flat angles P-C4'-P energy: -42.396 tors. eta vs tors. theta energy: -77.220 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: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -905.166322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.166322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.166322 (E_RNA) where: Base-Base interactions energy: -637.305 where: short stacking energy: -285.283 Base-Backbone interact. energy: 0.131 local terms energy: -267.991687 where: bonds (distance) C4'-P energy: -49.443 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -58.137 flat angles P-C4'-P energy: -42.317 tors. eta vs tors. theta energy: -77.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -829.956960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.956960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.956960 (E_RNA) where: Base-Base interactions energy: -554.492 where: short stacking energy: -254.460 Base-Backbone interact. energy: -0.333 local terms energy: -275.132377 where: bonds (distance) C4'-P energy: -48.107 bonds (distance) P-C4' energy: -56.770 flat angles C4'-P-C4' energy: -53.876 flat angles P-C4'-P energy: -39.994 tors. eta vs tors. theta energy: -76.385 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: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -770.215377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.215377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.215377 (E_RNA) where: Base-Base interactions energy: -524.855 where: short stacking energy: -231.285 Base-Backbone interact. energy: -1.802 local terms energy: -243.558233 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -48.447 flat angles C4'-P-C4' energy: -54.977 flat angles P-C4'-P energy: -33.304 tors. eta vs tors. theta energy: -66.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -801.581649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.581649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.581649 (E_RNA) where: Base-Base interactions energy: -561.830 where: short stacking energy: -243.263 Base-Backbone interact. energy: -0.680 local terms energy: -239.072240 where: bonds (distance) C4'-P energy: -48.050 bonds (distance) P-C4' energy: -52.889 flat angles C4'-P-C4' energy: -46.192 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -67.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -653.303526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.303526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.303526 (E_RNA) where: Base-Base interactions energy: -436.723 where: short stacking energy: -214.517 Base-Backbone interact. energy: -1.278 local terms energy: -215.302708 where: bonds (distance) C4'-P energy: -42.115 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -47.060 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -50.752 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: 308 Temperature: 1.200000 Total energy: -563.546624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.546624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.546624 (E_RNA) where: Base-Base interactions energy: -362.530 where: short stacking energy: -177.351 Base-Backbone interact. energy: -0.829 local terms energy: -200.187653 where: bonds (distance) C4'-P energy: -36.630 bonds (distance) P-C4' energy: -42.509 flat angles C4'-P-C4' energy: -44.359 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -477.411558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.411558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.411558 (E_RNA) where: Base-Base interactions energy: -314.541 where: short stacking energy: -142.187 Base-Backbone interact. energy: -1.091 local terms energy: -161.779886 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -51.247 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -20.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -414.642126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.642126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.642126 (E_RNA) where: Base-Base interactions energy: -244.936 where: short stacking energy: -112.613 Base-Backbone interact. energy: -1.005 local terms energy: -168.700306 where: bonds (distance) C4'-P energy: -41.816 bonds (distance) P-C4' energy: -43.739 flat angles C4'-P-C4' energy: -45.185 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -12.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -219.044799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.044799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.044799 (E_RNA) where: Base-Base interactions energy: -68.217 where: short stacking energy: -65.279 Base-Backbone interact. energy: 2.472 local terms energy: -153.299853 where: bonds (distance) C4'-P energy: -39.366 bonds (distance) P-C4' energy: -40.372 flat angles C4'-P-C4' energy: -41.110 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -2.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -917.777515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.777515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.777515 (E_RNA) where: Base-Base interactions energy: -642.943 where: short stacking energy: -269.872 Base-Backbone interact. energy: -1.708 local terms energy: -273.126304 where: bonds (distance) C4'-P energy: -51.474 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -58.798 flat angles P-C4'-P energy: -41.522 tors. eta vs tors. theta energy: -73.599 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: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -902.633182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.633182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.633182 (E_RNA) where: Base-Base interactions energy: -632.009 where: short stacking energy: -264.929 Base-Backbone interact. energy: -0.388 local terms energy: -270.236355 where: bonds (distance) C4'-P energy: -54.340 bonds (distance) P-C4' energy: -45.435 flat angles C4'-P-C4' energy: -56.893 flat angles P-C4'-P energy: -37.816 tors. eta vs tors. theta energy: -75.752 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: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -833.256344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.256344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.256344 (E_RNA) where: Base-Base interactions energy: -557.801 where: short stacking energy: -247.905 Base-Backbone interact. energy: -0.996 local terms energy: -274.459001 where: bonds (distance) C4'-P energy: -52.204 bonds (distance) P-C4' energy: -51.168 flat angles C4'-P-C4' energy: -60.315 flat angles P-C4'-P energy: -36.902 tors. eta vs tors. theta energy: -73.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -761.496282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.496282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.496282 (E_RNA) where: Base-Base interactions energy: -513.586 where: short stacking energy: -221.391 Base-Backbone interact. energy: 0.466 local terms energy: -248.376408 where: bonds (distance) C4'-P energy: -55.706 bonds (distance) P-C4' energy: -46.396 flat angles C4'-P-C4' energy: -43.750 flat angles P-C4'-P energy: -36.201 tors. eta vs tors. theta energy: -66.323 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: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -797.365032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.365032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.365032 (E_RNA) where: Base-Base interactions energy: -530.672 where: short stacking energy: -238.807 Base-Backbone interact. energy: -0.103 local terms energy: -266.590789 where: bonds (distance) C4'-P energy: -54.893 bonds (distance) P-C4' energy: -48.886 flat angles C4'-P-C4' energy: -54.949 flat angles P-C4'-P energy: -34.629 tors. eta vs tors. theta energy: -73.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -628.738548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.738548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.738548 (E_RNA) where: Base-Base interactions energy: -414.340 where: short stacking energy: -183.640 Base-Backbone interact. energy: -3.407 local terms energy: -210.991369 where: bonds (distance) C4'-P energy: -45.456 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -40.899 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -51.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -583.453814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.453814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.453814 (E_RNA) where: Base-Base interactions energy: -356.990 where: short stacking energy: -168.363 Base-Backbone interact. energy: -0.946 local terms energy: -225.517432 where: bonds (distance) C4'-P energy: -48.432 bonds (distance) P-C4' energy: -48.981 flat angles C4'-P-C4' energy: -45.488 flat angles P-C4'-P energy: -39.854 tors. eta vs tors. theta energy: -42.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -467.248086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.248086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.248086 (E_RNA) where: Base-Base interactions energy: -277.624 where: short stacking energy: -123.092 Base-Backbone interact. energy: 2.075 local terms energy: -191.699166 where: bonds (distance) C4'-P energy: -48.324 bonds (distance) P-C4' energy: -46.047 flat angles C4'-P-C4' energy: -37.333 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -28.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -350.065189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.065189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.065189 (E_RNA) where: Base-Base interactions energy: -200.490 where: short stacking energy: -112.901 Base-Backbone interact. energy: 3.632 local terms energy: -153.207026 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -47.062 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -13.052 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: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -232.339791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.339791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.339791 (E_RNA) where: Base-Base interactions energy: -75.973 where: short stacking energy: -55.408 Base-Backbone interact. energy: 1.604 local terms energy: -157.970682 where: bonds (distance) C4'-P energy: -42.970 bonds (distance) P-C4' energy: -57.537 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: 4.165 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: 1, replica: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -929.464488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.464488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.464488 (E_RNA) where: Base-Base interactions energy: -642.242 where: short stacking energy: -277.152 Base-Backbone interact. energy: -2.134 local terms energy: -285.088252 where: bonds (distance) C4'-P energy: -49.097 bonds (distance) P-C4' energy: -54.021 flat angles C4'-P-C4' energy: -61.743 flat angles P-C4'-P energy: -40.501 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: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -911.099342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.099342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.099342 (E_RNA) where: Base-Base interactions energy: -645.889 where: short stacking energy: -271.294 Base-Backbone interact. energy: -1.541 local terms energy: -263.668924 where: bonds (distance) C4'-P energy: -48.128 bonds (distance) P-C4' energy: -48.439 flat angles C4'-P-C4' energy: -54.395 flat angles P-C4'-P energy: -37.027 tors. eta vs tors. theta energy: -75.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -831.889404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.889404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.889404 (E_RNA) where: Base-Base interactions energy: -570.378 where: short stacking energy: -247.075 Base-Backbone interact. energy: -1.029 local terms energy: -260.482601 where: bonds (distance) C4'-P energy: -50.906 bonds (distance) P-C4' energy: -51.752 flat angles C4'-P-C4' energy: -53.885 flat angles P-C4'-P energy: -40.422 tors. eta vs tors. theta energy: -63.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -786.588405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.588405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.588405 (E_RNA) where: Base-Base interactions energy: -530.692 where: short stacking energy: -235.977 Base-Backbone interact. energy: -2.160 local terms energy: -253.736950 where: bonds (distance) C4'-P energy: -43.983 bonds (distance) P-C4' energy: -53.562 flat angles C4'-P-C4' energy: -51.374 flat angles P-C4'-P energy: -39.503 tors. eta vs tors. theta energy: -65.315 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: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -797.059006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.059006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.059006 (E_RNA) where: Base-Base interactions energy: -547.872 where: short stacking energy: -229.335 Base-Backbone interact. energy: -1.148 local terms energy: -248.038690 where: bonds (distance) C4'-P energy: -50.605 bonds (distance) P-C4' energy: -49.635 flat angles C4'-P-C4' energy: -46.420 flat angles P-C4'-P energy: -39.935 tors. eta vs tors. theta energy: -61.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -647.674743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.674743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.674743 (E_RNA) where: Base-Base interactions energy: -425.051 where: short stacking energy: -193.010 Base-Backbone interact. energy: -0.784 local terms energy: -221.839301 where: bonds (distance) C4'-P energy: -49.962 bonds (distance) P-C4' energy: -46.422 flat angles C4'-P-C4' energy: -52.082 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -44.885 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: 310 Temperature: 1.200000 Total energy: -540.758053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.758053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.758053 (E_RNA) where: Base-Base interactions energy: -350.037 where: short stacking energy: -169.245 Base-Backbone interact. energy: 0.850 local terms energy: -191.571635 where: bonds (distance) C4'-P energy: -47.065 bonds (distance) P-C4' energy: -50.572 flat angles C4'-P-C4' energy: -41.213 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -33.222 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: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -487.083313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.083313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.083313 (E_RNA) where: Base-Base interactions energy: -303.780 where: short stacking energy: -138.091 Base-Backbone interact. energy: -2.519 local terms energy: -180.784393 where: bonds (distance) C4'-P energy: -37.280 bonds (distance) P-C4' energy: -47.202 flat angles C4'-P-C4' energy: -42.745 flat angles P-C4'-P energy: -27.816 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: 9, replica: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -341.360491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.360491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.360491 (E_RNA) where: Base-Base interactions energy: -179.686 where: short stacking energy: -95.075 Base-Backbone interact. energy: -1.153 local terms energy: -160.521428 where: bonds (distance) C4'-P energy: -44.081 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -47.868 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -4.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -226.746968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.746968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.746968 (E_RNA) where: Base-Base interactions energy: -98.880 where: short stacking energy: -59.623 Base-Backbone interact. energy: -1.051 local terms energy: -126.815215 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -43.389 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -29.754 tors. eta vs tors. theta energy: 9.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -910.249323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.249323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.249323 (E_RNA) where: Base-Base interactions energy: -630.001 where: short stacking energy: -256.111 Base-Backbone interact. energy: -2.337 local terms energy: -277.911376 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -57.992 flat angles C4'-P-C4' energy: -58.735 flat angles P-C4'-P energy: -44.250 tors. eta vs tors. theta energy: -77.590 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: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -927.329143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.329143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.329143 (E_RNA) where: Base-Base interactions energy: -642.689 where: short stacking energy: -280.569 Base-Backbone interact. energy: -1.818 local terms energy: -282.821931 where: bonds (distance) C4'-P energy: -49.746 bonds (distance) P-C4' energy: -53.625 flat angles C4'-P-C4' energy: -52.430 flat angles P-C4'-P energy: -44.394 tors. eta vs tors. theta energy: -82.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -840.678171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.678171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.678171 (E_RNA) where: Base-Base interactions energy: -578.782 where: short stacking energy: -247.057 Base-Backbone interact. energy: -1.678 local terms energy: -260.218359 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -58.271 flat angles C4'-P-C4' energy: -55.854 flat angles P-C4'-P energy: -37.924 tors. eta vs tors. theta energy: -64.939 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: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -792.962931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.962931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.962931 (E_RNA) where: Base-Base interactions energy: -543.663 where: short stacking energy: -236.552 Base-Backbone interact. energy: -0.298 local terms energy: -249.002469 where: bonds (distance) C4'-P energy: -46.856 bonds (distance) P-C4' energy: -58.183 flat angles C4'-P-C4' energy: -50.122 flat angles P-C4'-P energy: -31.609 tors. eta vs tors. theta energy: -62.233 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: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -786.522415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.522415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.522415 (E_RNA) where: Base-Base interactions energy: -541.876 where: short stacking energy: -211.237 Base-Backbone interact. energy: -0.993 local terms energy: -243.653184 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -50.567 flat angles C4'-P-C4' energy: -51.369 flat angles P-C4'-P energy: -41.335 tors. eta vs tors. theta energy: -54.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -678.279370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.279370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.279370 (E_RNA) where: Base-Base interactions energy: -449.455 where: short stacking energy: -207.687 Base-Backbone interact. energy: -0.293 local terms energy: -228.531659 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -59.255 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: -54.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -586.069625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.069625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.069625 (E_RNA) where: Base-Base interactions energy: -385.050 where: short stacking energy: -176.358 Base-Backbone interact. energy: 0.351 local terms energy: -201.371331 where: bonds (distance) C4'-P energy: -33.858 bonds (distance) P-C4' energy: -42.887 flat angles C4'-P-C4' energy: -52.360 flat angles P-C4'-P energy: -39.066 tors. eta vs tors. theta energy: -33.201 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: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -493.184421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.184421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.184421 (E_RNA) where: Base-Base interactions energy: -311.458 where: short stacking energy: -149.248 Base-Backbone interact. energy: 3.394 local terms energy: -185.120609 where: bonds (distance) C4'-P energy: -53.153 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -47.687 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -22.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -351.817897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.817897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.817897 (E_RNA) where: Base-Base interactions energy: -204.835 where: short stacking energy: -108.668 Base-Backbone interact. energy: 1.217 local terms energy: -148.200464 where: bonds (distance) C4'-P energy: -54.308 bonds (distance) P-C4' energy: -36.650 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -18.682 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: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -212.287106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.287106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.287106 (E_RNA) where: Base-Base interactions energy: -65.136 where: short stacking energy: -53.422 Base-Backbone interact. energy: -0.741 local terms energy: -146.410232 where: bonds (distance) C4'-P energy: -45.322 bonds (distance) P-C4' energy: -44.189 flat angles C4'-P-C4' energy: -39.045 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: 9.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -919.159843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.159843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.159843 (E_RNA) where: Base-Base interactions energy: -640.044 where: short stacking energy: -280.368 Base-Backbone interact. energy: -1.399 local terms energy: -277.717765 where: bonds (distance) C4'-P energy: -49.901 bonds (distance) P-C4' energy: -50.346 flat angles C4'-P-C4' energy: -57.040 flat angles P-C4'-P energy: -42.188 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: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -930.296295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.296295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.296295 (E_RNA) where: Base-Base interactions energy: -645.376 where: short stacking energy: -280.974 Base-Backbone interact. energy: -1.301 local terms energy: -283.619535 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -58.751 flat angles C4'-P-C4' energy: -61.682 flat angles P-C4'-P energy: -38.247 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: 3, replica: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -828.817010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.817010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.817010 (E_RNA) where: Base-Base interactions energy: -589.389 where: short stacking energy: -245.163 Base-Backbone interact. energy: -1.964 local terms energy: -237.463654 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -45.677 flat angles C4'-P-C4' energy: -58.696 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -66.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -785.591491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.591491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.591491 (E_RNA) where: Base-Base interactions energy: -545.806 where: short stacking energy: -233.962 Base-Backbone interact. energy: 0.246 local terms energy: -240.031515 where: bonds (distance) C4'-P energy: -50.314 bonds (distance) P-C4' energy: -45.517 flat angles C4'-P-C4' energy: -47.329 flat angles P-C4'-P energy: -33.510 tors. eta vs tors. theta energy: -63.362 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: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -806.045890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.045890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.045890 (E_RNA) where: Base-Base interactions energy: -568.205 where: short stacking energy: -237.765 Base-Backbone interact. energy: -2.131 local terms energy: -235.709807 where: bonds (distance) C4'-P energy: -43.312 bonds (distance) P-C4' energy: -48.550 flat angles C4'-P-C4' energy: -51.700 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -59.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -649.873507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.873507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.873507 (E_RNA) where: Base-Base interactions energy: -436.548 where: short stacking energy: -195.533 Base-Backbone interact. energy: -0.966 local terms energy: -212.359496 where: bonds (distance) C4'-P energy: -42.711 bonds (distance) P-C4' energy: -45.193 flat angles C4'-P-C4' energy: -48.463 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -44.942 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: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -617.007184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.007184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.007184 (E_RNA) where: Base-Base interactions energy: -401.671 where: short stacking energy: -187.004 Base-Backbone interact. energy: -1.568 local terms energy: -213.768307 where: bonds (distance) C4'-P energy: -45.126 bonds (distance) P-C4' energy: -43.547 flat angles C4'-P-C4' energy: -51.448 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -42.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -504.478648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.478648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.478648 (E_RNA) where: Base-Base interactions energy: -303.595 where: short stacking energy: -135.355 Base-Backbone interact. energy: 0.400 local terms energy: -201.283507 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -44.051 flat angles C4'-P-C4' energy: -53.100 flat angles P-C4'-P energy: -36.290 tors. eta vs tors. theta energy: -25.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -337.652705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.652705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.652705 (E_RNA) where: Base-Base interactions energy: -198.338 where: short stacking energy: -117.885 Base-Backbone interact. energy: 0.979 local terms energy: -140.293881 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -37.033 flat angles C4'-P-C4' energy: -43.350 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -6.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -222.377071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.377071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.377071 (E_RNA) where: Base-Base interactions energy: -75.370 where: short stacking energy: -70.352 Base-Backbone interact. energy: -1.338 local terms energy: -145.668931 where: bonds (distance) C4'-P energy: -50.270 bonds (distance) P-C4' energy: -37.622 flat angles C4'-P-C4' energy: -41.328 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -4.267 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: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -915.110471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.110471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.110471 (E_RNA) where: Base-Base interactions energy: -631.047 where: short stacking energy: -275.193 Base-Backbone interact. energy: -1.271 local terms energy: -282.792522 where: bonds (distance) C4'-P energy: -51.872 bonds (distance) P-C4' energy: -49.967 flat angles C4'-P-C4' energy: -62.616 flat angles P-C4'-P energy: -42.516 tors. eta vs tors. theta energy: -75.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -925.903075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.903075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.903075 (E_RNA) where: Base-Base interactions energy: -658.310 where: short stacking energy: -277.687 Base-Backbone interact. energy: -0.163 local terms energy: -267.429613 where: bonds (distance) C4'-P energy: -45.163 bonds (distance) P-C4' energy: -50.937 flat angles C4'-P-C4' energy: -58.994 flat angles P-C4'-P energy: -32.952 tors. eta vs tors. theta energy: -79.384 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: 3, replica: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -839.415522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.415522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.415522 (E_RNA) where: Base-Base interactions energy: -582.860 where: short stacking energy: -251.812 Base-Backbone interact. energy: 0.323 local terms energy: -256.878646 where: bonds (distance) C4'-P energy: -51.490 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -56.745 flat angles P-C4'-P energy: -39.179 tors. eta vs tors. theta energy: -65.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -800.572116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.572116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.572116 (E_RNA) where: Base-Base interactions energy: -540.688 where: short stacking energy: -230.474 Base-Backbone interact. energy: 0.274 local terms energy: -260.157604 where: bonds (distance) C4'-P energy: -45.986 bonds (distance) P-C4' energy: -50.000 flat angles C4'-P-C4' energy: -58.034 flat angles P-C4'-P energy: -40.404 tors. eta vs tors. theta energy: -65.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -799.744675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.744675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.744675 (E_RNA) where: Base-Base interactions energy: -547.811 where: short stacking energy: -239.638 Base-Backbone interact. energy: -0.956 local terms energy: -250.977286 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -53.261 flat angles C4'-P-C4' energy: -56.070 flat angles P-C4'-P energy: -37.357 tors. eta vs tors. theta energy: -62.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -645.631817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.631817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.631817 (E_RNA) where: Base-Base interactions energy: -436.236 where: short stacking energy: -199.531 Base-Backbone interact. energy: -1.226 local terms energy: -208.169900 where: bonds (distance) C4'-P energy: -34.449 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -48.119 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -46.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -591.604083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.604083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.604083 (E_RNA) where: Base-Base interactions energy: -405.889 where: short stacking energy: -181.363 Base-Backbone interact. energy: -0.266 local terms energy: -185.448873 where: bonds (distance) C4'-P energy: -41.224 bonds (distance) P-C4' energy: -50.955 flat angles C4'-P-C4' energy: -41.263 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -30.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -470.895853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.895853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.895853 (E_RNA) where: Base-Base interactions energy: -304.056 where: short stacking energy: -135.074 Base-Backbone interact. energy: -0.404 local terms energy: -166.436068 where: bonds (distance) C4'-P energy: -38.501 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -41.239 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -17.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -323.424800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.424800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.424800 (E_RNA) where: Base-Base interactions energy: -158.145 where: short stacking energy: -88.406 Base-Backbone interact. energy: -2.016 local terms energy: -163.263475 where: bonds (distance) C4'-P energy: -47.586 bonds (distance) P-C4' energy: -48.262 flat angles C4'-P-C4' energy: -37.064 flat angles P-C4'-P energy: -29.434 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: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -227.506297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.506297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.506297 (E_RNA) where: Base-Base interactions energy: -85.986 where: short stacking energy: -66.776 Base-Backbone interact. energy: 4.596 local terms energy: -146.115650 where: bonds (distance) C4'-P energy: -36.764 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -38.734 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: 6.400 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: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -927.807417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.807417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.807417 (E_RNA) where: Base-Base interactions energy: -643.848 where: short stacking energy: -275.978 Base-Backbone interact. energy: 2.323 local terms energy: -286.281675 where: bonds (distance) C4'-P energy: -56.962 bonds (distance) P-C4' energy: -55.418 flat angles C4'-P-C4' energy: -57.043 flat angles P-C4'-P energy: -43.832 tors. eta vs tors. theta energy: -73.027 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: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -929.895617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.895617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.895617 (E_RNA) where: Base-Base interactions energy: -649.697 where: short stacking energy: -291.574 Base-Backbone interact. energy: -0.393 local terms energy: -279.805826 where: bonds (distance) C4'-P energy: -45.392 bonds (distance) P-C4' energy: -48.664 flat angles C4'-P-C4' energy: -61.229 flat angles P-C4'-P energy: -40.966 tors. eta vs tors. theta energy: -83.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -811.030092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.030092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.030092 (E_RNA) where: Base-Base interactions energy: -558.626 where: short stacking energy: -243.787 Base-Backbone interact. energy: -0.325 local terms energy: -252.078932 where: bonds (distance) C4'-P energy: -50.116 bonds (distance) P-C4' energy: -55.555 flat angles C4'-P-C4' energy: -52.332 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -65.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -774.661819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.661819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.661819 (E_RNA) where: Base-Base interactions energy: -530.516 where: short stacking energy: -227.855 Base-Backbone interact. energy: -0.860 local terms energy: -243.285968 where: bonds (distance) C4'-P energy: -51.531 bonds (distance) P-C4' energy: -56.098 flat angles C4'-P-C4' energy: -44.696 flat angles P-C4'-P energy: -36.635 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: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -779.880774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.880774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.880774 (E_RNA) where: Base-Base interactions energy: -539.877 where: short stacking energy: -237.395 Base-Backbone interact. energy: 0.741 local terms energy: -240.744967 where: bonds (distance) C4'-P energy: -52.876 bonds (distance) P-C4' energy: -43.410 flat angles C4'-P-C4' energy: -55.044 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -63.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -677.469357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.469357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.469357 (E_RNA) where: Base-Base interactions energy: -444.234 where: short stacking energy: -212.349 Base-Backbone interact. energy: -1.058 local terms energy: -232.176899 where: bonds (distance) C4'-P energy: -45.427 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -54.294 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -56.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -608.468087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.468087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.468087 (E_RNA) where: Base-Base interactions energy: -409.900 where: short stacking energy: -197.254 Base-Backbone interact. energy: -0.457 local terms energy: -198.111042 where: bonds (distance) C4'-P energy: -43.337 bonds (distance) P-C4' energy: -40.574 flat angles C4'-P-C4' energy: -40.143 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -43.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -475.581578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.581578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.581578 (E_RNA) where: Base-Base interactions energy: -292.514 where: short stacking energy: -132.565 Base-Backbone interact. energy: -1.942 local terms energy: -181.125449 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -49.676 flat angles C4'-P-C4' energy: -40.240 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -22.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -348.742968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.742968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.742968 (E_RNA) where: Base-Base interactions energy: -181.141 where: short stacking energy: -81.480 Base-Backbone interact. energy: -1.548 local terms energy: -166.054623 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -49.747 flat angles C4'-P-C4' energy: -49.209 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: 7.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -255.295046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.295046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.295046 (E_RNA) where: Base-Base interactions energy: -108.870 where: short stacking energy: -72.471 Base-Backbone interact. energy: -0.103 local terms energy: -146.322537 where: bonds (distance) C4'-P energy: -37.022 bonds (distance) P-C4' energy: -49.521 flat angles C4'-P-C4' energy: -40.774 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: 0.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -912.147175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.147175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.147175 (E_RNA) where: Base-Base interactions energy: -638.238 where: short stacking energy: -268.748 Base-Backbone interact. energy: -0.618 local terms energy: -273.290428 where: bonds (distance) C4'-P energy: -51.515 bonds (distance) P-C4' energy: -53.094 flat angles C4'-P-C4' energy: -48.157 flat angles P-C4'-P energy: -38.640 tors. eta vs tors. theta energy: -81.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -917.963775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.963775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.963775 (E_RNA) where: Base-Base interactions energy: -630.174 where: short stacking energy: -290.695 Base-Backbone interact. energy: -0.961 local terms energy: -286.828051 where: bonds (distance) C4'-P energy: -50.545 bonds (distance) P-C4' energy: -50.058 flat angles C4'-P-C4' energy: -53.568 flat angles P-C4'-P energy: -44.690 tors. eta vs tors. theta energy: -87.967 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: 3, replica: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -820.930725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.930725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.930725 (E_RNA) where: Base-Base interactions energy: -562.882 where: short stacking energy: -237.713 Base-Backbone interact. energy: -0.285 local terms energy: -257.764027 where: bonds (distance) C4'-P energy: -52.021 bonds (distance) P-C4' energy: -51.931 flat angles C4'-P-C4' energy: -52.413 flat angles P-C4'-P energy: -35.224 tors. eta vs tors. theta energy: -66.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -802.386798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.386798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.386798 (E_RNA) where: Base-Base interactions energy: -552.424 where: short stacking energy: -244.863 Base-Backbone interact. energy: 0.889 local terms energy: -250.852587 where: bonds (distance) C4'-P energy: -42.463 bonds (distance) P-C4' energy: -52.746 flat angles C4'-P-C4' energy: -41.878 flat angles P-C4'-P energy: -40.686 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: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -788.364017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.364017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.364017 (E_RNA) where: Base-Base interactions energy: -536.552 where: short stacking energy: -220.196 Base-Backbone interact. energy: -0.775 local terms energy: -251.036487 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -48.637 flat angles C4'-P-C4' energy: -55.181 flat angles P-C4'-P energy: -43.696 tors. eta vs tors. theta energy: -59.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -622.991978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.991978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.991978 (E_RNA) where: Base-Base interactions energy: -402.003 where: short stacking energy: -195.856 Base-Backbone interact. energy: -0.667 local terms energy: -220.322477 where: bonds (distance) C4'-P energy: -37.274 bonds (distance) P-C4' energy: -49.693 flat angles C4'-P-C4' energy: -54.162 flat angles P-C4'-P energy: -37.016 tors. eta vs tors. theta energy: -42.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -617.442866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.442866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.442866 (E_RNA) where: Base-Base interactions energy: -405.618 where: short stacking energy: -181.611 Base-Backbone interact. energy: -2.024 local terms energy: -209.801195 where: bonds (distance) C4'-P energy: -46.488 bonds (distance) P-C4' energy: -48.037 flat angles C4'-P-C4' energy: -41.458 flat angles P-C4'-P energy: -37.311 tors. eta vs tors. theta energy: -36.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -370.507417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.507417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.507417 (E_RNA) where: Base-Base interactions energy: -184.538 where: short stacking energy: -105.968 Base-Backbone interact. energy: -0.523 local terms energy: -185.446311 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -49.976 flat angles C4'-P-C4' energy: -52.460 flat angles P-C4'-P energy: -32.715 tors. eta vs tors. theta energy: -7.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -436.400416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.400416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.400416 (E_RNA) where: Base-Base interactions energy: -256.991 where: short stacking energy: -123.072 Base-Backbone interact. energy: 0.505 local terms energy: -179.914371 where: bonds (distance) C4'-P energy: -41.373 bonds (distance) P-C4' energy: -51.697 flat angles C4'-P-C4' energy: -39.577 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -24.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -272.453846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.453846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.453846 (E_RNA) where: Base-Base interactions energy: -109.628 where: short stacking energy: -64.149 Base-Backbone interact. energy: 0.563 local terms energy: -163.389002 where: bonds (distance) C4'-P energy: -44.712 bonds (distance) P-C4' energy: -49.156 flat angles C4'-P-C4' energy: -46.840 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -1.159 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: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -950.544547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.544547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.544547 (E_RNA) where: Base-Base interactions energy: -656.739 where: short stacking energy: -300.663 Base-Backbone interact. energy: -1.216 local terms energy: -292.589303 where: bonds (distance) C4'-P energy: -51.715 bonds (distance) P-C4' energy: -48.998 flat angles C4'-P-C4' energy: -57.652 flat angles P-C4'-P energy: -44.989 tors. eta vs tors. theta energy: -89.235 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: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -902.634518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.634518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.634518 (E_RNA) where: Base-Base interactions energy: -642.213 where: short stacking energy: -261.855 Base-Backbone interact. energy: -1.322 local terms energy: -259.099390 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -59.262 flat angles P-C4'-P energy: -32.086 tors. eta vs tors. theta energy: -81.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -826.158998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.158998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.158998 (E_RNA) where: Base-Base interactions energy: -576.737 where: short stacking energy: -242.145 Base-Backbone interact. energy: -0.493 local terms energy: -248.929606 where: bonds (distance) C4'-P energy: -49.439 bonds (distance) P-C4' energy: -48.678 flat angles C4'-P-C4' energy: -46.544 flat angles P-C4'-P energy: -45.102 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: 4, replica: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -829.824040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.824040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.824040 (E_RNA) where: Base-Base interactions energy: -570.806 where: short stacking energy: -247.835 Base-Backbone interact. energy: 1.967 local terms energy: -260.985520 where: bonds (distance) C4'-P energy: -55.097 bonds (distance) P-C4' energy: -36.797 flat angles C4'-P-C4' energy: -57.295 flat angles P-C4'-P energy: -41.649 tors. eta vs tors. theta energy: -70.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -785.177636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.177636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.177636 (E_RNA) where: Base-Base interactions energy: -541.652 where: short stacking energy: -219.498 Base-Backbone interact. energy: -1.294 local terms energy: -242.230978 where: bonds (distance) C4'-P energy: -41.899 bonds (distance) P-C4' energy: -49.618 flat angles C4'-P-C4' energy: -51.523 flat angles P-C4'-P energy: -33.677 tors. eta vs tors. theta energy: -65.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -612.476217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.476217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.476217 (E_RNA) where: Base-Base interactions energy: -404.069 where: short stacking energy: -184.847 Base-Backbone interact. energy: -0.392 local terms energy: -208.015078 where: bonds (distance) C4'-P energy: -36.925 bonds (distance) P-C4' energy: -49.502 flat angles C4'-P-C4' energy: -53.521 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -43.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -605.962622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.962622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.962622 (E_RNA) where: Base-Base interactions energy: -409.950 where: short stacking energy: -181.208 Base-Backbone interact. energy: -1.111 local terms energy: -194.902222 where: bonds (distance) C4'-P energy: -39.927 bonds (distance) P-C4' energy: -49.169 flat angles C4'-P-C4' energy: -41.834 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -395.269578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.269578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.269578 (E_RNA) where: Base-Base interactions energy: -226.996 where: short stacking energy: -120.385 Base-Backbone interact. energy: -0.371 local terms energy: -167.902037 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -45.360 flat angles C4'-P-C4' energy: -39.223 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -28.630 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: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -409.272775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.272775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.272775 (E_RNA) where: Base-Base interactions energy: -237.099 where: short stacking energy: -135.590 Base-Backbone interact. energy: -1.621 local terms energy: -170.553362 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -39.649 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -23.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -226.386613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.386613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.386613 (E_RNA) where: Base-Base interactions energy: -87.840 where: short stacking energy: -77.727 Base-Backbone interact. energy: 0.521 local terms energy: -139.068073 where: bonds (distance) C4'-P energy: -36.007 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: 0.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -936.925362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.925362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.925362 (E_RNA) where: Base-Base interactions energy: -652.780 where: short stacking energy: -295.466 Base-Backbone interact. energy: -0.101 local terms energy: -284.044532 where: bonds (distance) C4'-P energy: -53.072 bonds (distance) P-C4' energy: -48.211 flat angles C4'-P-C4' energy: -58.513 flat angles P-C4'-P energy: -35.734 tors. eta vs tors. theta energy: -88.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -903.610411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.610411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.610411 (E_RNA) where: Base-Base interactions energy: -626.522 where: short stacking energy: -269.889 Base-Backbone interact. energy: -1.149 local terms energy: -275.939833 where: bonds (distance) C4'-P energy: -46.380 bonds (distance) P-C4' energy: -55.284 flat angles C4'-P-C4' energy: -58.041 flat angles P-C4'-P energy: -40.148 tors. eta vs tors. theta energy: -76.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -825.684354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.684354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.684354 (E_RNA) where: Base-Base interactions energy: -569.813 where: short stacking energy: -241.551 Base-Backbone interact. energy: -1.740 local terms energy: -254.131742 where: bonds (distance) C4'-P energy: -50.276 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -62.098 flat angles P-C4'-P energy: -38.755 tors. eta vs tors. theta energy: -60.951 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: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -830.499835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.499835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.499835 (E_RNA) where: Base-Base interactions energy: -574.112 where: short stacking energy: -239.397 Base-Backbone interact. energy: -0.809 local terms energy: -255.578430 where: bonds (distance) C4'-P energy: -48.005 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -58.081 flat angles P-C4'-P energy: -35.670 tors. eta vs tors. theta energy: -73.141 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: 2 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -783.827783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.827783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.827783 (E_RNA) where: Base-Base interactions energy: -518.202 where: short stacking energy: -213.179 Base-Backbone interact. energy: -0.258 local terms energy: -265.368126 where: bonds (distance) C4'-P energy: -54.452 bonds (distance) P-C4' energy: -46.922 flat angles C4'-P-C4' energy: -51.935 flat angles P-C4'-P energy: -36.616 tors. eta vs tors. theta energy: -75.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -642.409876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.409876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.409876 (E_RNA) where: Base-Base interactions energy: -412.844 where: short stacking energy: -194.378 Base-Backbone interact. energy: -0.070 local terms energy: -229.495992 where: bonds (distance) C4'-P energy: -48.552 bonds (distance) P-C4' energy: -49.369 flat angles C4'-P-C4' energy: -56.727 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -43.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -599.137820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.137820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.137820 (E_RNA) where: Base-Base interactions energy: -374.387 where: short stacking energy: -177.660 Base-Backbone interact. energy: -0.291 local terms energy: -224.459497 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -53.464 flat angles C4'-P-C4' energy: -53.260 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -42.998 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: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -469.713593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.713593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.713593 (E_RNA) where: Base-Base interactions energy: -302.720 where: short stacking energy: -132.724 Base-Backbone interact. energy: 2.666 local terms energy: -169.659388 where: bonds (distance) C4'-P energy: -38.283 bonds (distance) P-C4' energy: -45.372 flat angles C4'-P-C4' energy: -40.762 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -15.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -379.208057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.208057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.208057 (E_RNA) where: Base-Base interactions energy: -197.493 where: short stacking energy: -97.841 Base-Backbone interact. energy: -1.929 local terms energy: -179.786005 where: bonds (distance) C4'-P energy: -52.913 bonds (distance) P-C4' energy: -55.782 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -16.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -230.075752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.075752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.075752 (E_RNA) where: Base-Base interactions energy: -84.656 where: short stacking energy: -76.561 Base-Backbone interact. energy: 0.446 local terms energy: -145.865946 where: bonds (distance) C4'-P energy: -40.734 bonds (distance) P-C4' energy: -43.114 flat angles C4'-P-C4' energy: -45.187 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: 12.174 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: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -945.465075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.465075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.465075 (E_RNA) where: Base-Base interactions energy: -645.890 where: short stacking energy: -280.108 Base-Backbone interact. energy: -0.583 local terms energy: -298.991231 where: bonds (distance) C4'-P energy: -56.741 bonds (distance) P-C4' energy: -46.561 flat angles C4'-P-C4' energy: -63.046 flat angles P-C4'-P energy: -43.758 tors. eta vs tors. theta energy: -88.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -905.971625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.971625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.971625 (E_RNA) where: Base-Base interactions energy: -621.929 where: short stacking energy: -261.307 Base-Backbone interact. energy: 0.228 local terms energy: -284.270882 where: bonds (distance) C4'-P energy: -48.807 bonds (distance) P-C4' energy: -60.100 flat angles C4'-P-C4' energy: -56.563 flat angles P-C4'-P energy: -41.194 tors. eta vs tors. theta energy: -77.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -811.251700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.251700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.251700 (E_RNA) where: Base-Base interactions energy: -566.963 where: short stacking energy: -230.105 Base-Backbone interact. energy: -0.478 local terms energy: -243.811046 where: bonds (distance) C4'-P energy: -44.694 bonds (distance) P-C4' energy: -52.554 flat angles C4'-P-C4' energy: -46.612 flat angles P-C4'-P energy: -36.457 tors. eta vs tors. theta energy: -63.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -796.335455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.335455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.335455 (E_RNA) where: Base-Base interactions energy: -546.767 where: short stacking energy: -225.622 Base-Backbone interact. energy: -1.009 local terms energy: -248.559445 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -48.146 flat angles C4'-P-C4' energy: -63.834 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -67.804 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: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -797.242055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.242055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.242055 (E_RNA) where: Base-Base interactions energy: -540.810 where: short stacking energy: -251.388 Base-Backbone interact. energy: -0.182 local terms energy: -256.250478 where: bonds (distance) C4'-P energy: -48.189 bonds (distance) P-C4' energy: -52.637 flat angles C4'-P-C4' energy: -52.659 flat angles P-C4'-P energy: -36.396 tors. eta vs tors. theta energy: -66.370 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: 6, replica: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -624.603656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.603656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.603656 (E_RNA) where: Base-Base interactions energy: -399.663 where: short stacking energy: -174.787 Base-Backbone interact. energy: 0.061 local terms energy: -225.002457 where: bonds (distance) C4'-P energy: -53.402 bonds (distance) P-C4' energy: -45.833 flat angles C4'-P-C4' energy: -53.795 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -41.950 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: 318 Temperature: 1.200000 Total energy: -605.653574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.653574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.653574 (E_RNA) where: Base-Base interactions energy: -405.414 where: short stacking energy: -182.526 Base-Backbone interact. energy: 1.627 local terms energy: -201.866080 where: bonds (distance) C4'-P energy: -36.062 bonds (distance) P-C4' energy: -50.134 flat angles C4'-P-C4' energy: -45.071 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -38.268 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: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -471.686809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.686809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.686809 (E_RNA) where: Base-Base interactions energy: -281.976 where: short stacking energy: -140.356 Base-Backbone interact. energy: -0.952 local terms energy: -188.758594 where: bonds (distance) C4'-P energy: -44.538 bonds (distance) P-C4' energy: -51.579 flat angles C4'-P-C4' energy: -44.149 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -22.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -378.927181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.927181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.927181 (E_RNA) where: Base-Base interactions energy: -202.595 where: short stacking energy: -133.698 Base-Backbone interact. energy: -1.061 local terms energy: -175.271989 where: bonds (distance) C4'-P energy: -45.803 bonds (distance) P-C4' energy: -37.921 flat angles C4'-P-C4' energy: -48.432 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -18.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -231.217492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.217492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.217492 (E_RNA) where: Base-Base interactions energy: -96.731 where: short stacking energy: -63.962 Base-Backbone interact. energy: 0.469 local terms energy: -134.955302 where: bonds (distance) C4'-P energy: -40.997 bonds (distance) P-C4' energy: -44.923 flat angles C4'-P-C4' energy: -40.512 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: 6.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -932.860036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.860036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.860036 (E_RNA) where: Base-Base interactions energy: -653.953 where: short stacking energy: -287.637 Base-Backbone interact. energy: -0.110 local terms energy: -278.796203 where: bonds (distance) C4'-P energy: -50.487 bonds (distance) P-C4' energy: -41.955 flat angles C4'-P-C4' energy: -62.119 flat angles P-C4'-P energy: -41.767 tors. eta vs tors. theta energy: -82.468 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: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -913.915821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.915821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.915821 (E_RNA) where: Base-Base interactions energy: -634.306 where: short stacking energy: -272.879 Base-Backbone interact. energy: -0.748 local terms energy: -278.861091 where: bonds (distance) C4'-P energy: -55.126 bonds (distance) P-C4' energy: -45.598 flat angles C4'-P-C4' energy: -59.768 flat angles P-C4'-P energy: -37.503 tors. eta vs tors. theta energy: -80.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -821.652514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.652514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.652514 (E_RNA) where: Base-Base interactions energy: -562.317 where: short stacking energy: -243.180 Base-Backbone interact. energy: -0.497 local terms energy: -258.838383 where: bonds (distance) C4'-P energy: -48.523 bonds (distance) P-C4' energy: -54.333 flat angles C4'-P-C4' energy: -51.739 flat angles P-C4'-P energy: -39.385 tors. eta vs tors. theta energy: -64.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -841.508536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.508536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.508536 (E_RNA) where: Base-Base interactions energy: -581.465 where: short stacking energy: -233.384 Base-Backbone interact. energy: -3.925 local terms energy: -256.118959 where: bonds (distance) C4'-P energy: -51.883 bonds (distance) P-C4' energy: -53.945 flat angles C4'-P-C4' energy: -48.172 flat angles P-C4'-P energy: -34.382 tors. eta vs tors. theta energy: -67.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -788.369607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.369607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.369607 (E_RNA) where: Base-Base interactions energy: -535.507 where: short stacking energy: -243.389 Base-Backbone interact. energy: -0.562 local terms energy: -252.300768 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -51.099 flat angles C4'-P-C4' energy: -52.336 flat angles P-C4'-P energy: -37.442 tors. eta vs tors. theta energy: -70.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -644.324682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.324682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.324682 (E_RNA) where: Base-Base interactions energy: -421.610 where: short stacking energy: -185.570 Base-Backbone interact. energy: -2.535 local terms energy: -220.179022 where: bonds (distance) C4'-P energy: -48.886 bonds (distance) P-C4' energy: -52.188 flat angles C4'-P-C4' energy: -46.931 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -44.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -600.651166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.651166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.651166 (E_RNA) where: Base-Base interactions energy: -395.594 where: short stacking energy: -180.251 Base-Backbone interact. energy: -1.717 local terms energy: -203.340041 where: bonds (distance) C4'-P energy: -52.807 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -49.024 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -481.778090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.778090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.778090 (E_RNA) where: Base-Base interactions energy: -295.312 where: short stacking energy: -155.628 Base-Backbone interact. energy: -1.783 local terms energy: -184.683080 where: bonds (distance) C4'-P energy: -41.611 bonds (distance) P-C4' energy: -49.841 flat angles C4'-P-C4' energy: -38.664 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -29.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -308.393121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.393121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.393121 (E_RNA) where: Base-Base interactions energy: -162.649 where: short stacking energy: -105.887 Base-Backbone interact. energy: -0.375 local terms energy: -145.369329 where: bonds (distance) C4'-P energy: -34.340 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -39.108 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -3.921 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: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -242.416340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.416340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.416340 (E_RNA) where: Base-Base interactions energy: -101.510 where: short stacking energy: -82.446 Base-Backbone interact. energy: -0.823 local terms energy: -140.083081 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -48.775 flat angles C4'-P-C4' energy: -40.338 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -0.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -939.550682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.550682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.550682 (E_RNA) where: Base-Base interactions energy: -666.331 where: short stacking energy: -277.032 Base-Backbone interact. energy: -0.379 local terms energy: -272.840587 where: bonds (distance) C4'-P energy: -50.724 bonds (distance) P-C4' energy: -44.991 flat angles C4'-P-C4' energy: -55.970 flat angles P-C4'-P energy: -41.442 tors. eta vs tors. theta energy: -79.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -902.625405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.625405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.625405 (E_RNA) where: Base-Base interactions energy: -616.604 where: short stacking energy: -265.266 Base-Backbone interact. energy: -1.622 local terms energy: -284.399984 where: bonds (distance) C4'-P energy: -57.301 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -61.876 flat angles P-C4'-P energy: -39.817 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: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -844.310105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.310105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.310105 (E_RNA) where: Base-Base interactions energy: -579.323 where: short stacking energy: -250.216 Base-Backbone interact. energy: 0.748 local terms energy: -265.734975 where: bonds (distance) C4'-P energy: -48.331 bonds (distance) P-C4' energy: -45.494 flat angles C4'-P-C4' energy: -59.603 flat angles P-C4'-P energy: -37.901 tors. eta vs tors. theta energy: -74.407 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: 320 Temperature: 1.050000 Total energy: -805.918733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.918733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.918733 (E_RNA) where: Base-Base interactions energy: -547.052 where: short stacking energy: -234.785 Base-Backbone interact. energy: -2.824 local terms energy: -256.043504 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -57.505 flat angles C4'-P-C4' energy: -55.240 flat angles P-C4'-P energy: -35.248 tors. eta vs tors. theta energy: -62.293 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: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -778.662242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.662242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.662242 (E_RNA) where: Base-Base interactions energy: -541.344 where: short stacking energy: -232.807 Base-Backbone interact. energy: -0.612 local terms energy: -236.705939 where: bonds (distance) C4'-P energy: -36.626 bonds (distance) P-C4' energy: -51.522 flat angles C4'-P-C4' energy: -56.634 flat angles P-C4'-P energy: -33.905 tors. eta vs tors. theta energy: -58.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -591.231104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.231104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.231104 (E_RNA) where: Base-Base interactions energy: -385.540 where: short stacking energy: -168.708 Base-Backbone interact. energy: 0.092 local terms energy: -205.783726 where: bonds (distance) C4'-P energy: -43.682 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -52.643 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -40.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -580.910687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.910687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.910687 (E_RNA) where: Base-Base interactions energy: -384.881 where: short stacking energy: -174.127 Base-Backbone interact. energy: 0.017 local terms energy: -196.046630 where: bonds (distance) C4'-P energy: -37.590 bonds (distance) P-C4' energy: -38.865 flat angles C4'-P-C4' energy: -57.266 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -38.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -459.169371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.169371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.169371 (E_RNA) where: Base-Base interactions energy: -287.576 where: short stacking energy: -133.794 Base-Backbone interact. energy: -0.674 local terms energy: -170.919340 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -49.697 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -11.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -343.254844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.254844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.254844 (E_RNA) where: Base-Base interactions energy: -188.993 where: short stacking energy: -96.281 Base-Backbone interact. energy: 0.330 local terms energy: -154.591795 where: bonds (distance) C4'-P energy: -39.507 bonds (distance) P-C4' energy: -40.243 flat angles C4'-P-C4' energy: -41.214 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -4.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -214.808781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.808781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.808781 (E_RNA) where: Base-Base interactions energy: -74.281 where: short stacking energy: -59.092 Base-Backbone interact. energy: 0.493 local terms energy: -141.020735 where: bonds (distance) C4'-P energy: -53.919 bonds (distance) P-C4' energy: -46.244 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: 8.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -948.159606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.159606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.159606 (E_RNA) where: Base-Base interactions energy: -665.134 where: short stacking energy: -273.767 Base-Backbone interact. energy: -0.828 local terms energy: -282.197015 where: bonds (distance) C4'-P energy: -47.611 bonds (distance) P-C4' energy: -48.599 flat angles C4'-P-C4' energy: -60.655 flat angles P-C4'-P energy: -44.875 tors. eta vs tors. theta energy: -80.458 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: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -899.776556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.776556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.776556 (E_RNA) where: Base-Base interactions energy: -623.487 where: short stacking energy: -265.031 Base-Backbone interact. energy: -1.123 local terms energy: -275.166260 where: bonds (distance) C4'-P energy: -50.939 bonds (distance) P-C4' energy: -55.744 flat angles C4'-P-C4' energy: -53.037 flat angles P-C4'-P energy: -40.799 tors. eta vs tors. theta energy: -74.647 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: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -832.497302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.497302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.497302 (E_RNA) where: Base-Base interactions energy: -550.522 where: short stacking energy: -249.514 Base-Backbone interact. energy: -1.603 local terms energy: -280.371916 where: bonds (distance) C4'-P energy: -58.812 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -62.421 flat angles P-C4'-P energy: -45.222 tors. eta vs tors. theta energy: -69.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -779.014950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.014950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.014950 (E_RNA) where: Base-Base interactions energy: -536.318 where: short stacking energy: -227.047 Base-Backbone interact. energy: -0.832 local terms energy: -241.864945 where: bonds (distance) C4'-P energy: -46.019 bonds (distance) P-C4' energy: -52.038 flat angles C4'-P-C4' energy: -54.659 flat angles P-C4'-P energy: -33.535 tors. eta vs tors. theta energy: -55.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -787.301222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.301222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.301222 (E_RNA) where: Base-Base interactions energy: -544.879 where: short stacking energy: -233.765 Base-Backbone interact. energy: -1.950 local terms energy: -240.471836 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -51.039 flat angles C4'-P-C4' energy: -54.308 flat angles P-C4'-P energy: -34.405 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: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -610.995291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.995291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.995291 (E_RNA) where: Base-Base interactions energy: -411.451 where: short stacking energy: -185.592 Base-Backbone interact. energy: -1.140 local terms energy: -198.404104 where: bonds (distance) C4'-P energy: -44.806 bonds (distance) P-C4' energy: -35.278 flat angles C4'-P-C4' energy: -40.896 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -51.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -579.186733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.186733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.186733 (E_RNA) where: Base-Base interactions energy: -378.565 where: short stacking energy: -171.084 Base-Backbone interact. energy: -0.470 local terms energy: -200.151225 where: bonds (distance) C4'-P energy: -40.942 bonds (distance) P-C4' energy: -47.778 flat angles C4'-P-C4' energy: -47.060 flat angles P-C4'-P energy: -31.164 tors. eta vs tors. theta energy: -33.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -507.314933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.314933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.314933 (E_RNA) where: Base-Base interactions energy: -313.187 where: short stacking energy: -147.689 Base-Backbone interact. energy: -0.565 local terms energy: -193.563109 where: bonds (distance) C4'-P energy: -33.680 bonds (distance) P-C4' energy: -48.160 flat angles C4'-P-C4' energy: -48.524 flat angles P-C4'-P energy: -34.047 tors. eta vs tors. theta energy: -29.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -319.117293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.117293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.117293 (E_RNA) where: Base-Base interactions energy: -174.554 where: short stacking energy: -101.066 Base-Backbone interact. energy: 0.600 local terms energy: -145.163269 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -51.670 flat angles C4'-P-C4' energy: -47.221 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -3.631 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: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -244.590973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.590973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.590973 (E_RNA) where: Base-Base interactions energy: -103.972 where: short stacking energy: -79.751 Base-Backbone interact. energy: 0.929 local terms energy: -141.548175 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -49.375 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -7.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -935.629834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.629834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.629834 (E_RNA) where: Base-Base interactions energy: -658.202 where: short stacking energy: -277.215 Base-Backbone interact. energy: -0.398 local terms energy: -277.029306 where: bonds (distance) C4'-P energy: -49.020 bonds (distance) P-C4' energy: -50.019 flat angles C4'-P-C4' energy: -59.636 flat angles P-C4'-P energy: -37.226 tors. eta vs tors. theta energy: -81.128 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: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -891.191595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.191595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.191595 (E_RNA) where: Base-Base interactions energy: -628.685 where: short stacking energy: -265.681 Base-Backbone interact. energy: 2.936 local terms energy: -265.442735 where: bonds (distance) C4'-P energy: -45.883 bonds (distance) P-C4' energy: -46.989 flat angles C4'-P-C4' energy: -59.837 flat angles P-C4'-P energy: -37.268 tors. eta vs tors. theta energy: -75.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -824.473036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.473036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.473036 (E_RNA) where: Base-Base interactions energy: -555.413 where: short stacking energy: -238.717 Base-Backbone interact. energy: -1.884 local terms energy: -267.176632 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -55.714 flat angles C4'-P-C4' energy: -58.889 flat angles P-C4'-P energy: -45.142 tors. eta vs tors. theta energy: -67.715 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: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -806.634219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.634219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.634219 (E_RNA) where: Base-Base interactions energy: -549.969 where: short stacking energy: -235.543 Base-Backbone interact. energy: -1.352 local terms energy: -255.313147 where: bonds (distance) C4'-P energy: -52.851 bonds (distance) P-C4' energy: -48.613 flat angles C4'-P-C4' energy: -53.602 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -68.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -706.575486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.575486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.575486 (E_RNA) where: Base-Base interactions energy: -485.636 where: short stacking energy: -219.726 Base-Backbone interact. energy: -1.137 local terms energy: -219.802841 where: bonds (distance) C4'-P energy: -40.745 bonds (distance) P-C4' energy: -46.831 flat angles C4'-P-C4' energy: -40.969 flat angles P-C4'-P energy: -31.464 tors. eta vs tors. theta energy: -59.793 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: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -625.704737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.704737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.704737 (E_RNA) where: Base-Base interactions energy: -403.998 where: short stacking energy: -185.420 Base-Backbone interact. energy: 0.237 local terms energy: -221.943996 where: bonds (distance) C4'-P energy: -54.322 bonds (distance) P-C4' energy: -47.046 flat angles C4'-P-C4' energy: -51.337 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -43.283 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: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -608.829229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.829229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.829229 (E_RNA) where: Base-Base interactions energy: -405.803 where: short stacking energy: -188.626 Base-Backbone interact. energy: 0.071 local terms energy: -203.098006 where: bonds (distance) C4'-P energy: -40.455 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -47.161 flat angles P-C4'-P energy: -33.721 tors. eta vs tors. theta energy: -43.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -501.852053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.852053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.852053 (E_RNA) where: Base-Base interactions energy: -314.491 where: short stacking energy: -146.788 Base-Backbone interact. energy: 3.349 local terms energy: -190.709148 where: bonds (distance) C4'-P energy: -50.522 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -51.090 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -23.338 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: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -310.550823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.550823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.550823 (E_RNA) where: Base-Base interactions energy: -166.778 where: short stacking energy: -86.365 Base-Backbone interact. energy: -0.357 local terms energy: -143.416438 where: bonds (distance) C4'-P energy: -37.399 bonds (distance) P-C4' energy: -45.024 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: 2.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -222.848572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.848572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.848572 (E_RNA) where: Base-Base interactions energy: -77.886 where: short stacking energy: -58.595 Base-Backbone interact. energy: -2.340 local terms energy: -142.622163 where: bonds (distance) C4'-P energy: -46.633 bonds (distance) P-C4' energy: -45.300 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: 8.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -942.556501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.556501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.556501 (E_RNA) where: Base-Base interactions energy: -673.741 where: short stacking energy: -287.816 Base-Backbone interact. energy: -0.468 local terms energy: -268.347599 where: bonds (distance) C4'-P energy: -48.045 bonds (distance) P-C4' energy: -49.401 flat angles C4'-P-C4' energy: -57.840 flat angles P-C4'-P energy: -36.300 tors. eta vs tors. theta energy: -76.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -873.777724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.777724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.777724 (E_RNA) where: Base-Base interactions energy: -598.593 where: short stacking energy: -252.436 Base-Backbone interact. energy: 1.421 local terms energy: -276.605896 where: bonds (distance) C4'-P energy: -54.533 bonds (distance) P-C4' energy: -52.831 flat angles C4'-P-C4' energy: -59.512 flat angles P-C4'-P energy: -34.498 tors. eta vs tors. theta energy: -75.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -826.306526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.306526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.306526 (E_RNA) where: Base-Base interactions energy: -577.284 where: short stacking energy: -239.540 Base-Backbone interact. energy: -0.454 local terms energy: -248.568500 where: bonds (distance) C4'-P energy: -53.102 bonds (distance) P-C4' energy: -46.976 flat angles C4'-P-C4' energy: -52.011 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -66.401 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: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -800.918120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.918120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.918120 (E_RNA) where: Base-Base interactions energy: -562.356 where: short stacking energy: -236.001 Base-Backbone interact. energy: -1.360 local terms energy: -237.201563 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -45.347 flat angles C4'-P-C4' energy: -51.151 flat angles P-C4'-P energy: -30.707 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: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -732.111668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.111668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.111668 (E_RNA) where: Base-Base interactions energy: -491.151 where: short stacking energy: -212.991 Base-Backbone interact. energy: 1.112 local terms energy: -242.072693 where: bonds (distance) C4'-P energy: -45.681 bonds (distance) P-C4' energy: -50.255 flat angles C4'-P-C4' energy: -55.752 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -59.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -656.309088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.309088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.309088 (E_RNA) where: Base-Base interactions energy: -418.804 where: short stacking energy: -192.560 Base-Backbone interact. energy: -1.620 local terms energy: -235.884880 where: bonds (distance) C4'-P energy: -46.522 bonds (distance) P-C4' energy: -49.781 flat angles C4'-P-C4' energy: -50.892 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -61.085 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: 323 Temperature: 1.200000 Total energy: -604.458063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.458063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.458063 (E_RNA) where: Base-Base interactions energy: -407.848 where: short stacking energy: -187.002 Base-Backbone interact. energy: -0.237 local terms energy: -196.372482 where: bonds (distance) C4'-P energy: -38.280 bonds (distance) P-C4' energy: -41.824 flat angles C4'-P-C4' energy: -46.903 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -41.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -535.120732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.120732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.120732 (E_RNA) where: Base-Base interactions energy: -335.684 where: short stacking energy: -146.451 Base-Backbone interact. energy: -0.611 local terms energy: -198.825471 where: bonds (distance) C4'-P energy: -44.979 bonds (distance) P-C4' energy: -53.778 flat angles C4'-P-C4' energy: -44.137 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -27.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -324.483537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.483537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.483537 (E_RNA) where: Base-Base interactions energy: -177.690 where: short stacking energy: -104.913 Base-Backbone interact. energy: 0.213 local terms energy: -147.006358 where: bonds (distance) C4'-P energy: -33.446 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -37.985 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -7.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -222.890243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.890243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.890243 (E_RNA) where: Base-Base interactions energy: -86.383 where: short stacking energy: -84.432 Base-Backbone interact. energy: -0.689 local terms energy: -135.818365 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -39.911 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -18.495 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: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -954.045332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.045332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.045332 (E_RNA) where: Base-Base interactions energy: -654.483 where: short stacking energy: -280.270 Base-Backbone interact. energy: -0.244 local terms energy: -299.317798 where: bonds (distance) C4'-P energy: -48.684 bonds (distance) P-C4' energy: -56.700 flat angles C4'-P-C4' energy: -65.309 flat angles P-C4'-P energy: -44.013 tors. eta vs tors. theta energy: -84.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -897.450055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.450055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.450055 (E_RNA) where: Base-Base interactions energy: -618.038 where: short stacking energy: -264.984 Base-Backbone interact. energy: 1.177 local terms energy: -280.589551 where: bonds (distance) C4'-P energy: -57.283 bonds (distance) P-C4' energy: -52.065 flat angles C4'-P-C4' energy: -53.957 flat angles P-C4'-P energy: -39.144 tors. eta vs tors. theta energy: -78.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -826.837060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.837060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.837060 (E_RNA) where: Base-Base interactions energy: -565.666 where: short stacking energy: -249.795 Base-Backbone interact. energy: -1.709 local terms energy: -259.461900 where: bonds (distance) C4'-P energy: -50.871 bonds (distance) P-C4' energy: -48.532 flat angles C4'-P-C4' energy: -45.968 flat angles P-C4'-P energy: -40.078 tors. eta vs tors. theta energy: -74.013 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: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -837.335610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.335610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.335610 (E_RNA) where: Base-Base interactions energy: -575.969 where: short stacking energy: -249.892 Base-Backbone interact. energy: 0.423 local terms energy: -261.788755 where: bonds (distance) C4'-P energy: -50.809 bonds (distance) P-C4' energy: -48.428 flat angles C4'-P-C4' energy: -52.457 flat angles P-C4'-P energy: -37.861 tors. eta vs tors. theta energy: -72.233 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: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -659.198975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.198975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.198975 (E_RNA) where: Base-Base interactions energy: -421.979 where: short stacking energy: -210.797 Base-Backbone interact. energy: -0.456 local terms energy: -236.764747 where: bonds (distance) C4'-P energy: -49.230 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -55.557 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -56.101 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: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -718.772226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.772226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.772226 (E_RNA) where: Base-Base interactions energy: -499.880 where: short stacking energy: -220.756 Base-Backbone interact. energy: -1.511 local terms energy: -217.381569 where: bonds (distance) C4'-P energy: -44.152 bonds (distance) P-C4' energy: -41.519 flat angles C4'-P-C4' energy: -48.674 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -619.765340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.765340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.765340 (E_RNA) where: Base-Base interactions energy: -413.863 where: short stacking energy: -161.736 Base-Backbone interact. energy: 0.365 local terms energy: -206.267120 where: bonds (distance) C4'-P energy: -48.310 bonds (distance) P-C4' energy: -46.655 flat angles C4'-P-C4' energy: -45.061 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -43.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -557.876767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.876767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.876767 (E_RNA) where: Base-Base interactions energy: -367.218 where: short stacking energy: -168.262 Base-Backbone interact. energy: -0.113 local terms energy: -190.545540 where: bonds (distance) C4'-P energy: -39.460 bonds (distance) P-C4' energy: -37.597 flat angles C4'-P-C4' energy: -44.076 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -344.220846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.220846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.220846 (E_RNA) where: Base-Base interactions energy: -190.565 where: short stacking energy: -102.432 Base-Backbone interact. energy: 2.138 local terms energy: -155.794212 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -53.731 flat angles C4'-P-C4' energy: -40.845 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: 2.533 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: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -237.339499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.339499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.339499 (E_RNA) where: Base-Base interactions energy: -82.470 where: short stacking energy: -72.885 Base-Backbone interact. energy: -0.492 local terms energy: -154.377591 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -45.546 flat angles C4'-P-C4' energy: -44.316 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: 1.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -937.470500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.470500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.470500 (E_RNA) where: Base-Base interactions energy: -646.376 where: short stacking energy: -282.716 Base-Backbone interact. energy: -1.512 local terms energy: -289.582373 where: bonds (distance) C4'-P energy: -53.083 bonds (distance) P-C4' energy: -51.160 flat angles C4'-P-C4' energy: -57.373 flat angles P-C4'-P energy: -43.932 tors. eta vs tors. theta energy: -84.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -878.359565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.359565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.359565 (E_RNA) where: Base-Base interactions energy: -614.611 where: short stacking energy: -251.495 Base-Backbone interact. energy: 0.377 local terms energy: -264.126117 where: bonds (distance) C4'-P energy: -52.981 bonds (distance) P-C4' energy: -45.498 flat angles C4'-P-C4' energy: -53.763 flat angles P-C4'-P energy: -35.836 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: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -849.889564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.889564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.889564 (E_RNA) where: Base-Base interactions energy: -588.492 where: short stacking energy: -254.765 Base-Backbone interact. energy: -0.878 local terms energy: -260.519502 where: bonds (distance) C4'-P energy: -48.725 bonds (distance) P-C4' energy: -49.739 flat angles C4'-P-C4' energy: -49.372 flat angles P-C4'-P energy: -39.481 tors. eta vs tors. theta energy: -73.203 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: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -812.425075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.425075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.425075 (E_RNA) where: Base-Base interactions energy: -560.240 where: short stacking energy: -245.945 Base-Backbone interact. energy: -0.979 local terms energy: -251.206192 where: bonds (distance) C4'-P energy: -41.851 bonds (distance) P-C4' energy: -46.067 flat angles C4'-P-C4' energy: -56.100 flat angles P-C4'-P energy: -40.123 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: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -651.643597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.643597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.643597 (E_RNA) where: Base-Base interactions energy: -447.881 where: short stacking energy: -217.336 Base-Backbone interact. energy: 0.164 local terms energy: -203.926440 where: bonds (distance) C4'-P energy: -35.473 bonds (distance) P-C4' energy: -38.102 flat angles C4'-P-C4' energy: -48.806 flat angles P-C4'-P energy: -31.086 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: 6, replica: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -728.089092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.089092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.089092 (E_RNA) where: Base-Base interactions energy: -503.950 where: short stacking energy: -221.779 Base-Backbone interact. energy: -0.422 local terms energy: -223.716899 where: bonds (distance) C4'-P energy: -34.111 bonds (distance) P-C4' energy: -52.711 flat angles C4'-P-C4' energy: -55.310 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -53.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -612.268254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.268254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.268254 (E_RNA) where: Base-Base interactions energy: -387.622 where: short stacking energy: -189.723 Base-Backbone interact. energy: -0.420 local terms energy: -224.227074 where: bonds (distance) C4'-P energy: -47.163 bonds (distance) P-C4' energy: -52.986 flat angles C4'-P-C4' energy: -45.737 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -47.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -529.434151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.434151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.434151 (E_RNA) where: Base-Base interactions energy: -326.901 where: short stacking energy: -144.443 Base-Backbone interact. energy: -1.535 local terms energy: -200.998825 where: bonds (distance) C4'-P energy: -45.955 bonds (distance) P-C4' energy: -45.225 flat angles C4'-P-C4' energy: -42.645 flat angles P-C4'-P energy: -32.524 tors. eta vs tors. theta energy: -34.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -336.993937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.993937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.993937 (E_RNA) where: Base-Base interactions energy: -158.332 where: short stacking energy: -98.158 Base-Backbone interact. energy: 3.471 local terms energy: -182.132872 where: bonds (distance) C4'-P energy: -50.355 bonds (distance) P-C4' energy: -46.325 flat angles C4'-P-C4' energy: -44.614 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -12.295 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: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -234.629134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.629134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.629134 (E_RNA) where: Base-Base interactions energy: -98.761 where: short stacking energy: -80.180 Base-Backbone interact. energy: 2.618 local terms energy: -138.485573 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -43.042 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -7.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -944.136642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.136642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.136642 (E_RNA) where: Base-Base interactions energy: -652.145 where: short stacking energy: -275.945 Base-Backbone interact. energy: -1.295 local terms energy: -290.697029 where: bonds (distance) C4'-P energy: -52.636 bonds (distance) P-C4' energy: -55.803 flat angles C4'-P-C4' energy: -60.370 flat angles P-C4'-P energy: -40.052 tors. eta vs tors. theta energy: -81.836 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: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -881.131368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.131368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.131368 (E_RNA) where: Base-Base interactions energy: -611.155 where: short stacking energy: -257.943 Base-Backbone interact. energy: 0.470 local terms energy: -270.446313 where: bonds (distance) C4'-P energy: -53.047 bonds (distance) P-C4' energy: -45.082 flat angles C4'-P-C4' energy: -55.898 flat angles P-C4'-P energy: -40.164 tors. eta vs tors. theta energy: -76.256 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: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -849.762294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.762294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.762294 (E_RNA) where: Base-Base interactions energy: -579.104 where: short stacking energy: -267.013 Base-Backbone interact. energy: -1.489 local terms energy: -269.169030 where: bonds (distance) C4'-P energy: -52.287 bonds (distance) P-C4' energy: -49.934 flat angles C4'-P-C4' energy: -53.999 flat angles P-C4'-P energy: -39.723 tors. eta vs tors. theta energy: -73.226 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: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -819.613628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.613628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.613628 (E_RNA) where: Base-Base interactions energy: -564.421 where: short stacking energy: -232.791 Base-Backbone interact. energy: -1.199 local terms energy: -253.994242 where: bonds (distance) C4'-P energy: -47.134 bonds (distance) P-C4' energy: -51.718 flat angles C4'-P-C4' energy: -57.316 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -69.404 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: 326 Temperature: 1.100000 Total energy: -774.343419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.343419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.343419 (E_RNA) where: Base-Base interactions energy: -539.165 where: short stacking energy: -228.775 Base-Backbone interact. energy: -1.314 local terms energy: -233.864533 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -48.817 flat angles C4'-P-C4' energy: -50.348 flat angles P-C4'-P energy: -39.360 tors. eta vs tors. theta energy: -57.150 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: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -649.648582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.648582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.648582 (E_RNA) where: Base-Base interactions energy: -426.344 where: short stacking energy: -207.283 Base-Backbone interact. energy: -1.939 local terms energy: -221.364921 where: bonds (distance) C4'-P energy: -47.319 bonds (distance) P-C4' energy: -38.130 flat angles C4'-P-C4' energy: -46.295 flat angles P-C4'-P energy: -33.027 tors. eta vs tors. theta energy: -56.594 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: 326 Temperature: 1.200000 Total energy: -621.770085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.770085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.770085 (E_RNA) where: Base-Base interactions energy: -414.298 where: short stacking energy: -189.840 Base-Backbone interact. energy: -0.588 local terms energy: -206.884185 where: bonds (distance) C4'-P energy: -43.316 bonds (distance) P-C4' energy: -36.756 flat angles C4'-P-C4' energy: -53.019 flat angles P-C4'-P energy: -31.695 tors. eta vs tors. theta energy: -42.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -520.355974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.355974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.355974 (E_RNA) where: Base-Base interactions energy: -341.506 where: short stacking energy: -160.917 Base-Backbone interact. energy: -0.345 local terms energy: -178.505637 where: bonds (distance) C4'-P energy: -35.202 bonds (distance) P-C4' energy: -44.207 flat angles C4'-P-C4' energy: -43.673 flat angles P-C4'-P energy: -18.571 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: 9, replica: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -381.933732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.933732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.933732 (E_RNA) where: Base-Base interactions energy: -209.382 where: short stacking energy: -122.484 Base-Backbone interact. energy: 0.714 local terms energy: -173.265936 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -45.473 flat angles C4'-P-C4' energy: -40.693 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -14.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -227.034503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.034503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.034503 (E_RNA) where: Base-Base interactions energy: -77.685 where: short stacking energy: -67.555 Base-Backbone interact. energy: 1.001 local terms energy: -150.349948 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -47.994 flat angles C4'-P-C4' energy: -42.527 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: 3.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -942.554136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.554136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.554136 (E_RNA) where: Base-Base interactions energy: -667.046 where: short stacking energy: -279.625 Base-Backbone interact. energy: -0.541 local terms energy: -274.966797 where: bonds (distance) C4'-P energy: -56.161 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -58.226 flat angles P-C4'-P energy: -40.080 tors. eta vs tors. theta energy: -80.085 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: 327 Temperature: 0.950000 Total energy: -866.289545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.289545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.289545 (E_RNA) where: Base-Base interactions energy: -590.446 where: short stacking energy: -258.121 Base-Backbone interact. energy: -0.701 local terms energy: -275.142945 where: bonds (distance) C4'-P energy: -55.151 bonds (distance) P-C4' energy: -48.962 flat angles C4'-P-C4' energy: -56.656 flat angles P-C4'-P energy: -37.329 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: 3, replica: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -861.724934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.724934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.724934 (E_RNA) where: Base-Base interactions energy: -595.919 where: short stacking energy: -230.851 Base-Backbone interact. energy: -2.233 local terms energy: -263.573022 where: bonds (distance) C4'-P energy: -54.801 bonds (distance) P-C4' energy: -49.943 flat angles C4'-P-C4' energy: -55.954 flat angles P-C4'-P energy: -35.589 tors. eta vs tors. theta energy: -67.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -818.904911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.904911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.904911 (E_RNA) where: Base-Base interactions energy: -562.228 where: short stacking energy: -243.326 Base-Backbone interact. energy: -0.767 local terms energy: -255.909662 where: bonds (distance) C4'-P energy: -48.347 bonds (distance) P-C4' energy: -45.014 flat angles C4'-P-C4' energy: -54.285 flat angles P-C4'-P energy: -40.061 tors. eta vs tors. theta energy: -68.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -800.263771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.263771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.263771 (E_RNA) where: Base-Base interactions energy: -540.822 where: short stacking energy: -229.009 Base-Backbone interact. energy: -2.154 local terms energy: -257.287194 where: bonds (distance) C4'-P energy: -51.090 bonds (distance) P-C4' energy: -51.751 flat angles C4'-P-C4' energy: -54.358 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -67.226 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: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -640.112665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.112665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.112665 (E_RNA) where: Base-Base interactions energy: -404.840 where: short stacking energy: -177.456 Base-Backbone interact. energy: -2.590 local terms energy: -232.682697 where: bonds (distance) C4'-P energy: -46.906 bonds (distance) P-C4' energy: -55.074 flat angles C4'-P-C4' energy: -52.892 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -619.841247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.841247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.841247 (E_RNA) where: Base-Base interactions energy: -417.388 where: short stacking energy: -183.521 Base-Backbone interact. energy: -1.308 local terms energy: -201.145680 where: bonds (distance) C4'-P energy: -50.421 bonds (distance) P-C4' energy: -40.161 flat angles C4'-P-C4' energy: -40.767 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -41.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -468.646925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.646925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.646925 (E_RNA) where: Base-Base interactions energy: -281.818 where: short stacking energy: -127.271 Base-Backbone interact. energy: 8.113 local terms energy: -194.942152 where: bonds (distance) C4'-P energy: -52.348 bonds (distance) P-C4' energy: -49.935 flat angles C4'-P-C4' energy: -46.384 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -14.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -368.457151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.457151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.457151 (E_RNA) where: Base-Base interactions energy: -189.964 where: short stacking energy: -100.018 Base-Backbone interact. energy: -1.294 local terms energy: -177.199683 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -52.064 flat angles C4'-P-C4' energy: -40.311 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -14.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -275.516808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.516808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.516808 (E_RNA) where: Base-Base interactions energy: -132.917 where: short stacking energy: -89.856 Base-Backbone interact. energy: -0.056 local terms energy: -142.544242 where: bonds (distance) C4'-P energy: -43.860 bonds (distance) P-C4' energy: -40.572 flat angles C4'-P-C4' energy: -38.626 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: 2.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -961.424951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.424951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.424951 (E_RNA) where: Base-Base interactions energy: -666.209 where: short stacking energy: -287.087 Base-Backbone interact. energy: -1.504 local terms energy: -293.711530 where: bonds (distance) C4'-P energy: -48.286 bonds (distance) P-C4' energy: -59.051 flat angles C4'-P-C4' energy: -58.812 flat angles P-C4'-P energy: -39.944 tors. eta vs tors. theta energy: -87.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -849.796869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.796869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.796869 (E_RNA) where: Base-Base interactions energy: -573.014 where: short stacking energy: -248.177 Base-Backbone interact. energy: -0.158 local terms energy: -276.625009 where: bonds (distance) C4'-P energy: -50.362 bonds (distance) P-C4' energy: -52.812 flat angles C4'-P-C4' energy: -57.473 flat angles P-C4'-P energy: -43.848 tors. eta vs tors. theta energy: -72.129 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: 3, replica: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -866.843997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.843997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.843997 (E_RNA) where: Base-Base interactions energy: -598.124 where: short stacking energy: -253.029 Base-Backbone interact. energy: -1.179 local terms energy: -267.541935 where: bonds (distance) C4'-P energy: -56.487 bonds (distance) P-C4' energy: -49.434 flat angles C4'-P-C4' energy: -56.814 flat angles P-C4'-P energy: -31.371 tors. eta vs tors. theta energy: -73.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -811.446679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.446679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.446679 (E_RNA) where: Base-Base interactions energy: -554.925 where: short stacking energy: -236.008 Base-Backbone interact. energy: -0.727 local terms energy: -255.794760 where: bonds (distance) C4'-P energy: -41.611 bonds (distance) P-C4' energy: -56.556 flat angles C4'-P-C4' energy: -47.811 flat angles P-C4'-P energy: -38.184 tors. eta vs tors. theta energy: -71.632 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: 328 Temperature: 1.100000 Total energy: -817.090220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.090220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.090220 (E_RNA) where: Base-Base interactions energy: -562.087 where: short stacking energy: -234.932 Base-Backbone interact. energy: -1.053 local terms energy: -253.949540 where: bonds (distance) C4'-P energy: -47.614 bonds (distance) P-C4' energy: -45.597 flat angles C4'-P-C4' energy: -53.995 flat angles P-C4'-P energy: -35.546 tors. eta vs tors. theta energy: -71.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -638.887325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.887325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.887325 (E_RNA) where: Base-Base interactions energy: -421.789 where: short stacking energy: -201.491 Base-Backbone interact. energy: -0.196 local terms energy: -216.902193 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -45.107 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -53.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -526.720494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.720494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.720494 (E_RNA) where: Base-Base interactions energy: -335.698 where: short stacking energy: -151.660 Base-Backbone interact. energy: -1.030 local terms energy: -189.991864 where: bonds (distance) C4'-P energy: -50.131 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -41.820 flat angles P-C4'-P energy: -36.844 tors. eta vs tors. theta energy: -16.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -595.956664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.956664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.956664 (E_RNA) where: Base-Base interactions energy: -394.392 where: short stacking energy: -182.173 Base-Backbone interact. energy: -0.599 local terms energy: -200.965049 where: bonds (distance) C4'-P energy: -39.186 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -50.729 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -41.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -355.823743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.823743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.823743 (E_RNA) where: Base-Base interactions energy: -206.526 where: short stacking energy: -111.409 Base-Backbone interact. energy: -0.141 local terms energy: -149.156657 where: bonds (distance) C4'-P energy: -44.739 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -39.828 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -6.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -280.395914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.395914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.395914 (E_RNA) where: Base-Base interactions energy: -136.958 where: short stacking energy: -73.867 Base-Backbone interact. energy: -0.234 local terms energy: -143.203908 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -2.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -935.858312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.858312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.858312 (E_RNA) where: Base-Base interactions energy: -655.245 where: short stacking energy: -289.202 Base-Backbone interact. energy: -0.628 local terms energy: -279.984839 where: bonds (distance) C4'-P energy: -49.341 bonds (distance) P-C4' energy: -46.319 flat angles C4'-P-C4' energy: -60.087 flat angles P-C4'-P energy: -38.955 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: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -889.085525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.085525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.085525 (E_RNA) where: Base-Base interactions energy: -609.638 where: short stacking energy: -265.289 Base-Backbone interact. energy: -1.479 local terms energy: -277.968462 where: bonds (distance) C4'-P energy: -47.999 bonds (distance) P-C4' energy: -49.702 flat angles C4'-P-C4' energy: -61.974 flat angles P-C4'-P energy: -41.542 tors. eta vs tors. theta energy: -76.752 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: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -845.667528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.667528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.667528 (E_RNA) where: Base-Base interactions energy: -585.400 where: short stacking energy: -234.968 Base-Backbone interact. energy: -1.388 local terms energy: -258.879014 where: bonds (distance) C4'-P energy: -49.386 bonds (distance) P-C4' energy: -49.535 flat angles C4'-P-C4' energy: -56.900 flat angles P-C4'-P energy: -36.470 tors. eta vs tors. theta energy: -66.588 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: 329 Temperature: 1.050000 Total energy: -810.137495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.137495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.137495 (E_RNA) where: Base-Base interactions energy: -569.974 where: short stacking energy: -242.383 Base-Backbone interact. energy: -0.793 local terms energy: -239.369793 where: bonds (distance) C4'-P energy: -39.262 bonds (distance) P-C4' energy: -52.724 flat angles C4'-P-C4' energy: -52.092 flat angles P-C4'-P energy: -27.776 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: 5, replica: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -802.199969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.199969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.199969 (E_RNA) where: Base-Base interactions energy: -552.916 where: short stacking energy: -239.239 Base-Backbone interact. energy: -2.819 local terms energy: -246.465641 where: bonds (distance) C4'-P energy: -47.423 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -52.585 flat angles P-C4'-P energy: -34.248 tors. eta vs tors. theta energy: -65.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -672.289908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.289908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.289908 (E_RNA) where: Base-Base interactions energy: -468.222 where: short stacking energy: -216.953 Base-Backbone interact. energy: -2.494 local terms energy: -201.574652 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -45.684 flat angles C4'-P-C4' energy: -44.802 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -45.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -552.835624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.835624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.835624 (E_RNA) where: Base-Base interactions energy: -352.417 where: short stacking energy: -164.096 Base-Backbone interact. energy: -1.178 local terms energy: -199.240369 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -49.839 flat angles C4'-P-C4' energy: -52.087 flat angles P-C4'-P energy: -33.554 tors. eta vs tors. theta energy: -30.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -633.950937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.950937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.950937 (E_RNA) where: Base-Base interactions energy: -420.428 where: short stacking energy: -183.839 Base-Backbone interact. energy: -1.137 local terms energy: -212.385322 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -34.924 flat angles C4'-P-C4' energy: -52.287 flat angles P-C4'-P energy: -32.191 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -355.353709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.353709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.353709 (E_RNA) where: Base-Base interactions energy: -211.068 where: short stacking energy: -117.679 Base-Backbone interact. energy: -2.080 local terms energy: -142.205305 where: bonds (distance) C4'-P energy: -38.676 bonds (distance) P-C4' energy: -41.301 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -14.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -325.790847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.790847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.790847 (E_RNA) where: Base-Base interactions energy: -162.917 where: short stacking energy: -95.439 Base-Backbone interact. energy: -0.800 local terms energy: -162.073616 where: bonds (distance) C4'-P energy: -48.655 bonds (distance) P-C4' energy: -36.686 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -17.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -946.393361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.393361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.393361 (E_RNA) where: Base-Base interactions energy: -654.839 where: short stacking energy: -281.443 Base-Backbone interact. energy: -0.477 local terms energy: -291.077341 where: bonds (distance) C4'-P energy: -45.571 bonds (distance) P-C4' energy: -57.092 flat angles C4'-P-C4' energy: -57.977 flat angles P-C4'-P energy: -40.745 tors. eta vs tors. theta energy: -89.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -913.392463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.392463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.392463 (E_RNA) where: Base-Base interactions energy: -622.137 where: short stacking energy: -263.394 Base-Backbone interact. energy: -1.232 local terms energy: -290.023561 where: bonds (distance) C4'-P energy: -54.742 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -62.495 flat angles P-C4'-P energy: -47.038 tors. eta vs tors. theta energy: -85.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -834.106138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.106138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.106138 (E_RNA) where: Base-Base interactions energy: -575.295 where: short stacking energy: -255.308 Base-Backbone interact. energy: -0.594 local terms energy: -258.217619 where: bonds (distance) C4'-P energy: -49.658 bonds (distance) P-C4' energy: -39.274 flat angles C4'-P-C4' energy: -56.777 flat angles P-C4'-P energy: -39.005 tors. eta vs tors. theta energy: -73.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -770.884931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.884931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.884931 (E_RNA) where: Base-Base interactions energy: -525.629 where: short stacking energy: -230.075 Base-Backbone interact. energy: -1.453 local terms energy: -243.803661 where: bonds (distance) C4'-P energy: -50.070 bonds (distance) P-C4' energy: -48.266 flat angles C4'-P-C4' energy: -54.951 flat angles P-C4'-P energy: -35.977 tors. eta vs tors. theta energy: -54.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -822.527603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.527603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.527603 (E_RNA) where: Base-Base interactions energy: -562.583 where: short stacking energy: -239.071 Base-Backbone interact. energy: -0.502 local terms energy: -259.441865 where: bonds (distance) C4'-P energy: -48.393 bonds (distance) P-C4' energy: -45.643 flat angles C4'-P-C4' energy: -52.210 flat angles P-C4'-P energy: -36.820 tors. eta vs tors. theta energy: -76.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -625.185655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.185655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.185655 (E_RNA) where: Base-Base interactions energy: -406.247 where: short stacking energy: -203.955 Base-Backbone interact. energy: -0.565 local terms energy: -218.373564 where: bonds (distance) C4'-P energy: -44.182 bonds (distance) P-C4' energy: -41.275 flat angles C4'-P-C4' energy: -47.769 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -55.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -671.311480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.311480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.311480 (E_RNA) where: Base-Base interactions energy: -444.828 where: short stacking energy: -199.697 Base-Backbone interact. energy: 2.833 local terms energy: -229.315790 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -45.278 flat angles C4'-P-C4' energy: -55.098 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -57.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -542.315070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.315070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.315070 (E_RNA) where: Base-Base interactions energy: -343.159 where: short stacking energy: -144.507 Base-Backbone interact. energy: -1.918 local terms energy: -197.238243 where: bonds (distance) C4'-P energy: -50.272 bonds (distance) P-C4' energy: -37.761 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -34.233 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: 9, replica: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -381.183661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.183661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.183661 (E_RNA) where: Base-Base interactions energy: -212.292 where: short stacking energy: -112.170 Base-Backbone interact. energy: -0.472 local terms energy: -168.419745 where: bonds (distance) C4'-P energy: -43.402 bonds (distance) P-C4' energy: -47.295 flat angles C4'-P-C4' energy: -44.148 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -9.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -346.883165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.883165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.883165 (E_RNA) where: Base-Base interactions energy: -185.119 where: short stacking energy: -105.870 Base-Backbone interact. energy: -0.640 local terms energy: -161.124740 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -21.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -945.475242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.475242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.475242 (E_RNA) where: Base-Base interactions energy: -655.446 where: short stacking energy: -269.217 Base-Backbone interact. energy: -1.715 local terms energy: -288.313815 where: bonds (distance) C4'-P energy: -45.617 bonds (distance) P-C4' energy: -56.220 flat angles C4'-P-C4' energy: -59.184 flat angles P-C4'-P energy: -44.421 tors. eta vs tors. theta energy: -82.873 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: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -897.599673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.599673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.599673 (E_RNA) where: Base-Base interactions energy: -620.792 where: short stacking energy: -270.493 Base-Backbone interact. energy: -1.144 local terms energy: -275.663548 where: bonds (distance) C4'-P energy: -51.209 bonds (distance) P-C4' energy: -48.492 flat angles C4'-P-C4' energy: -55.430 flat angles P-C4'-P energy: -35.809 tors. eta vs tors. theta energy: -84.724 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: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -823.956989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.956989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.956989 (E_RNA) where: Base-Base interactions energy: -556.976 where: short stacking energy: -244.794 Base-Backbone interact. energy: -1.367 local terms energy: -265.613812 where: bonds (distance) C4'-P energy: -54.983 bonds (distance) P-C4' energy: -46.130 flat angles C4'-P-C4' energy: -57.404 flat angles P-C4'-P energy: -32.696 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: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -822.395138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.395138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.395138 (E_RNA) where: Base-Base interactions energy: -561.689 where: short stacking energy: -239.381 Base-Backbone interact. energy: -0.410 local terms energy: -260.295984 where: bonds (distance) C4'-P energy: -45.953 bonds (distance) P-C4' energy: -54.468 flat angles C4'-P-C4' energy: -52.925 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -72.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -757.729203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.729203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.729203 (E_RNA) where: Base-Base interactions energy: -506.732 where: short stacking energy: -213.834 Base-Backbone interact. energy: -2.473 local terms energy: -248.524832 where: bonds (distance) C4'-P energy: -52.395 bonds (distance) P-C4' energy: -47.493 flat angles C4'-P-C4' energy: -52.141 flat angles P-C4'-P energy: -33.815 tors. eta vs tors. theta energy: -62.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -660.718706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.718706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.718706 (E_RNA) where: Base-Base interactions energy: -446.658 where: short stacking energy: -200.191 Base-Backbone interact. energy: -3.042 local terms energy: -211.019049 where: bonds (distance) C4'-P energy: -37.065 bonds (distance) P-C4' energy: -47.328 flat angles C4'-P-C4' energy: -40.557 flat angles P-C4'-P energy: -35.858 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -624.539271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.539271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.539271 (E_RNA) where: Base-Base interactions energy: -399.411 where: short stacking energy: -195.007 Base-Backbone interact. energy: -0.303 local terms energy: -224.824603 where: bonds (distance) C4'-P energy: -46.460 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -51.012 flat angles P-C4'-P energy: -36.076 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -526.926028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.926028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.926028 (E_RNA) where: Base-Base interactions energy: -321.674 where: short stacking energy: -147.602 Base-Backbone interact. energy: 0.170 local terms energy: -205.422389 where: bonds (distance) C4'-P energy: -42.514 bonds (distance) P-C4' energy: -51.606 flat angles C4'-P-C4' energy: -51.718 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -402.344522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.344522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.344522 (E_RNA) where: Base-Base interactions energy: -224.376 where: short stacking energy: -120.726 Base-Backbone interact. energy: -1.026 local terms energy: -176.942495 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -44.770 flat angles C4'-P-C4' energy: -37.484 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -20.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -335.219068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.219068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.219068 (E_RNA) where: Base-Base interactions energy: -169.850 where: short stacking energy: -97.987 Base-Backbone interact. energy: 0.639 local terms energy: -166.008212 where: bonds (distance) C4'-P energy: -53.073 bonds (distance) P-C4' energy: -45.025 flat angles C4'-P-C4' energy: -39.410 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -4.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -939.000361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.000361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.000361 (E_RNA) where: Base-Base interactions energy: -643.169 where: short stacking energy: -267.690 Base-Backbone interact. energy: -0.675 local terms energy: -295.156507 where: bonds (distance) C4'-P energy: -58.186 bonds (distance) P-C4' energy: -52.116 flat angles C4'-P-C4' energy: -62.332 flat angles P-C4'-P energy: -42.906 tors. eta vs tors. theta energy: -79.618 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: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -886.608514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.608514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.608514 (E_RNA) where: Base-Base interactions energy: -620.210 where: short stacking energy: -254.194 Base-Backbone interact. energy: -0.837 local terms energy: -265.560858 where: bonds (distance) C4'-P energy: -51.466 bonds (distance) P-C4' energy: -50.411 flat angles C4'-P-C4' energy: -59.688 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -71.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -861.697393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.697393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.697393 (E_RNA) where: Base-Base interactions energy: -600.979 where: short stacking energy: -250.921 Base-Backbone interact. energy: 0.197 local terms energy: -260.915260 where: bonds (distance) C4'-P energy: -47.871 bonds (distance) P-C4' energy: -52.980 flat angles C4'-P-C4' energy: -51.279 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -74.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -789.854819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.854819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.854819 (E_RNA) where: Base-Base interactions energy: -535.966 where: short stacking energy: -234.251 Base-Backbone interact. energy: -0.983 local terms energy: -252.905833 where: bonds (distance) C4'-P energy: -52.118 bonds (distance) P-C4' energy: -52.618 flat angles C4'-P-C4' energy: -52.990 flat angles P-C4'-P energy: -36.414 tors. eta vs tors. theta energy: -58.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -786.058953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.058953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.058953 (E_RNA) where: Base-Base interactions energy: -526.188 where: short stacking energy: -226.855 Base-Backbone interact. energy: -1.102 local terms energy: -258.769464 where: bonds (distance) C4'-P energy: -54.337 bonds (distance) P-C4' energy: -49.036 flat angles C4'-P-C4' energy: -53.616 flat angles P-C4'-P energy: -36.529 tors. eta vs tors. theta energy: -65.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -675.879625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.879625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.879625 (E_RNA) where: Base-Base interactions energy: -444.264 where: short stacking energy: -202.119 Base-Backbone interact. energy: 0.853 local terms energy: -232.468567 where: bonds (distance) C4'-P energy: -34.026 bonds (distance) P-C4' energy: -47.243 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -61.914 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: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -599.880196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.880196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.880196 (E_RNA) where: Base-Base interactions energy: -399.558 where: short stacking energy: -180.755 Base-Backbone interact. energy: -0.786 local terms energy: -199.536249 where: bonds (distance) C4'-P energy: -46.942 bonds (distance) P-C4' energy: -43.765 flat angles C4'-P-C4' energy: -42.632 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -39.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -515.984641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.984641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.984641 (E_RNA) where: Base-Base interactions energy: -326.869 where: short stacking energy: -147.486 Base-Backbone interact. energy: 3.665 local terms energy: -192.780759 where: bonds (distance) C4'-P energy: -43.018 bonds (distance) P-C4' energy: -48.427 flat angles C4'-P-C4' energy: -49.945 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -30.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -369.353295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.353295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.353295 (E_RNA) where: Base-Base interactions energy: -210.567 where: short stacking energy: -94.983 Base-Backbone interact. energy: 1.760 local terms energy: -160.546583 where: bonds (distance) C4'-P energy: -44.600 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -5.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -338.867477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.867477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.867477 (E_RNA) where: Base-Base interactions energy: -181.731 where: short stacking energy: -97.725 Base-Backbone interact. energy: -0.253 local terms energy: -156.882630 where: bonds (distance) C4'-P energy: -45.544 bonds (distance) P-C4' energy: -46.277 flat angles C4'-P-C4' energy: -38.234 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -1.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -927.846583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.846583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.846583 (E_RNA) where: Base-Base interactions energy: -641.993 where: short stacking energy: -266.154 Base-Backbone interact. energy: -0.672 local terms energy: -285.180871 where: bonds (distance) C4'-P energy: -50.931 bonds (distance) P-C4' energy: -56.314 flat angles C4'-P-C4' energy: -55.674 flat angles P-C4'-P energy: -41.672 tors. eta vs tors. theta energy: -80.589 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: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -901.428428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.428428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.428428 (E_RNA) where: Base-Base interactions energy: -616.601 where: short stacking energy: -268.668 Base-Backbone interact. energy: -0.737 local terms energy: -284.090850 where: bonds (distance) C4'-P energy: -53.027 bonds (distance) P-C4' energy: -52.711 flat angles C4'-P-C4' energy: -56.614 flat angles P-C4'-P energy: -45.180 tors. eta vs tors. theta energy: -76.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -907.403289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.403289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.403289 (E_RNA) where: Base-Base interactions energy: -623.645 where: short stacking energy: -270.333 Base-Backbone interact. energy: -0.997 local terms energy: -282.761037 where: bonds (distance) C4'-P energy: -54.220 bonds (distance) P-C4' energy: -46.981 flat angles C4'-P-C4' energy: -64.520 flat angles P-C4'-P energy: -35.181 tors. eta vs tors. theta energy: -81.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -802.130015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.130015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.130015 (E_RNA) where: Base-Base interactions energy: -543.334 where: short stacking energy: -238.178 Base-Backbone interact. energy: -0.805 local terms energy: -257.990745 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -57.831 flat angles P-C4'-P energy: -33.483 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: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -779.285730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.285730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.285730 (E_RNA) where: Base-Base interactions energy: -534.690 where: short stacking energy: -227.009 Base-Backbone interact. energy: -0.617 local terms energy: -243.978242 where: bonds (distance) C4'-P energy: -58.722 bonds (distance) P-C4' energy: -45.236 flat angles C4'-P-C4' energy: -41.207 flat angles P-C4'-P energy: -38.752 tors. eta vs tors. theta energy: -60.062 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: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -667.677155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.677155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.677155 (E_RNA) where: Base-Base interactions energy: -451.495 where: short stacking energy: -208.780 Base-Backbone interact. energy: -1.327 local terms energy: -214.855266 where: bonds (distance) C4'-P energy: -40.628 bonds (distance) P-C4' energy: -47.583 flat angles C4'-P-C4' energy: -41.374 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -53.773 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: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -589.550485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.550485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.550485 (E_RNA) where: Base-Base interactions energy: -397.243 where: short stacking energy: -180.349 Base-Backbone interact. energy: -0.848 local terms energy: -191.459213 where: bonds (distance) C4'-P energy: -33.458 bonds (distance) P-C4' energy: -34.919 flat angles C4'-P-C4' energy: -54.997 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -45.090 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: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -498.776263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.776263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.776263 (E_RNA) where: Base-Base interactions energy: -313.476 where: short stacking energy: -133.034 Base-Backbone interact. energy: 1.369 local terms energy: -186.669761 where: bonds (distance) C4'-P energy: -47.120 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -49.404 flat angles P-C4'-P energy: -21.964 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: 9, replica: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -367.212285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.212285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.212285 (E_RNA) where: Base-Base interactions energy: -203.901 where: short stacking energy: -100.193 Base-Backbone interact. energy: 0.687 local terms energy: -163.998604 where: bonds (distance) C4'-P energy: -46.158 bonds (distance) P-C4' energy: -43.382 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -17.418 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: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -359.910092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.910092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.910092 (E_RNA) where: Base-Base interactions energy: -198.186 where: short stacking energy: -106.783 Base-Backbone interact. energy: -1.956 local terms energy: -159.767343 where: bonds (distance) C4'-P energy: -36.983 bonds (distance) P-C4' energy: -45.378 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -30.904 tors. eta vs tors. theta energy: -15.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -933.357645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.357645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.357645 (E_RNA) where: Base-Base interactions energy: -650.725 where: short stacking energy: -278.966 Base-Backbone interact. energy: -0.229 local terms energy: -282.404125 where: bonds (distance) C4'-P energy: -49.595 bonds (distance) P-C4' energy: -50.027 flat angles C4'-P-C4' energy: -54.129 flat angles P-C4'-P energy: -45.072 tors. eta vs tors. theta energy: -83.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -898.848002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.848002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.848002 (E_RNA) where: Base-Base interactions energy: -619.535 where: short stacking energy: -280.145 Base-Backbone interact. energy: -1.789 local terms energy: -277.524621 where: bonds (distance) C4'-P energy: -48.760 bonds (distance) P-C4' energy: -51.082 flat angles C4'-P-C4' energy: -58.767 flat angles P-C4'-P energy: -36.512 tors. eta vs tors. theta energy: -82.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -894.125643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.125643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.125643 (E_RNA) where: Base-Base interactions energy: -631.360 where: short stacking energy: -262.784 Base-Backbone interact. energy: -1.859 local terms energy: -260.906242 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -49.344 flat angles C4'-P-C4' energy: -56.487 flat angles P-C4'-P energy: -39.725 tors. eta vs tors. theta energy: -80.744 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: 4, replica: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -815.611399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.611399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.611399 (E_RNA) where: Base-Base interactions energy: -564.847 where: short stacking energy: -240.900 Base-Backbone interact. energy: -0.913 local terms energy: -249.851883 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -49.011 flat angles C4'-P-C4' energy: -53.983 flat angles P-C4'-P energy: -37.697 tors. eta vs tors. theta energy: -69.148 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: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -801.293190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.293190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.293190 (E_RNA) where: Base-Base interactions energy: -542.569 where: short stacking energy: -238.454 Base-Backbone interact. energy: -0.411 local terms energy: -258.313050 where: bonds (distance) C4'-P energy: -51.652 bonds (distance) P-C4' energy: -57.936 flat angles C4'-P-C4' energy: -53.940 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -66.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -664.860777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.860777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.860777 (E_RNA) where: Base-Base interactions energy: -446.226 where: short stacking energy: -192.840 Base-Backbone interact. energy: 1.378 local terms energy: -220.012723 where: bonds (distance) C4'-P energy: -39.265 bonds (distance) P-C4' energy: -48.474 flat angles C4'-P-C4' energy: -53.786 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -46.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -610.408166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.408166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.408166 (E_RNA) where: Base-Base interactions energy: -408.363 where: short stacking energy: -178.309 Base-Backbone interact. energy: -1.591 local terms energy: -200.454282 where: bonds (distance) C4'-P energy: -39.962 bonds (distance) P-C4' energy: -45.012 flat angles C4'-P-C4' energy: -45.318 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -40.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -513.429409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.429409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.429409 (E_RNA) where: Base-Base interactions energy: -306.492 where: short stacking energy: -140.489 Base-Backbone interact. energy: -1.121 local terms energy: -205.816526 where: bonds (distance) C4'-P energy: -52.599 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -51.152 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -31.888 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: 9, replica: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -347.656943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.656943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.656943 (E_RNA) where: Base-Base interactions energy: -180.221 where: short stacking energy: -97.022 Base-Backbone interact. energy: -0.848 local terms energy: -166.587836 where: bonds (distance) C4'-P energy: -37.936 bonds (distance) P-C4' energy: -49.045 flat angles C4'-P-C4' energy: -38.021 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -18.600 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: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -345.341992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.341992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.341992 (E_RNA) where: Base-Base interactions energy: -177.710 where: short stacking energy: -85.457 Base-Backbone interact. energy: 1.664 local terms energy: -169.296264 where: bonds (distance) C4'-P energy: -47.859 bonds (distance) P-C4' energy: -41.170 flat angles C4'-P-C4' energy: -40.345 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -16.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -931.155488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.155488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.155488 (E_RNA) where: Base-Base interactions energy: -654.841 where: short stacking energy: -279.127 Base-Backbone interact. energy: 0.118 local terms energy: -276.432440 where: bonds (distance) C4'-P energy: -53.159 bonds (distance) P-C4' energy: -49.536 flat angles C4'-P-C4' energy: -54.577 flat angles P-C4'-P energy: -39.294 tors. eta vs tors. theta energy: -79.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -896.831988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.831988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.831988 (E_RNA) where: Base-Base interactions energy: -622.169 where: short stacking energy: -273.424 Base-Backbone interact. energy: -0.046 local terms energy: -274.616776 where: bonds (distance) C4'-P energy: -52.197 bonds (distance) P-C4' energy: -47.611 flat angles C4'-P-C4' energy: -55.252 flat angles P-C4'-P energy: -39.422 tors. eta vs tors. theta energy: -80.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -885.598138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.598138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.598138 (E_RNA) where: Base-Base interactions energy: -605.558 where: short stacking energy: -251.219 Base-Backbone interact. energy: -1.009 local terms energy: -279.030626 where: bonds (distance) C4'-P energy: -52.131 bonds (distance) P-C4' energy: -48.382 flat angles C4'-P-C4' energy: -54.852 flat angles P-C4'-P energy: -46.744 tors. eta vs tors. theta energy: -76.922 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: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -827.914414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.914414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.914414 (E_RNA) where: Base-Base interactions energy: -574.000 where: short stacking energy: -239.872 Base-Backbone interact. energy: -0.687 local terms energy: -253.227590 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -49.511 flat angles C4'-P-C4' energy: -56.910 flat angles P-C4'-P energy: -36.645 tors. eta vs tors. theta energy: -65.911 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: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -798.004384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.004384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.004384 (E_RNA) where: Base-Base interactions energy: -547.876 where: short stacking energy: -237.896 Base-Backbone interact. energy: -0.840 local terms energy: -249.287992 where: bonds (distance) C4'-P energy: -49.737 bonds (distance) P-C4' energy: -51.611 flat angles C4'-P-C4' energy: -48.864 flat angles P-C4'-P energy: -32.179 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: 6, replica: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -689.691799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.691799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.691799 (E_RNA) where: Base-Base interactions energy: -459.632 where: short stacking energy: -219.466 Base-Backbone interact. energy: -0.171 local terms energy: -229.888144 where: bonds (distance) C4'-P energy: -44.199 bonds (distance) P-C4' energy: -42.085 flat angles C4'-P-C4' energy: -48.935 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -61.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -619.061076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.061076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.061076 (E_RNA) where: Base-Base interactions energy: -385.320 where: short stacking energy: -172.321 Base-Backbone interact. energy: -0.752 local terms energy: -232.988357 where: bonds (distance) C4'-P energy: -49.116 bonds (distance) P-C4' energy: -43.850 flat angles C4'-P-C4' energy: -55.298 flat angles P-C4'-P energy: -37.781 tors. eta vs tors. theta energy: -46.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -495.199997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.199997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.199997 (E_RNA) where: Base-Base interactions energy: -315.196 where: short stacking energy: -152.322 Base-Backbone interact. energy: 1.843 local terms energy: -181.847079 where: bonds (distance) C4'-P energy: -46.379 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -39.819 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -23.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -349.994898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.994898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.994898 (E_RNA) where: Base-Base interactions energy: -190.859 where: short stacking energy: -104.895 Base-Backbone interact. energy: 1.278 local terms energy: -160.413523 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -50.948 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -18.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -372.986388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.986388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.986388 (E_RNA) where: Base-Base interactions energy: -221.485 where: short stacking energy: -102.661 Base-Backbone interact. energy: 2.646 local terms energy: -154.147682 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -45.840 flat angles C4'-P-C4' energy: -42.722 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -5.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -935.830160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.830160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.830160 (E_RNA) where: Base-Base interactions energy: -650.710 where: short stacking energy: -269.459 Base-Backbone interact. energy: -0.557 local terms energy: -284.562690 where: bonds (distance) C4'-P energy: -52.083 bonds (distance) P-C4' energy: -51.068 flat angles C4'-P-C4' energy: -52.561 flat angles P-C4'-P energy: -47.896 tors. eta vs tors. theta energy: -80.954 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: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -903.211003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.211003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.211003 (E_RNA) where: Base-Base interactions energy: -627.271 where: short stacking energy: -260.048 Base-Backbone interact. energy: -2.165 local terms energy: -273.774412 where: bonds (distance) C4'-P energy: -49.086 bonds (distance) P-C4' energy: -53.630 flat angles C4'-P-C4' energy: -56.084 flat angles P-C4'-P energy: -38.760 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: 9 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -839.194654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.194654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.194654 (E_RNA) where: Base-Base interactions energy: -589.323 where: short stacking energy: -248.922 Base-Backbone interact. energy: -0.606 local terms energy: -249.265641 where: bonds (distance) C4'-P energy: -47.650 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -54.927 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -75.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -871.713988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.713988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.713988 (E_RNA) where: Base-Base interactions energy: -602.670 where: short stacking energy: -258.849 Base-Backbone interact. energy: 0.379 local terms energy: -269.423080 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -50.706 flat angles C4'-P-C4' energy: -50.980 flat angles P-C4'-P energy: -42.045 tors. eta vs tors. theta energy: -79.483 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: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -787.852227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.852227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.852227 (E_RNA) where: Base-Base interactions energy: -559.219 where: short stacking energy: -240.930 Base-Backbone interact. energy: -0.162 local terms energy: -228.470763 where: bonds (distance) C4'-P energy: -35.900 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -51.429 flat angles P-C4'-P energy: -38.170 tors. eta vs tors. theta energy: -59.879 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: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -666.601344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.601344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.601344 (E_RNA) where: Base-Base interactions energy: -423.951 where: short stacking energy: -202.062 Base-Backbone interact. energy: -0.154 local terms energy: -242.496071 where: bonds (distance) C4'-P energy: -49.458 bonds (distance) P-C4' energy: -48.638 flat angles C4'-P-C4' energy: -53.247 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -58.753 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: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -567.351704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.351704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.351704 (E_RNA) where: Base-Base interactions energy: -354.874 where: short stacking energy: -157.832 Base-Backbone interact. energy: -1.378 local terms energy: -211.100147 where: bonds (distance) C4'-P energy: -51.299 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -55.439 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -40.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -469.410747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.410747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.410747 (E_RNA) where: Base-Base interactions energy: -283.335 where: short stacking energy: -137.662 Base-Backbone interact. energy: 2.694 local terms energy: -188.769310 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -46.844 flat angles C4'-P-C4' energy: -42.649 flat angles P-C4'-P energy: -29.017 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: 9, replica: 7 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -352.859636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.859636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.859636 (E_RNA) where: Base-Base interactions energy: -194.669 where: short stacking energy: -100.367 Base-Backbone interact. energy: -1.760 local terms energy: -156.430310 where: bonds (distance) C4'-P energy: -48.349 bonds (distance) P-C4' energy: -49.855 flat angles C4'-P-C4' energy: -39.367 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: 5.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -306.013655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.013655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.013655 (E_RNA) where: Base-Base interactions energy: -157.001 where: short stacking energy: -87.843 Base-Backbone interact. energy: 1.039 local terms energy: -150.052381 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -48.844 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -2.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -937.202485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.202485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.202485 (E_RNA) where: Base-Base interactions energy: -658.520 where: short stacking energy: -278.080 Base-Backbone interact. energy: -0.657 local terms energy: -278.024644 where: bonds (distance) C4'-P energy: -48.069 bonds (distance) P-C4' energy: -54.442 flat angles C4'-P-C4' energy: -54.010 flat angles P-C4'-P energy: -38.405 tors. eta vs tors. theta energy: -83.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -901.470579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.470579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.470579 (E_RNA) where: Base-Base interactions energy: -628.138 where: short stacking energy: -266.262 Base-Backbone interact. energy: -1.403 local terms energy: -271.929556 where: bonds (distance) C4'-P energy: -43.083 bonds (distance) P-C4' energy: -51.397 flat angles C4'-P-C4' energy: -55.038 flat angles P-C4'-P energy: -43.163 tors. eta vs tors. theta energy: -79.248 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: 3, replica: 9 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -835.634637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.634637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.634637 (E_RNA) where: Base-Base interactions energy: -577.692 where: short stacking energy: -243.749 Base-Backbone interact. energy: 0.399 local terms energy: -258.341324 where: bonds (distance) C4'-P energy: -42.366 bonds (distance) P-C4' energy: -54.768 flat angles C4'-P-C4' energy: -61.950 flat angles P-C4'-P energy: -32.238 tors. eta vs tors. theta energy: -67.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -875.052980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.052980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.052980 (E_RNA) where: Base-Base interactions energy: -596.845 where: short stacking energy: -269.645 Base-Backbone interact. energy: -2.162 local terms energy: -276.046635 where: bonds (distance) C4'-P energy: -53.235 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -53.944 flat angles P-C4'-P energy: -41.899 tors. eta vs tors. theta energy: -81.021 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: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -802.419637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.419637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.419637 (E_RNA) where: Base-Base interactions energy: -567.932 where: short stacking energy: -227.763 Base-Backbone interact. energy: -0.750 local terms energy: -233.737307 where: bonds (distance) C4'-P energy: -44.249 bonds (distance) P-C4' energy: -48.417 flat angles C4'-P-C4' energy: -48.085 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -64.085 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: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -657.286434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.286434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.286434 (E_RNA) where: Base-Base interactions energy: -425.139 where: short stacking energy: -206.097 Base-Backbone interact. energy: -0.503 local terms energy: -231.644532 where: bonds (distance) C4'-P energy: -41.375 bonds (distance) P-C4' energy: -51.962 flat angles C4'-P-C4' energy: -50.347 flat angles P-C4'-P energy: -37.764 tors. eta vs tors. theta energy: -50.197 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: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -545.096619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.096619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.096619 (E_RNA) where: Base-Base interactions energy: -338.561 where: short stacking energy: -165.548 Base-Backbone interact. energy: -1.426 local terms energy: -205.109868 where: bonds (distance) C4'-P energy: -35.917 bonds (distance) P-C4' energy: -54.184 flat angles C4'-P-C4' energy: -46.599 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -40.123 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: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -490.453663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.453663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.453663 (E_RNA) where: Base-Base interactions energy: -297.516 where: short stacking energy: -129.217 Base-Backbone interact. energy: -1.350 local terms energy: -191.587723 where: bonds (distance) C4'-P energy: -46.735 bonds (distance) P-C4' energy: -38.676 flat angles C4'-P-C4' energy: -49.085 flat angles P-C4'-P energy: -35.099 tors. eta vs tors. theta energy: -21.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -378.195626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.195626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.195626 (E_RNA) where: Base-Base interactions energy: -226.153 where: short stacking energy: -116.557 Base-Backbone interact. energy: 0.080 local terms energy: -152.122297 where: bonds (distance) C4'-P energy: -33.641 bonds (distance) P-C4' energy: -36.045 flat angles C4'-P-C4' energy: -40.715 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -11.139 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: 337 Temperature: 1.350000 Total energy: -421.595006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.595006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.595006 (E_RNA) where: Base-Base interactions energy: -247.236 where: short stacking energy: -121.227 Base-Backbone interact. energy: -0.880 local terms energy: -173.479243 where: bonds (distance) C4'-P energy: -41.975 bonds (distance) P-C4' energy: -39.564 flat angles C4'-P-C4' energy: -47.058 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -13.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -937.558393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.558393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.558393 (E_RNA) where: Base-Base interactions energy: -647.450 where: short stacking energy: -275.356 Base-Backbone interact. energy: -0.302 local terms energy: -289.806151 where: bonds (distance) C4'-P energy: -50.933 bonds (distance) P-C4' energy: -54.132 flat angles C4'-P-C4' energy: -59.476 flat angles P-C4'-P energy: -40.679 tors. eta vs tors. theta energy: -84.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -899.685152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.685152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.685152 (E_RNA) where: Base-Base interactions energy: -625.359 where: short stacking energy: -268.147 Base-Backbone interact. energy: -0.071 local terms energy: -274.255521 where: bonds (distance) C4'-P energy: -46.993 bonds (distance) P-C4' energy: -53.330 flat angles C4'-P-C4' energy: -58.849 flat angles P-C4'-P energy: -37.457 tors. eta vs tors. theta energy: -77.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -889.948194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.948194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.948194 (E_RNA) where: Base-Base interactions energy: -619.080 where: short stacking energy: -264.167 Base-Backbone interact. energy: -1.652 local terms energy: -269.216361 where: bonds (distance) C4'-P energy: -43.626 bonds (distance) P-C4' energy: -49.257 flat angles C4'-P-C4' energy: -55.540 flat angles P-C4'-P energy: -37.643 tors. eta vs tors. theta energy: -83.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -825.500318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.500318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.500318 (E_RNA) where: Base-Base interactions energy: -588.783 where: short stacking energy: -260.272 Base-Backbone interact. energy: -2.099 local terms energy: -234.617679 where: bonds (distance) C4'-P energy: -43.295 bonds (distance) P-C4' energy: -44.082 flat angles C4'-P-C4' energy: -47.767 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -78.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -802.155491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.155491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.155491 (E_RNA) where: Base-Base interactions energy: -559.112 where: short stacking energy: -242.888 Base-Backbone interact. energy: -1.406 local terms energy: -241.637337 where: bonds (distance) C4'-P energy: -52.960 bonds (distance) P-C4' energy: -41.961 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -72.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -671.288706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.288706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.288706 (E_RNA) where: Base-Base interactions energy: -445.077 where: short stacking energy: -206.365 Base-Backbone interact. energy: -0.728 local terms energy: -225.483285 where: bonds (distance) C4'-P energy: -45.346 bonds (distance) P-C4' energy: -39.769 flat angles C4'-P-C4' energy: -50.058 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -61.137 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: 338 Temperature: 1.200000 Total energy: -569.949535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.949535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.949535 (E_RNA) where: Base-Base interactions energy: -375.852 where: short stacking energy: -182.057 Base-Backbone interact. energy: 3.188 local terms energy: -197.285325 where: bonds (distance) C4'-P energy: -39.566 bonds (distance) P-C4' energy: -47.144 flat angles C4'-P-C4' energy: -40.536 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -41.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -513.455022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.455022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.455022 (E_RNA) where: Base-Base interactions energy: -313.626 where: short stacking energy: -166.324 Base-Backbone interact. energy: -1.084 local terms energy: -198.745329 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -54.941 flat angles C4'-P-C4' energy: -40.073 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -413.544075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.544075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.544075 (E_RNA) where: Base-Base interactions energy: -254.153 where: short stacking energy: -117.700 Base-Backbone interact. energy: -2.001 local terms energy: -157.389772 where: bonds (distance) C4'-P energy: -37.304 bonds (distance) P-C4' energy: -41.650 flat angles C4'-P-C4' energy: -35.705 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -15.099 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: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -334.865879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.865879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.865879 (E_RNA) where: Base-Base interactions energy: -196.461 where: short stacking energy: -101.983 Base-Backbone interact. energy: 0.966 local terms energy: -139.371150 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -40.605 flat angles C4'-P-C4' energy: -37.015 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -5.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -934.610859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.610859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.610859 (E_RNA) where: Base-Base interactions energy: -650.789 where: short stacking energy: -275.948 Base-Backbone interact. energy: -0.268 local terms energy: -283.553599 where: bonds (distance) C4'-P energy: -45.873 bonds (distance) P-C4' energy: -50.917 flat angles C4'-P-C4' energy: -53.982 flat angles P-C4'-P energy: -49.772 tors. eta vs tors. theta energy: -83.009 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: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -899.334444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.334444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.334444 (E_RNA) where: Base-Base interactions energy: -628.082 where: short stacking energy: -258.688 Base-Backbone interact. energy: -1.095 local terms energy: -270.158216 where: bonds (distance) C4'-P energy: -48.353 bonds (distance) P-C4' energy: -53.592 flat angles C4'-P-C4' energy: -52.918 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -78.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -858.891091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.891091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.891091 (E_RNA) where: Base-Base interactions energy: -598.685 where: short stacking energy: -257.264 Base-Backbone interact. energy: 3.330 local terms energy: -263.536632 where: bonds (distance) C4'-P energy: -46.274 bonds (distance) P-C4' energy: -53.855 flat angles C4'-P-C4' energy: -63.859 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -73.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -814.446754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.446754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.446754 (E_RNA) where: Base-Base interactions energy: -557.313 where: short stacking energy: -241.031 Base-Backbone interact. energy: -1.295 local terms energy: -255.839169 where: bonds (distance) C4'-P energy: -49.231 bonds (distance) P-C4' energy: -47.919 flat angles C4'-P-C4' energy: -55.987 flat angles P-C4'-P energy: -36.734 tors. eta vs tors. theta energy: -65.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -792.075523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.075523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.075523 (E_RNA) where: Base-Base interactions energy: -551.356 where: short stacking energy: -231.326 Base-Backbone interact. energy: 4.487 local terms energy: -245.206485 where: bonds (distance) C4'-P energy: -49.304 bonds (distance) P-C4' energy: -51.498 flat angles C4'-P-C4' energy: -44.563 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -72.156 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: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -662.347483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.347483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.347483 (E_RNA) where: Base-Base interactions energy: -438.539 where: short stacking energy: -200.831 Base-Backbone interact. energy: -1.757 local terms energy: -222.051267 where: bonds (distance) C4'-P energy: -39.212 bonds (distance) P-C4' energy: -45.036 flat angles C4'-P-C4' energy: -52.515 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -59.378 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: 7, replica: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -537.178405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.178405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.178405 (E_RNA) where: Base-Base interactions energy: -345.647 where: short stacking energy: -151.171 Base-Backbone interact. energy: -2.427 local terms energy: -189.104614 where: bonds (distance) C4'-P energy: -43.421 bonds (distance) P-C4' energy: -49.382 flat angles C4'-P-C4' energy: -41.048 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -26.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -515.901186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.901186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.901186 (E_RNA) where: Base-Base interactions energy: -316.040 where: short stacking energy: -152.052 Base-Backbone interact. energy: 2.594 local terms energy: -202.455482 where: bonds (distance) C4'-P energy: -42.921 bonds (distance) P-C4' energy: -50.259 flat angles C4'-P-C4' energy: -42.036 flat angles P-C4'-P energy: -35.668 tors. eta vs tors. theta energy: -31.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -433.874129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.874129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.874129 (E_RNA) where: Base-Base interactions energy: -269.558 where: short stacking energy: -132.986 Base-Backbone interact. energy: -0.203 local terms energy: -164.112332 where: bonds (distance) C4'-P energy: -45.086 bonds (distance) P-C4' energy: -51.121 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -11.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -330.658768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.658768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.658768 (E_RNA) where: Base-Base interactions energy: -176.366 where: short stacking energy: -110.220 Base-Backbone interact. energy: -3.392 local terms energy: -150.901130 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -43.111 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -13.625 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: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -939.649762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.649762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.649762 (E_RNA) where: Base-Base interactions energy: -658.862 where: short stacking energy: -271.929 Base-Backbone interact. energy: -0.401 local terms energy: -280.386528 where: bonds (distance) C4'-P energy: -48.258 bonds (distance) P-C4' energy: -50.149 flat angles C4'-P-C4' energy: -58.464 flat angles P-C4'-P energy: -38.953 tors. eta vs tors. theta energy: -84.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -894.289454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.289454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.289454 (E_RNA) where: Base-Base interactions energy: -613.894 where: short stacking energy: -269.028 Base-Backbone interact. energy: -0.977 local terms energy: -279.418075 where: bonds (distance) C4'-P energy: -47.770 bonds (distance) P-C4' energy: -52.975 flat angles C4'-P-C4' energy: -56.748 flat angles P-C4'-P energy: -41.110 tors. eta vs tors. theta energy: -80.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -853.734811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.734811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.734811 (E_RNA) where: Base-Base interactions energy: -578.892 where: short stacking energy: -258.395 Base-Backbone interact. energy: -2.213 local terms energy: -272.629088 where: bonds (distance) C4'-P energy: -43.115 bonds (distance) P-C4' energy: -50.476 flat angles C4'-P-C4' energy: -59.923 flat angles P-C4'-P energy: -41.353 tors. eta vs tors. theta energy: -77.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -828.236786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.236786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.236786 (E_RNA) where: Base-Base interactions energy: -572.567 where: short stacking energy: -242.696 Base-Backbone interact. energy: -1.605 local terms energy: -254.063983 where: bonds (distance) C4'-P energy: -42.922 bonds (distance) P-C4' energy: -47.807 flat angles C4'-P-C4' energy: -55.165 flat angles P-C4'-P energy: -40.036 tors. eta vs tors. theta energy: -68.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -779.461403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.461403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.461403 (E_RNA) where: Base-Base interactions energy: -540.269 where: short stacking energy: -238.523 Base-Backbone interact. energy: 0.254 local terms energy: -239.446463 where: bonds (distance) C4'-P energy: -40.135 bonds (distance) P-C4' energy: -40.948 flat angles C4'-P-C4' energy: -61.106 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -68.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -697.911879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.911879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.911879 (E_RNA) where: Base-Base interactions energy: -462.208 where: short stacking energy: -202.723 Base-Backbone interact. energy: -1.048 local terms energy: -234.655233 where: bonds (distance) C4'-P energy: -50.259 bonds (distance) P-C4' energy: -54.328 flat angles C4'-P-C4' energy: -41.433 flat angles P-C4'-P energy: -29.303 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: 340 Temperature: 1.200000 Total energy: -528.567904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.567904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.567904 (E_RNA) where: Base-Base interactions energy: -341.713 where: short stacking energy: -158.248 Base-Backbone interact. energy: -2.629 local terms energy: -184.225819 where: bonds (distance) C4'-P energy: -46.613 bonds (distance) P-C4' energy: -48.028 flat angles C4'-P-C4' energy: -38.551 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -30.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -439.301118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.301118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.301118 (E_RNA) where: Base-Base interactions energy: -259.116 where: short stacking energy: -121.495 Base-Backbone interact. energy: 1.862 local terms energy: -182.046592 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -56.961 flat angles C4'-P-C4' energy: -38.064 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -15.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -430.496167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.496167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.496167 (E_RNA) where: Base-Base interactions energy: -275.441 where: short stacking energy: -130.641 Base-Backbone interact. energy: -0.947 local terms energy: -154.108256 where: bonds (distance) C4'-P energy: -33.666 bonds (distance) P-C4' energy: -39.707 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -19.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -340.805269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.805269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.805269 (E_RNA) where: Base-Base interactions energy: -181.453 where: short stacking energy: -77.062 Base-Backbone interact. energy: 1.307 local terms energy: -160.658455 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -54.347 flat angles C4'-P-C4' energy: -46.138 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -2.161 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: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -924.550241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.550241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.550241 (E_RNA) where: Base-Base interactions energy: -643.788 where: short stacking energy: -281.084 Base-Backbone interact. energy: -0.077 local terms energy: -280.685060 where: bonds (distance) C4'-P energy: -40.066 bonds (distance) P-C4' energy: -51.724 flat angles C4'-P-C4' energy: -57.812 flat angles P-C4'-P energy: -44.801 tors. eta vs tors. theta energy: -86.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -893.731058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.731058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.731058 (E_RNA) where: Base-Base interactions energy: -616.533 where: short stacking energy: -278.349 Base-Backbone interact. energy: -0.836 local terms energy: -276.362944 where: bonds (distance) C4'-P energy: -50.621 bonds (distance) P-C4' energy: -53.393 flat angles C4'-P-C4' energy: -52.384 flat angles P-C4'-P energy: -36.395 tors. eta vs tors. theta energy: -83.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -855.669991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.669991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.669991 (E_RNA) where: Base-Base interactions energy: -589.232 where: short stacking energy: -256.166 Base-Backbone interact. energy: 4.426 local terms energy: -270.863631 where: bonds (distance) C4'-P energy: -45.332 bonds (distance) P-C4' energy: -53.264 flat angles C4'-P-C4' energy: -58.902 flat angles P-C4'-P energy: -34.940 tors. eta vs tors. theta energy: -78.425 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: 341 Temperature: 1.050000 Total energy: -845.721562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.721562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.721562 (E_RNA) where: Base-Base interactions energy: -586.191 where: short stacking energy: -239.156 Base-Backbone interact. energy: -0.681 local terms energy: -258.849869 where: bonds (distance) C4'-P energy: -53.482 bonds (distance) P-C4' energy: -47.852 flat angles C4'-P-C4' energy: -51.762 flat angles P-C4'-P energy: -37.241 tors. eta vs tors. theta energy: -68.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -819.859235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.859235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.859235 (E_RNA) where: Base-Base interactions energy: -569.724 where: short stacking energy: -248.456 Base-Backbone interact. energy: -1.843 local terms energy: -248.292113 where: bonds (distance) C4'-P energy: -42.458 bonds (distance) P-C4' energy: -51.683 flat angles C4'-P-C4' energy: -55.985 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -68.319 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: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -676.200764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.200764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.200764 (E_RNA) where: Base-Base interactions energy: -432.568 where: short stacking energy: -196.751 Base-Backbone interact. energy: -0.810 local terms energy: -242.822453 where: bonds (distance) C4'-P energy: -45.670 bonds (distance) P-C4' energy: -58.408 flat angles C4'-P-C4' energy: -56.495 flat angles P-C4'-P energy: -31.136 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -521.475319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.475319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.475319 (E_RNA) where: Base-Base interactions energy: -313.181 where: short stacking energy: -153.709 Base-Backbone interact. energy: -0.518 local terms energy: -207.776767 where: bonds (distance) C4'-P energy: -52.152 bonds (distance) P-C4' energy: -51.784 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: -29.343 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: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -511.911980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.911980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.911980 (E_RNA) where: Base-Base interactions energy: -313.030 where: short stacking energy: -147.114 Base-Backbone interact. energy: -1.056 local terms energy: -197.825275 where: bonds (distance) C4'-P energy: -43.279 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -50.071 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -30.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -436.868382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.868382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.868382 (E_RNA) where: Base-Base interactions energy: -265.373 where: short stacking energy: -142.594 Base-Backbone interact. energy: -1.446 local terms energy: -170.049370 where: bonds (distance) C4'-P energy: -42.494 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -39.946 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -32.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -294.417604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.417604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.417604 (E_RNA) where: Base-Base interactions energy: -144.686 where: short stacking energy: -84.638 Base-Backbone interact. energy: -0.336 local terms energy: -149.395510 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -41.557 flat angles C4'-P-C4' energy: -40.215 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -10.046 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: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -937.037046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.037046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.037046 (E_RNA) where: Base-Base interactions energy: -644.384 where: short stacking energy: -289.429 Base-Backbone interact. energy: -0.857 local terms energy: -291.795873 where: bonds (distance) C4'-P energy: -46.735 bonds (distance) P-C4' energy: -54.505 flat angles C4'-P-C4' energy: -62.821 flat angles P-C4'-P energy: -40.650 tors. eta vs tors. theta energy: -87.085 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: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -904.210853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.210853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.210853 (E_RNA) where: Base-Base interactions energy: -622.462 where: short stacking energy: -272.968 Base-Backbone interact. energy: -1.803 local terms energy: -279.945527 where: bonds (distance) C4'-P energy: -52.953 bonds (distance) P-C4' energy: -49.861 flat angles C4'-P-C4' energy: -53.794 flat angles P-C4'-P energy: -43.239 tors. eta vs tors. theta energy: -80.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -868.758580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.758580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.758580 (E_RNA) where: Base-Base interactions energy: -585.281 where: short stacking energy: -261.233 Base-Backbone interact. energy: -0.206 local terms energy: -283.272468 where: bonds (distance) C4'-P energy: -51.055 bonds (distance) P-C4' energy: -52.379 flat angles C4'-P-C4' energy: -60.161 flat angles P-C4'-P energy: -39.201 tors. eta vs tors. theta energy: -80.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -844.487487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.487487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.487487 (E_RNA) where: Base-Base interactions energy: -574.420 where: short stacking energy: -247.343 Base-Backbone interact. energy: -1.722 local terms energy: -268.345216 where: bonds (distance) C4'-P energy: -46.466 bonds (distance) P-C4' energy: -54.592 flat angles C4'-P-C4' energy: -51.786 flat angles P-C4'-P energy: -40.360 tors. eta vs tors. theta energy: -75.142 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: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -784.922717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.922717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.922717 (E_RNA) where: Base-Base interactions energy: -537.018 where: short stacking energy: -216.617 Base-Backbone interact. energy: -1.348 local terms energy: -246.557128 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -54.822 flat angles P-C4'-P energy: -39.531 tors. eta vs tors. theta energy: -66.713 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: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -668.782289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.782289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.782289 (E_RNA) where: Base-Base interactions energy: -455.203 where: short stacking energy: -189.983 Base-Backbone interact. energy: 0.219 local terms energy: -213.798804 where: bonds (distance) C4'-P energy: -49.011 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -48.237 flat angles P-C4'-P energy: -28.641 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: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -521.873851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.873851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.873851 (E_RNA) where: Base-Base interactions energy: -329.156 where: short stacking energy: -153.885 Base-Backbone interact. energy: -0.644 local terms energy: -192.073951 where: bonds (distance) C4'-P energy: -52.302 bonds (distance) P-C4' energy: -45.282 flat angles C4'-P-C4' energy: -43.323 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -25.603 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: 342 Temperature: 1.250000 Total energy: -489.411888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.411888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.411888 (E_RNA) where: Base-Base interactions energy: -306.908 where: short stacking energy: -144.811 Base-Backbone interact. energy: -0.010 local terms energy: -182.494633 where: bonds (distance) C4'-P energy: -39.473 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -46.463 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -26.800 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: 342 Temperature: 1.300000 Total energy: -463.794961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.794961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.794961 (E_RNA) where: Base-Base interactions energy: -297.234 where: short stacking energy: -123.202 Base-Backbone interact. energy: -1.841 local terms energy: -164.719983 where: bonds (distance) C4'-P energy: -43.414 bonds (distance) P-C4' energy: -35.408 flat angles C4'-P-C4' energy: -42.372 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -16.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -231.406784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.406784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.406784 (E_RNA) where: Base-Base interactions energy: -104.423 where: short stacking energy: -58.300 Base-Backbone interact. energy: 0.182 local terms energy: -127.166421 where: bonds (distance) C4'-P energy: -37.526 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: 7.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -931.293547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.293547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.293547 (E_RNA) where: Base-Base interactions energy: -648.500 where: short stacking energy: -290.543 Base-Backbone interact. energy: 0.776 local terms energy: -283.569626 where: bonds (distance) C4'-P energy: -54.301 bonds (distance) P-C4' energy: -48.209 flat angles C4'-P-C4' energy: -56.449 flat angles P-C4'-P energy: -33.658 tors. eta vs tors. theta energy: -90.953 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: 343 Temperature: 0.950000 Total energy: -878.886927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.886927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.886927 (E_RNA) where: Base-Base interactions energy: -614.761 where: short stacking energy: -262.844 Base-Backbone interact. energy: -0.506 local terms energy: -263.619678 where: bonds (distance) C4'-P energy: -49.579 bonds (distance) P-C4' energy: -48.457 flat angles C4'-P-C4' energy: -54.306 flat angles P-C4'-P energy: -38.443 tors. eta vs tors. theta energy: -72.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -882.279922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.279922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.279922 (E_RNA) where: Base-Base interactions energy: -616.093 where: short stacking energy: -255.697 Base-Backbone interact. energy: -1.037 local terms energy: -265.150386 where: bonds (distance) C4'-P energy: -53.935 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -55.853 flat angles P-C4'-P energy: -35.332 tors. eta vs tors. theta energy: -77.789 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: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -841.658367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.658367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.658367 (E_RNA) where: Base-Base interactions energy: -565.709 where: short stacking energy: -254.259 Base-Backbone interact. energy: -2.246 local terms energy: -273.703900 where: bonds (distance) C4'-P energy: -47.697 bonds (distance) P-C4' energy: -47.924 flat angles C4'-P-C4' energy: -58.045 flat angles P-C4'-P energy: -40.646 tors. eta vs tors. theta energy: -79.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -753.424131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.424131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.424131 (E_RNA) where: Base-Base interactions energy: -525.647 where: short stacking energy: -218.466 Base-Backbone interact. energy: -3.120 local terms energy: -224.656766 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -43.703 flat angles C4'-P-C4' energy: -60.644 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -658.702277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.702277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.702277 (E_RNA) where: Base-Base interactions energy: -431.251 where: short stacking energy: -199.301 Base-Backbone interact. energy: 0.083 local terms energy: -227.534152 where: bonds (distance) C4'-P energy: -43.075 bonds (distance) P-C4' energy: -57.076 flat angles C4'-P-C4' energy: -53.794 flat angles P-C4'-P energy: -32.709 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -429.915530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.915530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.915530 (E_RNA) where: Base-Base interactions energy: -252.931 where: short stacking energy: -117.310 Base-Backbone interact. energy: -2.514 local terms energy: -174.470772 where: bonds (distance) C4'-P energy: -38.973 bonds (distance) P-C4' energy: -48.255 flat angles C4'-P-C4' energy: -47.554 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -15.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -469.957383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.957383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.957383 (E_RNA) where: Base-Base interactions energy: -296.232 where: short stacking energy: -150.118 Base-Backbone interact. energy: -0.478 local terms energy: -173.247647 where: bonds (distance) C4'-P energy: -39.613 bonds (distance) P-C4' energy: -35.489 flat angles C4'-P-C4' energy: -41.613 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -28.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -452.241105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.241105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.241105 (E_RNA) where: Base-Base interactions energy: -261.370 where: short stacking energy: -129.083 Base-Backbone interact. energy: 0.800 local terms energy: -191.671870 where: bonds (distance) C4'-P energy: -44.364 bonds (distance) P-C4' energy: -43.135 flat angles C4'-P-C4' energy: -45.929 flat angles P-C4'-P energy: -33.632 tors. eta vs tors. theta energy: -24.612 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: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -227.109605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.109605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.109605 (E_RNA) where: Base-Base interactions energy: -89.554 where: short stacking energy: -80.194 Base-Backbone interact. energy: 1.820 local terms energy: -139.375233 where: bonds (distance) C4'-P energy: -36.817 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -9.515 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: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -935.356464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.356464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.356464 (E_RNA) where: Base-Base interactions energy: -652.729 where: short stacking energy: -281.286 Base-Backbone interact. energy: -1.280 local terms energy: -281.347178 where: bonds (distance) C4'-P energy: -50.670 bonds (distance) P-C4' energy: -53.025 flat angles C4'-P-C4' energy: -49.597 flat angles P-C4'-P energy: -38.595 tors. eta vs tors. theta energy: -89.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -881.751530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.751530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.751530 (E_RNA) where: Base-Base interactions energy: -600.928 where: short stacking energy: -257.018 Base-Backbone interact. energy: -0.511 local terms energy: -280.312567 where: bonds (distance) C4'-P energy: -53.855 bonds (distance) P-C4' energy: -55.403 flat angles C4'-P-C4' energy: -54.733 flat angles P-C4'-P energy: -39.376 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: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -880.623049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.623049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.623049 (E_RNA) where: Base-Base interactions energy: -602.845 where: short stacking energy: -247.737 Base-Backbone interact. energy: -2.999 local terms energy: -274.779741 where: bonds (distance) C4'-P energy: -53.499 bonds (distance) P-C4' energy: -50.821 flat angles C4'-P-C4' energy: -62.969 flat angles P-C4'-P energy: -34.853 tors. eta vs tors. theta energy: -72.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -824.686430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.686430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.686430 (E_RNA) where: Base-Base interactions energy: -569.564 where: short stacking energy: -237.275 Base-Backbone interact. energy: -0.003 local terms energy: -255.119558 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -53.418 flat angles C4'-P-C4' energy: -52.532 flat angles P-C4'-P energy: -39.263 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: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -793.975124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.975124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.975124 (E_RNA) where: Base-Base interactions energy: -554.384 where: short stacking energy: -229.199 Base-Backbone interact. energy: -1.195 local terms energy: -238.396996 where: bonds (distance) C4'-P energy: -37.039 bonds (distance) P-C4' energy: -48.576 flat angles C4'-P-C4' energy: -52.496 flat angles P-C4'-P energy: -39.068 tors. eta vs tors. theta energy: -61.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -651.184507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.184507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.184507 (E_RNA) where: Base-Base interactions energy: -432.090 where: short stacking energy: -187.750 Base-Backbone interact. energy: -0.377 local terms energy: -218.717803 where: bonds (distance) C4'-P energy: -44.339 bonds (distance) P-C4' energy: -50.168 flat angles C4'-P-C4' energy: -51.144 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -469.723176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.723176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.723176 (E_RNA) where: Base-Base interactions energy: -277.070 where: short stacking energy: -126.932 Base-Backbone interact. energy: -1.200 local terms energy: -191.452765 where: bonds (distance) C4'-P energy: -51.425 bonds (distance) P-C4' energy: -45.574 flat angles C4'-P-C4' energy: -40.658 flat angles P-C4'-P energy: -36.165 tors. eta vs tors. theta energy: -17.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -478.807033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.807033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.807033 (E_RNA) where: Base-Base interactions energy: -300.570 where: short stacking energy: -143.059 Base-Backbone interact. energy: 3.807 local terms energy: -182.043526 where: bonds (distance) C4'-P energy: -47.404 bonds (distance) P-C4' energy: -44.513 flat angles C4'-P-C4' energy: -45.960 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -27.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -362.959237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.959237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.959237 (E_RNA) where: Base-Base interactions energy: -209.724 where: short stacking energy: -109.770 Base-Backbone interact. energy: 3.164 local terms energy: -156.399704 where: bonds (distance) C4'-P energy: -39.780 bonds (distance) P-C4' energy: -44.782 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -15.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -309.901873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.901873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.901873 (E_RNA) where: Base-Base interactions energy: -162.237 where: short stacking energy: -104.157 Base-Backbone interact. energy: 0.120 local terms energy: -147.784174 where: bonds (distance) C4'-P energy: -40.252 bonds (distance) P-C4' energy: -41.355 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -6.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -936.992182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.992182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.992182 (E_RNA) where: Base-Base interactions energy: -652.178 where: short stacking energy: -296.052 Base-Backbone interact. energy: -0.068 local terms energy: -284.746212 where: bonds (distance) C4'-P energy: -51.159 bonds (distance) P-C4' energy: -51.008 flat angles C4'-P-C4' energy: -54.491 flat angles P-C4'-P energy: -37.559 tors. eta vs tors. theta energy: -90.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -907.229354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.229354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.229354 (E_RNA) where: Base-Base interactions energy: -621.280 where: short stacking energy: -270.366 Base-Backbone interact. energy: -2.434 local terms energy: -283.514895 where: bonds (distance) C4'-P energy: -61.076 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -56.025 flat angles P-C4'-P energy: -44.248 tors. eta vs tors. theta energy: -79.538 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: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -861.160886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.160886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.160886 (E_RNA) where: Base-Base interactions energy: -591.795 where: short stacking energy: -252.491 Base-Backbone interact. energy: -1.676 local terms energy: -267.689706 where: bonds (distance) C4'-P energy: -45.002 bonds (distance) P-C4' energy: -44.362 flat angles C4'-P-C4' energy: -60.456 flat angles P-C4'-P energy: -41.095 tors. eta vs tors. theta energy: -76.775 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: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -821.238736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.238736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.238736 (E_RNA) where: Base-Base interactions energy: -578.133 where: short stacking energy: -240.666 Base-Backbone interact. energy: -1.124 local terms energy: -241.981172 where: bonds (distance) C4'-P energy: -37.326 bonds (distance) P-C4' energy: -41.372 flat angles C4'-P-C4' energy: -56.521 flat angles P-C4'-P energy: -43.135 tors. eta vs tors. theta energy: -63.627 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: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -826.225306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.225306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.225306 (E_RNA) where: Base-Base interactions energy: -571.120 where: short stacking energy: -241.972 Base-Backbone interact. energy: -1.712 local terms energy: -253.393486 where: bonds (distance) C4'-P energy: -54.650 bonds (distance) P-C4' energy: -48.968 flat angles C4'-P-C4' energy: -58.062 flat angles P-C4'-P energy: -25.812 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: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -658.610065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.610065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.610065 (E_RNA) where: Base-Base interactions energy: -427.348 where: short stacking energy: -198.722 Base-Backbone interact. energy: -2.744 local terms energy: -228.517243 where: bonds (distance) C4'-P energy: -41.245 bonds (distance) P-C4' energy: -50.038 flat angles C4'-P-C4' energy: -47.749 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: -53.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -460.202444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.202444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.202444 (E_RNA) where: Base-Base interactions energy: -276.259 where: short stacking energy: -118.427 Base-Backbone interact. energy: 4.945 local terms energy: -188.888713 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -43.515 flat angles C4'-P-C4' energy: -52.880 flat angles P-C4'-P energy: -33.976 tors. eta vs tors. theta energy: -16.681 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: 345 Temperature: 1.250000 Total energy: -478.129830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.129830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.129830 (E_RNA) where: Base-Base interactions energy: -291.927 where: short stacking energy: -134.607 Base-Backbone interact. energy: 3.310 local terms energy: -189.512817 where: bonds (distance) C4'-P energy: -53.559 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -21.109 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: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -376.955068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.955068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.955068 (E_RNA) where: Base-Base interactions energy: -211.233 where: short stacking energy: -109.285 Base-Backbone interact. energy: -0.815 local terms energy: -164.906728 where: bonds (distance) C4'-P energy: -39.734 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -43.127 flat angles P-C4'-P energy: -30.243 tors. eta vs tors. theta energy: -6.852 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: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -261.432126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.432126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.432126 (E_RNA) where: Base-Base interactions energy: -104.391 where: short stacking energy: -71.855 Base-Backbone interact. energy: -1.233 local terms energy: -155.807886 where: bonds (distance) C4'-P energy: -46.528 bonds (distance) P-C4' energy: -43.889 flat angles C4'-P-C4' energy: -41.178 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: 1.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -941.479054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.479054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.479054 (E_RNA) where: Base-Base interactions energy: -642.769 where: short stacking energy: -279.563 Base-Backbone interact. energy: -0.575 local terms energy: -298.134746 where: bonds (distance) C4'-P energy: -49.561 bonds (distance) P-C4' energy: -62.375 flat angles C4'-P-C4' energy: -59.765 flat angles P-C4'-P energy: -39.974 tors. eta vs tors. theta energy: -86.461 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: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -900.268980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.268980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.268980 (E_RNA) where: Base-Base interactions energy: -625.454 where: short stacking energy: -273.404 Base-Backbone interact. energy: -0.156 local terms energy: -274.658735 where: bonds (distance) C4'-P energy: -54.640 bonds (distance) P-C4' energy: -52.310 flat angles C4'-P-C4' energy: -53.507 flat angles P-C4'-P energy: -38.051 tors. eta vs tors. theta energy: -76.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -840.596482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.596482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.596482 (E_RNA) where: Base-Base interactions energy: -586.930 where: short stacking energy: -251.554 Base-Backbone interact. energy: -0.630 local terms energy: -253.036913 where: bonds (distance) C4'-P energy: -50.217 bonds (distance) P-C4' energy: -50.135 flat angles C4'-P-C4' energy: -51.262 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -73.806 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: 346 Temperature: 1.050000 Total energy: -838.184151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.184151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.184151 (E_RNA) where: Base-Base interactions energy: -583.059 where: short stacking energy: -251.039 Base-Backbone interact. energy: -0.376 local terms energy: -254.748714 where: bonds (distance) C4'-P energy: -49.314 bonds (distance) P-C4' energy: -48.032 flat angles C4'-P-C4' energy: -50.104 flat angles P-C4'-P energy: -38.245 tors. eta vs tors. theta energy: -69.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -797.917630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.917630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.917630 (E_RNA) where: Base-Base interactions energy: -544.138 where: short stacking energy: -218.842 Base-Backbone interact. energy: 0.053 local terms energy: -253.831956 where: bonds (distance) C4'-P energy: -52.942 bonds (distance) P-C4' energy: -46.939 flat angles C4'-P-C4' energy: -53.976 flat angles P-C4'-P energy: -32.482 tors. eta vs tors. theta energy: -67.494 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: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -654.426353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.426353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.426353 (E_RNA) where: Base-Base interactions energy: -440.379 where: short stacking energy: -194.854 Base-Backbone interact. energy: -1.490 local terms energy: -212.557056 where: bonds (distance) C4'-P energy: -46.269 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -56.422 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -47.227 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: 346 Temperature: 1.200000 Total energy: -496.596175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.596175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.596175 (E_RNA) where: Base-Base interactions energy: -303.173 where: short stacking energy: -143.456 Base-Backbone interact. energy: -0.115 local terms energy: -193.308244 where: bonds (distance) C4'-P energy: -35.670 bonds (distance) P-C4' energy: -47.959 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -39.320 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: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -442.682756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.682756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.682756 (E_RNA) where: Base-Base interactions energy: -259.370 where: short stacking energy: -129.057 Base-Backbone interact. energy: -0.031 local terms energy: -183.281648 where: bonds (distance) C4'-P energy: -43.356 bonds (distance) P-C4' energy: -47.282 flat angles C4'-P-C4' energy: -38.627 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -23.594 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: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -372.018638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.018638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.018638 (E_RNA) where: Base-Base interactions energy: -203.128 where: short stacking energy: -117.080 Base-Backbone interact. energy: 0.833 local terms energy: -169.722832 where: bonds (distance) C4'-P energy: -41.814 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -50.185 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -9.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -243.227552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.227552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.227552 (E_RNA) where: Base-Base interactions energy: -110.214 where: short stacking energy: -76.220 Base-Backbone interact. energy: -1.099 local terms energy: -131.914365 where: bonds (distance) C4'-P energy: -35.815 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -43.842 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: 4.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -927.148577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.148577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.148577 (E_RNA) where: Base-Base interactions energy: -622.860 where: short stacking energy: -276.560 Base-Backbone interact. energy: 1.019 local terms energy: -305.307183 where: bonds (distance) C4'-P energy: -53.667 bonds (distance) P-C4' energy: -56.570 flat angles C4'-P-C4' energy: -61.973 flat angles P-C4'-P energy: -47.073 tors. eta vs tors. theta energy: -86.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -899.274014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.274014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.274014 (E_RNA) where: Base-Base interactions energy: -622.157 where: short stacking energy: -261.530 Base-Backbone interact. energy: -0.309 local terms energy: -276.807421 where: bonds (distance) C4'-P energy: -48.084 bonds (distance) P-C4' energy: -49.730 flat angles C4'-P-C4' energy: -57.474 flat angles P-C4'-P energy: -42.017 tors. eta vs tors. theta energy: -79.502 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: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -814.849796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.849796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.849796 (E_RNA) where: Base-Base interactions energy: -568.010 where: short stacking energy: -231.825 Base-Backbone interact. energy: -2.132 local terms energy: -244.707743 where: bonds (distance) C4'-P energy: -48.750 bonds (distance) P-C4' energy: -49.524 flat angles C4'-P-C4' energy: -53.918 flat angles P-C4'-P energy: -29.455 tors. eta vs tors. theta energy: -63.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -852.268479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.268479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.268479 (E_RNA) where: Base-Base interactions energy: -580.799 where: short stacking energy: -242.090 Base-Backbone interact. energy: 0.262 local terms energy: -271.731436 where: bonds (distance) C4'-P energy: -50.173 bonds (distance) P-C4' energy: -51.187 flat angles C4'-P-C4' energy: -54.735 flat angles P-C4'-P energy: -42.549 tors. eta vs tors. theta energy: -73.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -809.421457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.421457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.421457 (E_RNA) where: Base-Base interactions energy: -542.108 where: short stacking energy: -231.306 Base-Backbone interact. energy: -0.515 local terms energy: -266.798322 where: bonds (distance) C4'-P energy: -46.292 bonds (distance) P-C4' energy: -53.673 flat angles C4'-P-C4' energy: -58.415 flat angles P-C4'-P energy: -35.410 tors. eta vs tors. theta energy: -73.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -655.967959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.967959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.967959 (E_RNA) where: Base-Base interactions energy: -467.319 where: short stacking energy: -199.262 Base-Backbone interact. energy: -0.288 local terms energy: -188.360648 where: bonds (distance) C4'-P energy: -37.979 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -38.346 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -45.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -543.125189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.125189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.125189 (E_RNA) where: Base-Base interactions energy: -349.284 where: short stacking energy: -167.359 Base-Backbone interact. energy: -0.492 local terms energy: -193.349719 where: bonds (distance) C4'-P energy: -41.290 bonds (distance) P-C4' energy: -40.925 flat angles C4'-P-C4' energy: -42.073 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -39.119 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: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -431.621263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.621263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.621263 (E_RNA) where: Base-Base interactions energy: -236.849 where: short stacking energy: -110.226 Base-Backbone interact. energy: -1.471 local terms energy: -193.301661 where: bonds (distance) C4'-P energy: -50.202 bonds (distance) P-C4' energy: -35.037 flat angles C4'-P-C4' energy: -47.565 flat angles P-C4'-P energy: -36.607 tors. eta vs tors. theta energy: -23.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -340.138250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.138250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.138250 (E_RNA) where: Base-Base interactions energy: -179.851 where: short stacking energy: -108.466 Base-Backbone interact. energy: 0.190 local terms energy: -160.477496 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -37.801 flat angles C4'-P-C4' energy: -45.146 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -11.856 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: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -237.989785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.989785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.989785 (E_RNA) where: Base-Base interactions energy: -110.930 where: short stacking energy: -62.300 Base-Backbone interact. energy: 0.236 local terms energy: -127.295672 where: bonds (distance) C4'-P energy: -44.976 bonds (distance) P-C4' energy: -42.391 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: 13.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -934.233723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.233723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.233723 (E_RNA) where: Base-Base interactions energy: -644.667 where: short stacking energy: -296.178 Base-Backbone interact. energy: 0.604 local terms energy: -290.171427 where: bonds (distance) C4'-P energy: -48.611 bonds (distance) P-C4' energy: -50.494 flat angles C4'-P-C4' energy: -62.956 flat angles P-C4'-P energy: -41.224 tors. eta vs tors. theta energy: -86.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -883.844419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.844419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.844419 (E_RNA) where: Base-Base interactions energy: -615.414 where: short stacking energy: -253.837 Base-Backbone interact. energy: -0.016 local terms energy: -268.414035 where: bonds (distance) C4'-P energy: -46.845 bonds (distance) P-C4' energy: -46.605 flat angles C4'-P-C4' energy: -52.611 flat angles P-C4'-P energy: -46.834 tors. eta vs tors. theta energy: -75.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -854.370873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.370873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.370873 (E_RNA) where: Base-Base interactions energy: -588.749 where: short stacking energy: -254.970 Base-Backbone interact. energy: -1.517 local terms energy: -264.104549 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -52.866 flat angles C4'-P-C4' energy: -57.161 flat angles P-C4'-P energy: -38.453 tors. eta vs tors. theta energy: -69.801 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: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -821.646164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.646164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.646164 (E_RNA) where: Base-Base interactions energy: -576.472 where: short stacking energy: -239.670 Base-Backbone interact. energy: -2.121 local terms energy: -243.053087 where: bonds (distance) C4'-P energy: -48.276 bonds (distance) P-C4' energy: -38.080 flat angles C4'-P-C4' energy: -52.441 flat angles P-C4'-P energy: -30.848 tors. eta vs tors. theta energy: -73.408 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: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -787.289919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.289919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.289919 (E_RNA) where: Base-Base interactions energy: -538.317 where: short stacking energy: -226.338 Base-Backbone interact. energy: -0.111 local terms energy: -248.861756 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -50.434 flat angles C4'-P-C4' energy: -58.672 flat angles P-C4'-P energy: -36.270 tors. eta vs tors. theta energy: -57.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -648.372030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.372030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.372030 (E_RNA) where: Base-Base interactions energy: -428.486 where: short stacking energy: -185.417 Base-Backbone interact. energy: -1.032 local terms energy: -218.853676 where: bonds (distance) C4'-P energy: -45.552 bonds (distance) P-C4' energy: -54.546 flat angles C4'-P-C4' energy: -41.662 flat angles P-C4'-P energy: -35.732 tors. eta vs tors. theta energy: -41.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -529.335237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.335237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.335237 (E_RNA) where: Base-Base interactions energy: -333.386 where: short stacking energy: -165.200 Base-Backbone interact. energy: -1.128 local terms energy: -194.820882 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -47.752 flat angles C4'-P-C4' energy: -48.487 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -35.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -446.532703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.532703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.532703 (E_RNA) where: Base-Base interactions energy: -265.587 where: short stacking energy: -111.784 Base-Backbone interact. energy: 0.495 local terms energy: -181.441604 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -55.041 flat angles C4'-P-C4' energy: -50.384 flat angles P-C4'-P energy: -32.598 tors. eta vs tors. theta energy: -7.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -345.892419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.892419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.892419 (E_RNA) where: Base-Base interactions energy: -187.902 where: short stacking energy: -109.780 Base-Backbone interact. energy: -0.169 local terms energy: -157.821054 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -45.020 flat angles C4'-P-C4' energy: -44.896 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -15.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -233.856251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.856251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.856251 (E_RNA) where: Base-Base interactions energy: -75.644 where: short stacking energy: -59.211 Base-Backbone interact. energy: 0.679 local terms energy: -158.890469 where: bonds (distance) C4'-P energy: -47.552 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -44.224 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: 8.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -934.651699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.651699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.651699 (E_RNA) where: Base-Base interactions energy: -646.251 where: short stacking energy: -283.731 Base-Backbone interact. energy: -0.940 local terms energy: -287.460478 where: bonds (distance) C4'-P energy: -57.801 bonds (distance) P-C4' energy: -49.385 flat angles C4'-P-C4' energy: -53.720 flat angles P-C4'-P energy: -44.179 tors. eta vs tors. theta energy: -82.375 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: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -886.929517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.929517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.929517 (E_RNA) where: Base-Base interactions energy: -627.405 where: short stacking energy: -277.736 Base-Backbone interact. energy: -0.720 local terms energy: -258.804609 where: bonds (distance) C4'-P energy: -44.077 bonds (distance) P-C4' energy: -45.567 flat angles C4'-P-C4' energy: -51.558 flat angles P-C4'-P energy: -39.174 tors. eta vs tors. theta energy: -78.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -868.158647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.158647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.158647 (E_RNA) where: Base-Base interactions energy: -606.713 where: short stacking energy: -253.863 Base-Backbone interact. energy: -1.768 local terms energy: -259.677136 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -49.025 flat angles C4'-P-C4' energy: -56.022 flat angles P-C4'-P energy: -41.911 tors. eta vs tors. theta energy: -74.226 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: 349 Temperature: 1.050000 Total energy: -825.188723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.188723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.188723 (E_RNA) where: Base-Base interactions energy: -564.466 where: short stacking energy: -260.184 Base-Backbone interact. energy: -0.408 local terms energy: -260.314533 where: bonds (distance) C4'-P energy: -44.799 bonds (distance) P-C4' energy: -45.486 flat angles C4'-P-C4' energy: -53.678 flat angles P-C4'-P energy: -37.045 tors. eta vs tors. theta energy: -79.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -769.535890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.535890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.535890 (E_RNA) where: Base-Base interactions energy: -535.189 where: short stacking energy: -229.439 Base-Backbone interact. energy: -0.875 local terms energy: -233.471391 where: bonds (distance) C4'-P energy: -51.834 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -50.327 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -60.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -659.628616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.628616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.628616 (E_RNA) where: Base-Base interactions energy: -456.268 where: short stacking energy: -208.736 Base-Backbone interact. energy: -0.765 local terms energy: -202.595623 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -50.860 flat angles C4'-P-C4' energy: -42.324 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -597.466356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.466356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.466356 (E_RNA) where: Base-Base interactions energy: -379.432 where: short stacking energy: -184.854 Base-Backbone interact. energy: -0.118 local terms energy: -217.916403 where: bonds (distance) C4'-P energy: -48.297 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -45.557 flat angles P-C4'-P energy: -34.535 tors. eta vs tors. theta energy: -44.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -468.336207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.336207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.336207 (E_RNA) where: Base-Base interactions energy: -275.047 where: short stacking energy: -142.066 Base-Backbone interact. energy: 3.228 local terms energy: -196.517376 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -47.172 flat angles C4'-P-C4' energy: -49.934 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -31.604 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: 349 Temperature: 1.300000 Total energy: -337.037291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.037291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.037291 (E_RNA) where: Base-Base interactions energy: -170.467 where: short stacking energy: -95.660 Base-Backbone interact. energy: -0.222 local terms energy: -166.348320 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -49.850 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -24.504 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: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -236.175719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.175719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.175719 (E_RNA) where: Base-Base interactions energy: -99.183 where: short stacking energy: -89.555 Base-Backbone interact. energy: 1.008 local terms energy: -138.001155 where: bonds (distance) C4'-P energy: -40.285 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: 3.116 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: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -934.543835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.543835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.543835 (E_RNA) where: Base-Base interactions energy: -641.576 where: short stacking energy: -289.526 Base-Backbone interact. energy: -1.335 local terms energy: -291.632529 where: bonds (distance) C4'-P energy: -41.366 bonds (distance) P-C4' energy: -54.682 flat angles C4'-P-C4' energy: -58.344 flat angles P-C4'-P energy: -42.591 tors. eta vs tors. theta energy: -94.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -900.782444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.782444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.782444 (E_RNA) where: Base-Base interactions energy: -635.701 where: short stacking energy: -274.434 Base-Backbone interact. energy: -0.928 local terms energy: -264.153352 where: bonds (distance) C4'-P energy: -47.161 bonds (distance) P-C4' energy: -45.088 flat angles C4'-P-C4' energy: -52.793 flat angles P-C4'-P energy: -39.775 tors. eta vs tors. theta energy: -79.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -878.732818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.732818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.732818 (E_RNA) where: Base-Base interactions energy: -597.447 where: short stacking energy: -250.651 Base-Backbone interact. energy: 0.838 local terms energy: -282.124320 where: bonds (distance) C4'-P energy: -52.211 bonds (distance) P-C4' energy: -53.813 flat angles C4'-P-C4' energy: -54.434 flat angles P-C4'-P energy: -45.552 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: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -820.825392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.825392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.825392 (E_RNA) where: Base-Base interactions energy: -564.921 where: short stacking energy: -242.093 Base-Backbone interact. energy: -1.863 local terms energy: -254.041441 where: bonds (distance) C4'-P energy: -45.248 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -55.742 flat angles P-C4'-P energy: -38.568 tors. eta vs tors. theta energy: -73.959 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: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -785.860963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.860963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.860963 (E_RNA) where: Base-Base interactions energy: -556.323 where: short stacking energy: -238.992 Base-Backbone interact. energy: -0.354 local terms energy: -229.184166 where: bonds (distance) C4'-P energy: -33.685 bonds (distance) P-C4' energy: -45.390 flat angles C4'-P-C4' energy: -45.673 flat angles P-C4'-P energy: -39.622 tors. eta vs tors. theta energy: -64.814 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: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -638.455460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.455460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.455460 (E_RNA) where: Base-Base interactions energy: -415.121 where: short stacking energy: -177.297 Base-Backbone interact. energy: -2.794 local terms energy: -220.539642 where: bonds (distance) C4'-P energy: -47.687 bonds (distance) P-C4' energy: -41.030 flat angles C4'-P-C4' energy: -46.332 flat angles P-C4'-P energy: -37.607 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -554.166960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.166960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.166960 (E_RNA) where: Base-Base interactions energy: -339.849 where: short stacking energy: -160.134 Base-Backbone interact. energy: -0.486 local terms energy: -213.832693 where: bonds (distance) C4'-P energy: -48.826 bonds (distance) P-C4' energy: -44.960 flat angles C4'-P-C4' energy: -54.732 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -36.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -394.899842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.899842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.899842 (E_RNA) where: Base-Base interactions energy: -225.415 where: short stacking energy: -125.046 Base-Backbone interact. energy: -0.657 local terms energy: -168.827832 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -40.836 flat angles C4'-P-C4' energy: -41.899 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -14.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -378.135959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.135959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.135959 (E_RNA) where: Base-Base interactions energy: -201.581 where: short stacking energy: -121.917 Base-Backbone interact. energy: 1.101 local terms energy: -177.656623 where: bonds (distance) C4'-P energy: -44.592 bonds (distance) P-C4' energy: -36.151 flat angles C4'-P-C4' energy: -44.895 flat angles P-C4'-P energy: -40.083 tors. eta vs tors. theta energy: -11.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -235.338051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.338051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.338051 (E_RNA) where: Base-Base interactions energy: -97.396 where: short stacking energy: -92.273 Base-Backbone interact. energy: -0.924 local terms energy: -137.017942 where: bonds (distance) C4'-P energy: -33.352 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -3.379 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: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -943.539580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.539580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.539580 (E_RNA) where: Base-Base interactions energy: -647.711 where: short stacking energy: -301.745 Base-Backbone interact. energy: -1.048 local terms energy: -294.780124 where: bonds (distance) C4'-P energy: -45.671 bonds (distance) P-C4' energy: -53.337 flat angles C4'-P-C4' energy: -59.005 flat angles P-C4'-P energy: -43.404 tors. eta vs tors. theta energy: -93.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -892.785259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.785259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.785259 (E_RNA) where: Base-Base interactions energy: -616.230 where: short stacking energy: -256.120 Base-Backbone interact. energy: -1.983 local terms energy: -274.572422 where: bonds (distance) C4'-P energy: -54.223 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -56.631 flat angles P-C4'-P energy: -43.729 tors. eta vs tors. theta energy: -74.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -842.009704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.009704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.009704 (E_RNA) where: Base-Base interactions energy: -567.265 where: short stacking energy: -246.995 Base-Backbone interact. energy: 1.867 local terms energy: -276.611965 where: bonds (distance) C4'-P energy: -49.962 bonds (distance) P-C4' energy: -53.987 flat angles C4'-P-C4' energy: -59.828 flat angles P-C4'-P energy: -39.616 tors. eta vs tors. theta energy: -73.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -819.055957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.055957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.055957 (E_RNA) where: Base-Base interactions energy: -565.922 where: short stacking energy: -251.986 Base-Backbone interact. energy: -2.152 local terms energy: -250.982037 where: bonds (distance) C4'-P energy: -39.510 bonds (distance) P-C4' energy: -48.727 flat angles C4'-P-C4' energy: -56.867 flat angles P-C4'-P energy: -36.255 tors. eta vs tors. theta energy: -69.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -740.822935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.822935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.822935 (E_RNA) where: Base-Base interactions energy: -515.600 where: short stacking energy: -220.973 Base-Backbone interact. energy: -0.573 local terms energy: -224.649279 where: bonds (distance) C4'-P energy: -44.409 bonds (distance) P-C4' energy: -44.877 flat angles C4'-P-C4' energy: -44.162 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -63.110 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: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -670.122151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.122151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.122151 (E_RNA) where: Base-Base interactions energy: -421.502 where: short stacking energy: -207.467 Base-Backbone interact. energy: 0.219 local terms energy: -248.839058 where: bonds (distance) C4'-P energy: -51.646 bonds (distance) P-C4' energy: -46.858 flat angles C4'-P-C4' energy: -54.203 flat angles P-C4'-P energy: -38.828 tors. eta vs tors. theta energy: -57.304 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: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -540.113030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.113030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.113030 (E_RNA) where: Base-Base interactions energy: -360.319 where: short stacking energy: -167.509 Base-Backbone interact. energy: -1.378 local terms energy: -178.416386 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -45.557 flat angles C4'-P-C4' energy: -38.571 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -26.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -394.103374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.103374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.103374 (E_RNA) where: Base-Base interactions energy: -215.974 where: short stacking energy: -112.791 Base-Backbone interact. energy: 0.249 local terms energy: -178.377831 where: bonds (distance) C4'-P energy: -46.671 bonds (distance) P-C4' energy: -37.615 flat angles C4'-P-C4' energy: -46.460 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -14.392 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: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -367.623363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.623363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.623363 (E_RNA) where: Base-Base interactions energy: -194.783 where: short stacking energy: -112.604 Base-Backbone interact. energy: -1.231 local terms energy: -171.609046 where: bonds (distance) C4'-P energy: -45.913 bonds (distance) P-C4' energy: -45.102 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -20.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -227.186090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.186090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.186090 (E_RNA) where: Base-Base interactions energy: -87.578 where: short stacking energy: -76.368 Base-Backbone interact. energy: -3.053 local terms energy: -136.554316 where: bonds (distance) C4'-P energy: -50.421 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: 9.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -935.872746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.872746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.872746 (E_RNA) where: Base-Base interactions energy: -656.136 where: short stacking energy: -286.616 Base-Backbone interact. energy: -0.325 local terms energy: -279.411342 where: bonds (distance) C4'-P energy: -47.820 bonds (distance) P-C4' energy: -44.488 flat angles C4'-P-C4' energy: -60.026 flat angles P-C4'-P energy: -37.408 tors. eta vs tors. theta energy: -89.669 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: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -880.374802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.374802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.374802 (E_RNA) where: Base-Base interactions energy: -604.883 where: short stacking energy: -263.673 Base-Backbone interact. energy: -0.935 local terms energy: -274.557049 where: bonds (distance) C4'-P energy: -52.434 bonds (distance) P-C4' energy: -48.560 flat angles C4'-P-C4' energy: -57.159 flat angles P-C4'-P energy: -35.585 tors. eta vs tors. theta energy: -80.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -855.129637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.129637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.129637 (E_RNA) where: Base-Base interactions energy: -597.084 where: short stacking energy: -251.917 Base-Backbone interact. energy: -1.600 local terms energy: -256.445548 where: bonds (distance) C4'-P energy: -54.483 bonds (distance) P-C4' energy: -48.746 flat angles C4'-P-C4' energy: -53.217 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -68.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -834.808375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.808375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.808375 (E_RNA) where: Base-Base interactions energy: -555.558 where: short stacking energy: -245.714 Base-Backbone interact. energy: -3.018 local terms energy: -276.232425 where: bonds (distance) C4'-P energy: -51.157 bonds (distance) P-C4' energy: -52.390 flat angles C4'-P-C4' energy: -57.592 flat angles P-C4'-P energy: -35.036 tors. eta vs tors. theta energy: -80.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -716.328256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.328256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.328256 (E_RNA) where: Base-Base interactions energy: -472.887 where: short stacking energy: -205.815 Base-Backbone interact. energy: -0.284 local terms energy: -243.156799 where: bonds (distance) C4'-P energy: -49.207 bonds (distance) P-C4' energy: -46.781 flat angles C4'-P-C4' energy: -52.114 flat angles P-C4'-P energy: -47.127 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -660.149673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.149673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.149673 (E_RNA) where: Base-Base interactions energy: -429.539 where: short stacking energy: -185.834 Base-Backbone interact. energy: -1.022 local terms energy: -229.588329 where: bonds (distance) C4'-P energy: -53.148 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -50.578 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -53.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -535.558981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.558981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.558981 (E_RNA) where: Base-Base interactions energy: -347.776 where: short stacking energy: -157.699 Base-Backbone interact. energy: -1.446 local terms energy: -186.336636 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -48.847 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -25.638 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: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -387.567081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.567081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.567081 (E_RNA) where: Base-Base interactions energy: -201.100 where: short stacking energy: -115.574 Base-Backbone interact. energy: -1.909 local terms energy: -184.558164 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -55.615 flat angles P-C4'-P energy: -35.935 tors. eta vs tors. theta energy: -19.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -364.389446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.389446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.389446 (E_RNA) where: Base-Base interactions energy: -202.702 where: short stacking energy: -111.548 Base-Backbone interact. energy: -0.326 local terms energy: -161.361646 where: bonds (distance) C4'-P energy: -46.655 bonds (distance) P-C4' energy: -34.050 flat angles C4'-P-C4' energy: -37.829 flat angles P-C4'-P energy: -24.600 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: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -256.585243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.585243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.585243 (E_RNA) where: Base-Base interactions energy: -112.242 where: short stacking energy: -93.065 Base-Backbone interact. energy: -2.029 local terms energy: -142.314315 where: bonds (distance) C4'-P energy: -45.709 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -13.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -944.542862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.542862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.542862 (E_RNA) where: Base-Base interactions energy: -664.983 where: short stacking energy: -292.974 Base-Backbone interact. energy: -0.637 local terms energy: -278.923570 where: bonds (distance) C4'-P energy: -47.512 bonds (distance) P-C4' energy: -48.377 flat angles C4'-P-C4' energy: -54.598 flat angles P-C4'-P energy: -39.471 tors. eta vs tors. theta energy: -88.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -889.107963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.107963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.107963 (E_RNA) where: Base-Base interactions energy: -616.998 where: short stacking energy: -256.257 Base-Backbone interact. energy: -1.052 local terms energy: -271.058712 where: bonds (distance) C4'-P energy: -56.086 bonds (distance) P-C4' energy: -56.257 flat angles C4'-P-C4' energy: -51.150 flat angles P-C4'-P energy: -32.837 tors. eta vs tors. theta energy: -74.729 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: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -872.864775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.864775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.864775 (E_RNA) where: Base-Base interactions energy: -600.131 where: short stacking energy: -252.994 Base-Backbone interact. energy: 1.410 local terms energy: -274.144605 where: bonds (distance) C4'-P energy: -48.517 bonds (distance) P-C4' energy: -55.952 flat angles C4'-P-C4' energy: -58.443 flat angles P-C4'-P energy: -38.315 tors. eta vs tors. theta energy: -72.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -822.393544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.393544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.393544 (E_RNA) where: Base-Base interactions energy: -572.089 where: short stacking energy: -253.633 Base-Backbone interact. energy: -0.275 local terms energy: -250.029391 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -54.363 flat angles C4'-P-C4' energy: -55.689 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -73.839 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: 5, replica: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -721.855505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.855505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.855505 (E_RNA) where: Base-Base interactions energy: -484.544 where: short stacking energy: -212.893 Base-Backbone interact. energy: -0.824 local terms energy: -236.487589 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -50.478 flat angles C4'-P-C4' energy: -56.491 flat angles P-C4'-P energy: -36.032 tors. eta vs tors. theta energy: -61.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -684.607006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.607006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.607006 (E_RNA) where: Base-Base interactions energy: -466.296 where: short stacking energy: -189.427 Base-Backbone interact. energy: -0.558 local terms energy: -217.752615 where: bonds (distance) C4'-P energy: -40.165 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -47.560 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -56.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -515.450326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.450326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.450326 (E_RNA) where: Base-Base interactions energy: -320.968 where: short stacking energy: -157.624 Base-Backbone interact. energy: -1.305 local terms energy: -193.177235 where: bonds (distance) C4'-P energy: -35.897 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -46.480 flat angles P-C4'-P energy: -34.598 tors. eta vs tors. theta energy: -32.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -428.117609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.117609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.117609 (E_RNA) where: Base-Base interactions energy: -250.615 where: short stacking energy: -122.079 Base-Backbone interact. energy: 3.301 local terms energy: -180.803835 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -53.682 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -11.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -393.328517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.328517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.328517 (E_RNA) where: Base-Base interactions energy: -211.219 where: short stacking energy: -129.967 Base-Backbone interact. energy: -3.300 local terms energy: -178.809571 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -47.546 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -30.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -243.166598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.166598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.166598 (E_RNA) where: Base-Base interactions energy: -69.770 where: short stacking energy: -63.020 Base-Backbone interact. energy: -0.923 local terms energy: -172.474131 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -46.173 flat angles C4'-P-C4' energy: -37.575 flat angles P-C4'-P energy: -33.296 tors. eta vs tors. theta energy: -11.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -945.365839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.365839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.365839 (E_RNA) where: Base-Base interactions energy: -653.679 where: short stacking energy: -284.855 Base-Backbone interact. energy: -0.278 local terms energy: -291.409306 where: bonds (distance) C4'-P energy: -56.990 bonds (distance) P-C4' energy: -50.096 flat angles C4'-P-C4' energy: -54.063 flat angles P-C4'-P energy: -43.190 tors. eta vs tors. theta energy: -87.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -892.418304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.418304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.418304 (E_RNA) where: Base-Base interactions energy: -624.871 where: short stacking energy: -247.928 Base-Backbone interact. energy: -1.537 local terms energy: -266.010214 where: bonds (distance) C4'-P energy: -47.143 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -56.204 flat angles P-C4'-P energy: -40.216 tors. eta vs tors. theta energy: -75.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -848.111664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.111664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.111664 (E_RNA) where: Base-Base interactions energy: -575.773 where: short stacking energy: -259.239 Base-Backbone interact. energy: -1.648 local terms energy: -270.690995 where: bonds (distance) C4'-P energy: -46.754 bonds (distance) P-C4' energy: -57.894 flat angles C4'-P-C4' energy: -48.248 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: -84.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -826.662366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.662366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.662366 (E_RNA) where: Base-Base interactions energy: -568.981 where: short stacking energy: -225.619 Base-Backbone interact. energy: -0.926 local terms energy: -256.755414 where: bonds (distance) C4'-P energy: -48.031 bonds (distance) P-C4' energy: -56.911 flat angles C4'-P-C4' energy: -46.600 flat angles P-C4'-P energy: -40.668 tors. eta vs tors. theta energy: -64.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -723.454731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.454731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.454731 (E_RNA) where: Base-Base interactions energy: -489.935 where: short stacking energy: -211.712 Base-Backbone interact. energy: -0.895 local terms energy: -232.624838 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -36.127 flat angles C4'-P-C4' energy: -53.014 flat angles P-C4'-P energy: -37.081 tors. eta vs tors. theta energy: -63.520 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: 354 Temperature: 1.150000 Total energy: -721.494308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.494308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.494308 (E_RNA) where: Base-Base interactions energy: -480.786 where: short stacking energy: -214.052 Base-Backbone interact. energy: -0.683 local terms energy: -240.025385 where: bonds (distance) C4'-P energy: -47.354 bonds (distance) P-C4' energy: -51.730 flat angles C4'-P-C4' energy: -59.431 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -60.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -552.860616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.860616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.860616 (E_RNA) where: Base-Base interactions energy: -357.689 where: short stacking energy: -156.267 Base-Backbone interact. energy: -0.110 local terms energy: -195.061552 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -44.996 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -37.497 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: 354 Temperature: 1.250000 Total energy: -458.730912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.730912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.730912 (E_RNA) where: Base-Base interactions energy: -291.698 where: short stacking energy: -143.495 Base-Backbone interact. energy: -0.675 local terms energy: -166.358169 where: bonds (distance) C4'-P energy: -33.161 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -48.875 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -13.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -385.358539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.358539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.358539 (E_RNA) where: Base-Base interactions energy: -206.268 where: short stacking energy: -93.971 Base-Backbone interact. energy: 0.669 local terms energy: -179.759537 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -49.251 flat angles P-C4'-P energy: -36.129 tors. eta vs tors. theta energy: -5.689 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: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -210.236804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.236804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.236804 (E_RNA) where: Base-Base interactions energy: -58.354 where: short stacking energy: -52.706 Base-Backbone interact. energy: -0.987 local terms energy: -150.896208 where: bonds (distance) C4'-P energy: -43.267 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -47.398 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: 4.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -932.844165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.844165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.844165 (E_RNA) where: Base-Base interactions energy: -636.129 where: short stacking energy: -291.155 Base-Backbone interact. energy: -0.302 local terms energy: -296.412859 where: bonds (distance) C4'-P energy: -48.786 bonds (distance) P-C4' energy: -55.258 flat angles C4'-P-C4' energy: -61.237 flat angles P-C4'-P energy: -42.071 tors. eta vs tors. theta energy: -89.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -874.219070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.219070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.219070 (E_RNA) where: Base-Base interactions energy: -609.411 where: short stacking energy: -255.872 Base-Backbone interact. energy: -1.964 local terms energy: -262.844773 where: bonds (distance) C4'-P energy: -46.223 bonds (distance) P-C4' energy: -52.133 flat angles C4'-P-C4' energy: -48.987 flat angles P-C4'-P energy: -43.627 tors. eta vs tors. theta energy: -71.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -841.428172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.428172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.428172 (E_RNA) where: Base-Base interactions energy: -584.640 where: short stacking energy: -242.496 Base-Backbone interact. energy: -0.151 local terms energy: -256.637046 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -56.758 flat angles C4'-P-C4' energy: -54.393 flat angles P-C4'-P energy: -29.785 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: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -831.688312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.688312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.688312 (E_RNA) where: Base-Base interactions energy: -572.068 where: short stacking energy: -252.109 Base-Backbone interact. energy: -1.856 local terms energy: -257.763506 where: bonds (distance) C4'-P energy: -50.977 bonds (distance) P-C4' energy: -53.678 flat angles C4'-P-C4' energy: -55.794 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -65.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -715.449490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.449490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.449490 (E_RNA) where: Base-Base interactions energy: -487.493 where: short stacking energy: -222.816 Base-Backbone interact. energy: -1.524 local terms energy: -226.432632 where: bonds (distance) C4'-P energy: -42.578 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -50.260 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -57.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -665.492234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.492234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.492234 (E_RNA) where: Base-Base interactions energy: -436.791 where: short stacking energy: -194.582 Base-Backbone interact. energy: -0.195 local terms energy: -228.506710 where: bonds (distance) C4'-P energy: -41.541 bonds (distance) P-C4' energy: -50.655 flat angles C4'-P-C4' energy: -56.177 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -53.486 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: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -531.745863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.745863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.745863 (E_RNA) where: Base-Base interactions energy: -343.963 where: short stacking energy: -158.968 Base-Backbone interact. energy: -0.585 local terms energy: -187.197718 where: bonds (distance) C4'-P energy: -38.839 bonds (distance) P-C4' energy: -50.091 flat angles C4'-P-C4' energy: -47.352 flat angles P-C4'-P energy: -33.115 tors. eta vs tors. theta energy: -17.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -455.244308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.244308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.244308 (E_RNA) where: Base-Base interactions energy: -269.156 where: short stacking energy: -140.101 Base-Backbone interact. energy: -1.272 local terms energy: -184.816893 where: bonds (distance) C4'-P energy: -48.273 bonds (distance) P-C4' energy: -50.835 flat angles C4'-P-C4' energy: -38.566 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -25.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -441.837253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.837253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.837253 (E_RNA) where: Base-Base interactions energy: -258.391 where: short stacking energy: -127.737 Base-Backbone interact. energy: -1.035 local terms energy: -182.412141 where: bonds (distance) C4'-P energy: -46.799 bonds (distance) P-C4' energy: -49.154 flat angles C4'-P-C4' energy: -48.326 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -11.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -228.503764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.503764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.503764 (E_RNA) where: Base-Base interactions energy: -70.596 where: short stacking energy: -69.002 Base-Backbone interact. energy: -0.060 local terms energy: -157.847243 where: bonds (distance) C4'-P energy: -42.273 bonds (distance) P-C4' energy: -44.467 flat angles C4'-P-C4' energy: -43.046 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: 1.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -945.608081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.608081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.608081 (E_RNA) where: Base-Base interactions energy: -653.497 where: short stacking energy: -285.438 Base-Backbone interact. energy: -0.297 local terms energy: -291.813728 where: bonds (distance) C4'-P energy: -50.713 bonds (distance) P-C4' energy: -52.685 flat angles C4'-P-C4' energy: -61.455 flat angles P-C4'-P energy: -41.891 tors. eta vs tors. theta energy: -85.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -890.815398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.815398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.815398 (E_RNA) where: Base-Base interactions energy: -617.257 where: short stacking energy: -270.661 Base-Backbone interact. energy: -1.891 local terms energy: -271.666723 where: bonds (distance) C4'-P energy: -49.991 bonds (distance) P-C4' energy: -48.815 flat angles C4'-P-C4' energy: -57.883 flat angles P-C4'-P energy: -34.756 tors. eta vs tors. theta energy: -80.223 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: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -844.220786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.220786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.220786 (E_RNA) where: Base-Base interactions energy: -587.588 where: short stacking energy: -233.763 Base-Backbone interact. energy: -1.147 local terms energy: -255.485392 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -48.029 flat angles C4'-P-C4' energy: -58.160 flat angles P-C4'-P energy: -41.115 tors. eta vs tors. theta energy: -63.305 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: 356 Temperature: 1.050000 Total energy: -830.400661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.400661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.400661 (E_RNA) where: Base-Base interactions energy: -575.512 where: short stacking energy: -246.170 Base-Backbone interact. energy: -1.027 local terms energy: -253.861218 where: bonds (distance) C4'-P energy: -49.266 bonds (distance) P-C4' energy: -45.644 flat angles C4'-P-C4' energy: -53.207 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -75.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -704.526155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.526155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.526155 (E_RNA) where: Base-Base interactions energy: -480.047 where: short stacking energy: -218.287 Base-Backbone interact. energy: 1.243 local terms energy: -225.721691 where: bonds (distance) C4'-P energy: -45.165 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -51.774 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -55.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -679.403609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.403609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.403609 (E_RNA) where: Base-Base interactions energy: -437.923 where: short stacking energy: -202.090 Base-Backbone interact. energy: -0.712 local terms energy: -240.768118 where: bonds (distance) C4'-P energy: -46.229 bonds (distance) P-C4' energy: -48.185 flat angles C4'-P-C4' energy: -50.661 flat angles P-C4'-P energy: -40.085 tors. eta vs tors. theta energy: -55.608 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: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -492.607025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.607025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.607025 (E_RNA) where: Base-Base interactions energy: -295.342 where: short stacking energy: -138.217 Base-Backbone interact. energy: -1.585 local terms energy: -195.680343 where: bonds (distance) C4'-P energy: -47.920 bonds (distance) P-C4' energy: -37.360 flat angles C4'-P-C4' energy: -47.447 flat angles P-C4'-P energy: -37.148 tors. eta vs tors. theta energy: -25.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -375.983465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.983465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.983465 (E_RNA) where: Base-Base interactions energy: -212.735 where: short stacking energy: -110.665 Base-Backbone interact. energy: -1.194 local terms energy: -162.054509 where: bonds (distance) C4'-P energy: -35.794 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -51.329 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -6.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -476.790762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.790762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.790762 (E_RNA) where: Base-Base interactions energy: -281.037 where: short stacking energy: -135.889 Base-Backbone interact. energy: -1.043 local terms energy: -194.710162 where: bonds (distance) C4'-P energy: -45.818 bonds (distance) P-C4' energy: -51.026 flat angles C4'-P-C4' energy: -55.087 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -20.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -238.581578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.581578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.581578 (E_RNA) where: Base-Base interactions energy: -97.661 where: short stacking energy: -70.671 Base-Backbone interact. energy: 0.790 local terms energy: -141.709743 where: bonds (distance) C4'-P energy: -42.258 bonds (distance) P-C4' energy: -51.784 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -5.079 tors. eta vs tors. theta energy: -6.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -936.485746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.485746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.485746 (E_RNA) where: Base-Base interactions energy: -655.840 where: short stacking energy: -298.164 Base-Backbone interact. energy: -1.379 local terms energy: -279.267264 where: bonds (distance) C4'-P energy: -44.555 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -56.901 flat angles P-C4'-P energy: -43.718 tors. eta vs tors. theta energy: -88.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -857.095663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.095663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.095663 (E_RNA) where: Base-Base interactions energy: -587.882 where: short stacking energy: -246.967 Base-Backbone interact. energy: -1.544 local terms energy: -267.669303 where: bonds (distance) C4'-P energy: -53.142 bonds (distance) P-C4' energy: -51.819 flat angles C4'-P-C4' energy: -52.542 flat angles P-C4'-P energy: -41.405 tors. eta vs tors. theta energy: -68.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -873.621769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.621769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.621769 (E_RNA) where: Base-Base interactions energy: -605.406 where: short stacking energy: -255.798 Base-Backbone interact. energy: -0.570 local terms energy: -267.645518 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -48.920 flat angles C4'-P-C4' energy: -60.161 flat angles P-C4'-P energy: -41.429 tors. eta vs tors. theta energy: -79.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -807.622299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.622299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.622299 (E_RNA) where: Base-Base interactions energy: -563.262 where: short stacking energy: -237.293 Base-Backbone interact. energy: 6.060 local terms energy: -250.419629 where: bonds (distance) C4'-P energy: -45.731 bonds (distance) P-C4' energy: -47.773 flat angles C4'-P-C4' energy: -56.708 flat angles P-C4'-P energy: -33.973 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: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -705.529542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.529542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.529542 (E_RNA) where: Base-Base interactions energy: -475.068 where: short stacking energy: -211.445 Base-Backbone interact. energy: -1.551 local terms energy: -228.910710 where: bonds (distance) C4'-P energy: -45.684 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -45.651 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -59.326 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: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -688.065890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.065890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.065890 (E_RNA) where: Base-Base interactions energy: -443.956 where: short stacking energy: -195.996 Base-Backbone interact. energy: -0.912 local terms energy: -243.197656 where: bonds (distance) C4'-P energy: -50.434 bonds (distance) P-C4' energy: -47.941 flat angles C4'-P-C4' energy: -53.638 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -57.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -544.514478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.514478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.514478 (E_RNA) where: Base-Base interactions energy: -335.873 where: short stacking energy: -164.054 Base-Backbone interact. energy: 1.118 local terms energy: -209.759020 where: bonds (distance) C4'-P energy: -40.401 bonds (distance) P-C4' energy: -50.822 flat angles C4'-P-C4' energy: -53.023 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -35.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -487.035634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.035634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.035634 (E_RNA) where: Base-Base interactions energy: -317.240 where: short stacking energy: -151.602 Base-Backbone interact. energy: -1.034 local terms energy: -168.761242 where: bonds (distance) C4'-P energy: -40.034 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -24.650 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: 357 Temperature: 1.300000 Total energy: -354.810804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.810804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.810804 (E_RNA) where: Base-Base interactions energy: -208.330 where: short stacking energy: -106.443 Base-Backbone interact. energy: -1.690 local terms energy: -144.791282 where: bonds (distance) C4'-P energy: -42.082 bonds (distance) P-C4' energy: -42.053 flat angles C4'-P-C4' energy: -44.133 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: 2.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -219.605614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.605614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.605614 (E_RNA) where: Base-Base interactions energy: -78.976 where: short stacking energy: -48.217 Base-Backbone interact. energy: -0.804 local terms energy: -139.825353 where: bonds (distance) C4'-P energy: -45.313 bonds (distance) P-C4' energy: -43.269 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: 8.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -940.186353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.186353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.186353 (E_RNA) where: Base-Base interactions energy: -646.410 where: short stacking energy: -282.727 Base-Backbone interact. energy: -0.156 local terms energy: -293.619742 where: bonds (distance) C4'-P energy: -59.316 bonds (distance) P-C4' energy: -47.117 flat angles C4'-P-C4' energy: -54.519 flat angles P-C4'-P energy: -45.284 tors. eta vs tors. theta energy: -87.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -859.472982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.472982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.472982 (E_RNA) where: Base-Base interactions energy: -594.703 where: short stacking energy: -249.980 Base-Backbone interact. energy: -2.793 local terms energy: -261.977043 where: bonds (distance) C4'-P energy: -54.941 bonds (distance) P-C4' energy: -49.667 flat angles C4'-P-C4' energy: -55.281 flat angles P-C4'-P energy: -35.177 tors. eta vs tors. theta energy: -66.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -854.913553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.913553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.913553 (E_RNA) where: Base-Base interactions energy: -588.064 where: short stacking energy: -268.150 Base-Backbone interact. energy: 2.293 local terms energy: -269.142546 where: bonds (distance) C4'-P energy: -41.344 bonds (distance) P-C4' energy: -52.384 flat angles C4'-P-C4' energy: -57.754 flat angles P-C4'-P energy: -39.506 tors. eta vs tors. theta energy: -78.155 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: 4, replica: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -872.407324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.407324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.407324 (E_RNA) where: Base-Base interactions energy: -610.849 where: short stacking energy: -263.361 Base-Backbone interact. energy: -1.833 local terms energy: -259.725736 where: bonds (distance) C4'-P energy: -51.631 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -53.774 flat angles P-C4'-P energy: -34.165 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: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -714.242175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.242175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.242175 (E_RNA) where: Base-Base interactions energy: -490.607 where: short stacking energy: -204.063 Base-Backbone interact. energy: -0.031 local terms energy: -223.604505 where: bonds (distance) C4'-P energy: -52.901 bonds (distance) P-C4' energy: -44.265 flat angles C4'-P-C4' energy: -45.372 flat angles P-C4'-P energy: -29.490 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: 6, replica: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -728.393253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.393253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.393253 (E_RNA) where: Base-Base interactions energy: -470.749 where: short stacking energy: -219.682 Base-Backbone interact. energy: -1.801 local terms energy: -255.842839 where: bonds (distance) C4'-P energy: -45.527 bonds (distance) P-C4' energy: -47.070 flat angles C4'-P-C4' energy: -55.203 flat angles P-C4'-P energy: -39.408 tors. eta vs tors. theta energy: -68.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -547.465684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.465684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.465684 (E_RNA) where: Base-Base interactions energy: -360.403 where: short stacking energy: -166.389 Base-Backbone interact. energy: -0.610 local terms energy: -186.452924 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -33.401 tors. eta vs tors. theta energy: -31.641 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: 8, replica: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -516.818574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.818574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.818574 (E_RNA) where: Base-Base interactions energy: -324.181 where: short stacking energy: -157.621 Base-Backbone interact. energy: -2.500 local terms energy: -190.137431 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -45.330 flat angles C4'-P-C4' energy: -53.211 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -23.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -373.659260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.659260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.659260 (E_RNA) where: Base-Base interactions energy: -207.107 where: short stacking energy: -110.467 Base-Backbone interact. energy: -0.647 local terms energy: -165.905251 where: bonds (distance) C4'-P energy: -40.473 bonds (distance) P-C4' energy: -49.925 flat angles C4'-P-C4' energy: -38.408 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -18.313 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: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -220.706763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.706763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.706763 (E_RNA) where: Base-Base interactions energy: -72.238 where: short stacking energy: -58.773 Base-Backbone interact. energy: -0.888 local terms energy: -147.580900 where: bonds (distance) C4'-P energy: -44.658 bonds (distance) P-C4' energy: -49.301 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: 0.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -945.352729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.352729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.352729 (E_RNA) where: Base-Base interactions energy: -658.025 where: short stacking energy: -292.466 Base-Backbone interact. energy: -1.075 local terms energy: -286.253070 where: bonds (distance) C4'-P energy: -50.051 bonds (distance) P-C4' energy: -58.222 flat angles C4'-P-C4' energy: -54.172 flat angles P-C4'-P energy: -41.425 tors. eta vs tors. theta energy: -82.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -831.040560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.040560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.040560 (E_RNA) where: Base-Base interactions energy: -569.146 where: short stacking energy: -253.460 Base-Backbone interact. energy: -1.936 local terms energy: -259.958697 where: bonds (distance) C4'-P energy: -50.336 bonds (distance) P-C4' energy: -51.803 flat angles C4'-P-C4' energy: -61.778 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -70.909 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: 359 Temperature: 1.000000 Total energy: -846.190886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.190886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.190886 (E_RNA) where: Base-Base interactions energy: -583.643 where: short stacking energy: -253.216 Base-Backbone interact. energy: -1.238 local terms energy: -261.309968 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -52.209 flat angles C4'-P-C4' energy: -59.808 flat angles P-C4'-P energy: -34.667 tors. eta vs tors. theta energy: -74.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -842.390836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.390836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.390836 (E_RNA) where: Base-Base interactions energy: -584.914 where: short stacking energy: -244.683 Base-Backbone interact. energy: -2.506 local terms energy: -254.971296 where: bonds (distance) C4'-P energy: -48.829 bonds (distance) P-C4' energy: -45.815 flat angles C4'-P-C4' energy: -54.653 flat angles P-C4'-P energy: -36.185 tors. eta vs tors. theta energy: -69.490 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: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -701.901905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.901905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.901905 (E_RNA) where: Base-Base interactions energy: -476.481 where: short stacking energy: -199.703 Base-Backbone interact. energy: -1.144 local terms energy: -224.276858 where: bonds (distance) C4'-P energy: -54.112 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -47.038 flat angles P-C4'-P energy: -32.935 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -719.025592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.025592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.025592 (E_RNA) where: Base-Base interactions energy: -487.310 where: short stacking energy: -228.459 Base-Backbone interact. energy: -1.599 local terms energy: -230.116689 where: bonds (distance) C4'-P energy: -37.632 bonds (distance) P-C4' energy: -46.003 flat angles C4'-P-C4' energy: -46.976 flat angles P-C4'-P energy: -36.038 tors. eta vs tors. theta energy: -63.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -540.420909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.420909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.420909 (E_RNA) where: Base-Base interactions energy: -321.863 where: short stacking energy: -162.092 Base-Backbone interact. energy: -1.094 local terms energy: -217.463960 where: bonds (distance) C4'-P energy: -45.179 bonds (distance) P-C4' energy: -55.261 flat angles C4'-P-C4' energy: -49.485 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -38.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -473.485907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.485907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.485907 (E_RNA) where: Base-Base interactions energy: -303.535 where: short stacking energy: -133.600 Base-Backbone interact. energy: -0.586 local terms energy: -169.365468 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -35.947 flat angles C4'-P-C4' energy: -46.315 flat angles P-C4'-P energy: -32.949 tors. eta vs tors. theta energy: -13.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -351.775853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.775853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.775853 (E_RNA) where: Base-Base interactions energy: -189.754 where: short stacking energy: -94.905 Base-Backbone interact. energy: -2.015 local terms energy: -160.007080 where: bonds (distance) C4'-P energy: -39.792 bonds (distance) P-C4' energy: -46.206 flat angles C4'-P-C4' energy: -50.621 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -5.184 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: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -249.580201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.580201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.580201 (E_RNA) where: Base-Base interactions energy: -103.469 where: short stacking energy: -77.010 Base-Backbone interact. energy: 1.732 local terms energy: -147.843216 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -8.625 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: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -943.952712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.952712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.952712 (E_RNA) where: Base-Base interactions energy: -656.139 where: short stacking energy: -297.721 Base-Backbone interact. energy: -0.449 local terms energy: -287.364953 where: bonds (distance) C4'-P energy: -52.708 bonds (distance) P-C4' energy: -43.864 flat angles C4'-P-C4' energy: -62.672 flat angles P-C4'-P energy: -41.858 tors. eta vs tors. theta energy: -86.264 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: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -848.887240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.887240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.887240 (E_RNA) where: Base-Base interactions energy: -583.535 where: short stacking energy: -254.977 Base-Backbone interact. energy: -0.477 local terms energy: -264.875603 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -51.083 flat angles C4'-P-C4' energy: -55.738 flat angles P-C4'-P energy: -41.092 tors. eta vs tors. theta energy: -74.892 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: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -849.258032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.258032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.258032 (E_RNA) where: Base-Base interactions energy: -586.083 where: short stacking energy: -267.842 Base-Backbone interact. energy: -0.707 local terms energy: -262.468104 where: bonds (distance) C4'-P energy: -50.741 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -59.360 flat angles P-C4'-P energy: -34.021 tors. eta vs tors. theta energy: -73.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -847.192142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.192142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.192142 (E_RNA) where: Base-Base interactions energy: -585.517 where: short stacking energy: -258.080 Base-Backbone interact. energy: -1.512 local terms energy: -260.163405 where: bonds (distance) C4'-P energy: -36.213 bonds (distance) P-C4' energy: -51.544 flat angles C4'-P-C4' energy: -62.496 flat angles P-C4'-P energy: -38.881 tors. eta vs tors. theta energy: -71.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -740.245552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.245552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.245552 (E_RNA) where: Base-Base interactions energy: -497.958 where: short stacking energy: -237.979 Base-Backbone interact. energy: -1.776 local terms energy: -240.512005 where: bonds (distance) C4'-P energy: -47.718 bonds (distance) P-C4' energy: -48.261 flat angles C4'-P-C4' energy: -54.433 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -65.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -727.874475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.874475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.874475 (E_RNA) where: Base-Base interactions energy: -491.046 where: short stacking energy: -199.983 Base-Backbone interact. energy: -0.971 local terms energy: -235.857712 where: bonds (distance) C4'-P energy: -46.919 bonds (distance) P-C4' energy: -51.542 flat angles C4'-P-C4' energy: -53.827 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -57.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -547.820181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.820181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.820181 (E_RNA) where: Base-Base interactions energy: -362.181 where: short stacking energy: -175.607 Base-Backbone interact. energy: -0.312 local terms energy: -185.327100 where: bonds (distance) C4'-P energy: -32.841 bonds (distance) P-C4' energy: -41.418 flat angles C4'-P-C4' energy: -47.899 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -44.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -508.870519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.870519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.870519 (E_RNA) where: Base-Base interactions energy: -342.354 where: short stacking energy: -168.940 Base-Backbone interact. energy: -0.517 local terms energy: -165.999334 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -36.649 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -32.834 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: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -380.074384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.074384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.074384 (E_RNA) where: Base-Base interactions energy: -218.355 where: short stacking energy: -117.214 Base-Backbone interact. energy: 0.102 local terms energy: -161.822021 where: bonds (distance) C4'-P energy: -48.462 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -41.923 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -5.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -258.630909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.630909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.630909 (E_RNA) where: Base-Base interactions energy: -105.077 where: short stacking energy: -87.914 Base-Backbone interact. energy: 1.294 local terms energy: -154.848067 where: bonds (distance) C4'-P energy: -42.357 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -46.127 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -3.286 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: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -922.105905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.105905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.105905 (E_RNA) where: Base-Base interactions energy: -650.668 where: short stacking energy: -287.054 Base-Backbone interact. energy: -0.517 local terms energy: -270.921143 where: bonds (distance) C4'-P energy: -45.056 bonds (distance) P-C4' energy: -49.497 flat angles C4'-P-C4' energy: -54.528 flat angles P-C4'-P energy: -36.378 tors. eta vs tors. theta energy: -85.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -884.491991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.491991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.491991 (E_RNA) where: Base-Base interactions energy: -604.559 where: short stacking energy: -268.703 Base-Backbone interact. energy: -0.738 local terms energy: -279.195491 where: bonds (distance) C4'-P energy: -52.272 bonds (distance) P-C4' energy: -48.980 flat angles C4'-P-C4' energy: -56.472 flat angles P-C4'-P energy: -44.330 tors. eta vs tors. theta energy: -77.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -838.358390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.358390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.358390 (E_RNA) where: Base-Base interactions energy: -575.247 where: short stacking energy: -248.051 Base-Backbone interact. energy: -3.077 local terms energy: -260.034763 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -51.054 flat angles C4'-P-C4' energy: -54.247 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -77.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -820.228446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.228446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.228446 (E_RNA) where: Base-Base interactions energy: -555.817 where: short stacking energy: -240.527 Base-Backbone interact. energy: -1.307 local terms energy: -263.104307 where: bonds (distance) C4'-P energy: -49.933 bonds (distance) P-C4' energy: -52.637 flat angles C4'-P-C4' energy: -57.259 flat angles P-C4'-P energy: -29.623 tors. eta vs tors. theta energy: -73.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -725.236821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.236821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.236821 (E_RNA) where: Base-Base interactions energy: -486.485 where: short stacking energy: -213.380 Base-Backbone interact. energy: -1.670 local terms energy: -237.082547 where: bonds (distance) C4'-P energy: -47.159 bonds (distance) P-C4' energy: -51.466 flat angles C4'-P-C4' energy: -44.855 flat angles P-C4'-P energy: -37.666 tors. eta vs tors. theta energy: -55.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -706.061965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.061965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.061965 (E_RNA) where: Base-Base interactions energy: -463.319 where: short stacking energy: -208.380 Base-Backbone interact. energy: -1.280 local terms energy: -241.462430 where: bonds (distance) C4'-P energy: -51.707 bonds (distance) P-C4' energy: -39.850 flat angles C4'-P-C4' energy: -49.492 flat angles P-C4'-P energy: -41.172 tors. eta vs tors. theta energy: -59.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -538.415150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.415150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.415150 (E_RNA) where: Base-Base interactions energy: -335.619 where: short stacking energy: -169.971 Base-Backbone interact. energy: -1.139 local terms energy: -201.656925 where: bonds (distance) C4'-P energy: -43.789 bonds (distance) P-C4' energy: -47.735 flat angles C4'-P-C4' energy: -47.245 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -36.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -397.912089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.912089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.912089 (E_RNA) where: Base-Base interactions energy: -201.496 where: short stacking energy: -103.036 Base-Backbone interact. energy: 0.796 local terms energy: -197.212830 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -47.162 flat angles C4'-P-C4' energy: -50.026 flat angles P-C4'-P energy: -35.079 tors. eta vs tors. theta energy: -23.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -454.393391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.393391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.393391 (E_RNA) where: Base-Base interactions energy: -287.898 where: short stacking energy: -131.301 Base-Backbone interact. energy: -0.542 local terms energy: -165.952906 where: bonds (distance) C4'-P energy: -41.296 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -38.433 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -20.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -221.489409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.489409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.489409 (E_RNA) where: Base-Base interactions energy: -73.518 where: short stacking energy: -70.301 Base-Backbone interact. energy: 3.026 local terms energy: -150.998054 where: bonds (distance) C4'-P energy: -45.838 bonds (distance) P-C4' energy: -35.651 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -5.311 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: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -934.657498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.657498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.657498 (E_RNA) where: Base-Base interactions energy: -645.901 where: short stacking energy: -287.802 Base-Backbone interact. energy: -0.386 local terms energy: -288.370179 where: bonds (distance) C4'-P energy: -48.610 bonds (distance) P-C4' energy: -48.321 flat angles C4'-P-C4' energy: -58.788 flat angles P-C4'-P energy: -44.560 tors. eta vs tors. theta energy: -88.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -892.399231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.399231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.399231 (E_RNA) where: Base-Base interactions energy: -607.109 where: short stacking energy: -253.954 Base-Backbone interact. energy: -2.211 local terms energy: -283.078945 where: bonds (distance) C4'-P energy: -53.387 bonds (distance) P-C4' energy: -52.155 flat angles C4'-P-C4' energy: -62.587 flat angles P-C4'-P energy: -38.104 tors. eta vs tors. theta energy: -76.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -845.127536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.127536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.127536 (E_RNA) where: Base-Base interactions energy: -576.835 where: short stacking energy: -249.802 Base-Backbone interact. energy: -1.661 local terms energy: -266.632513 where: bonds (distance) C4'-P energy: -51.135 bonds (distance) P-C4' energy: -49.887 flat angles C4'-P-C4' energy: -56.432 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -74.694 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: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -822.633467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.633467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.633467 (E_RNA) where: Base-Base interactions energy: -554.714 where: short stacking energy: -249.358 Base-Backbone interact. energy: -1.897 local terms energy: -266.022457 where: bonds (distance) C4'-P energy: -43.457 bonds (distance) P-C4' energy: -54.035 flat angles C4'-P-C4' energy: -52.034 flat angles P-C4'-P energy: -39.790 tors. eta vs tors. theta energy: -76.706 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: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -760.972577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.972577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.972577 (E_RNA) where: Base-Base interactions energy: -514.585 where: short stacking energy: -225.741 Base-Backbone interact. energy: -3.555 local terms energy: -242.832716 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -47.068 flat angles C4'-P-C4' energy: -58.636 flat angles P-C4'-P energy: -32.050 tors. eta vs tors. theta energy: -63.738 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: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -688.155085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.155085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.155085 (E_RNA) where: Base-Base interactions energy: -470.919 where: short stacking energy: -211.956 Base-Backbone interact. energy: 0.232 local terms energy: -217.467456 where: bonds (distance) C4'-P energy: -51.766 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -45.090 flat angles P-C4'-P energy: -26.583 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: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -513.754601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.754601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.754601 (E_RNA) where: Base-Base interactions energy: -308.252 where: short stacking energy: -151.919 Base-Backbone interact. energy: 0.253 local terms energy: -205.754870 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -52.909 flat angles C4'-P-C4' energy: -44.356 flat angles P-C4'-P energy: -33.794 tors. eta vs tors. theta energy: -38.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -391.560430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.560430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.560430 (E_RNA) where: Base-Base interactions energy: -218.860 where: short stacking energy: -138.740 Base-Backbone interact. energy: 0.629 local terms energy: -173.330149 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -41.432 flat angles C4'-P-C4' energy: -47.811 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -15.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -496.773719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.773719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.773719 (E_RNA) where: Base-Base interactions energy: -344.771 where: short stacking energy: -132.286 Base-Backbone interact. energy: -1.790 local terms energy: -150.213012 where: bonds (distance) C4'-P energy: -32.936 bonds (distance) P-C4' energy: -42.279 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -15.796 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: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -227.064296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.064296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.064296 (E_RNA) where: Base-Base interactions energy: -85.897 where: short stacking energy: -73.727 Base-Backbone interact. energy: 0.054 local terms energy: -141.221732 where: bonds (distance) C4'-P energy: -44.073 bonds (distance) P-C4' energy: -36.830 flat angles C4'-P-C4' energy: -43.196 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: 3.665 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: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -932.326353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.326353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.326353 (E_RNA) where: Base-Base interactions energy: -649.334 where: short stacking energy: -282.796 Base-Backbone interact. energy: -1.373 local terms energy: -281.619279 where: bonds (distance) C4'-P energy: -45.221 bonds (distance) P-C4' energy: -51.909 flat angles C4'-P-C4' energy: -57.903 flat angles P-C4'-P energy: -45.330 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: 9 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -882.484667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.484667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.484667 (E_RNA) where: Base-Base interactions energy: -612.533 where: short stacking energy: -260.974 Base-Backbone interact. energy: -0.982 local terms energy: -268.970053 where: bonds (distance) C4'-P energy: -53.571 bonds (distance) P-C4' energy: -46.602 flat angles C4'-P-C4' energy: -54.798 flat angles P-C4'-P energy: -32.905 tors. eta vs tors. theta energy: -81.095 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: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -814.084198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.084198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.084198 (E_RNA) where: Base-Base interactions energy: -551.958 where: short stacking energy: -227.799 Base-Backbone interact. energy: -1.003 local terms energy: -261.123012 where: bonds (distance) C4'-P energy: -42.342 bonds (distance) P-C4' energy: -52.651 flat angles C4'-P-C4' energy: -54.179 flat angles P-C4'-P energy: -44.690 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: 4, replica: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -814.804406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.804406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.804406 (E_RNA) where: Base-Base interactions energy: -564.874 where: short stacking energy: -243.758 Base-Backbone interact. energy: -0.630 local terms energy: -249.299502 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -49.037 flat angles C4'-P-C4' energy: -49.974 flat angles P-C4'-P energy: -37.037 tors. eta vs tors. theta energy: -71.370 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: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -785.721305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.721305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.721305 (E_RNA) where: Base-Base interactions energy: -535.633 where: short stacking energy: -229.714 Base-Backbone interact. energy: -1.155 local terms energy: -248.932753 where: bonds (distance) C4'-P energy: -53.534 bonds (distance) P-C4' energy: -47.736 flat angles C4'-P-C4' energy: -49.204 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -67.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -676.494247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.494247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.494247 (E_RNA) where: Base-Base interactions energy: -454.439 where: short stacking energy: -210.654 Base-Backbone interact. energy: -0.109 local terms energy: -221.946967 where: bonds (distance) C4'-P energy: -46.513 bonds (distance) P-C4' energy: -49.895 flat angles C4'-P-C4' energy: -47.839 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -517.770920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.770920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.770920 (E_RNA) where: Base-Base interactions energy: -321.050 where: short stacking energy: -158.902 Base-Backbone interact. energy: -0.571 local terms energy: -196.149225 where: bonds (distance) C4'-P energy: -46.699 bonds (distance) P-C4' energy: -43.847 flat angles C4'-P-C4' energy: -45.053 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -33.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -516.642328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.642328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.642328 (E_RNA) where: Base-Base interactions energy: -341.060 where: short stacking energy: -148.547 Base-Backbone interact. energy: 1.174 local terms energy: -176.756715 where: bonds (distance) C4'-P energy: -38.675 bonds (distance) P-C4' energy: -36.472 flat angles C4'-P-C4' energy: -47.098 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -30.262 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: 363 Temperature: 1.300000 Total energy: -357.058649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.058649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.058649 (E_RNA) where: Base-Base interactions energy: -186.975 where: short stacking energy: -105.014 Base-Backbone interact. energy: -1.751 local terms energy: -168.332637 where: bonds (distance) C4'-P energy: -43.283 bonds (distance) P-C4' energy: -36.455 flat angles C4'-P-C4' energy: -50.487 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -14.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -235.042062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.042062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.042062 (E_RNA) where: Base-Base interactions energy: -96.206 where: short stacking energy: -84.294 Base-Backbone interact. energy: 0.260 local terms energy: -139.096230 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -46.800 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: 3.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -908.419352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.419352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.419352 (E_RNA) where: Base-Base interactions energy: -631.919 where: short stacking energy: -261.324 Base-Backbone interact. energy: -0.833 local terms energy: -275.667289 where: bonds (distance) C4'-P energy: -50.496 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -59.024 flat angles P-C4'-P energy: -38.946 tors. eta vs tors. theta energy: -79.784 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: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -937.504166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.504166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.504166 (E_RNA) where: Base-Base interactions energy: -653.375 where: short stacking energy: -279.336 Base-Backbone interact. energy: -0.083 local terms energy: -284.045834 where: bonds (distance) C4'-P energy: -53.884 bonds (distance) P-C4' energy: -52.911 flat angles C4'-P-C4' energy: -53.295 flat angles P-C4'-P energy: -38.062 tors. eta vs tors. theta energy: -85.894 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: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -834.626909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.626909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.626909 (E_RNA) where: Base-Base interactions energy: -575.970 where: short stacking energy: -263.823 Base-Backbone interact. energy: -3.221 local terms energy: -255.435917 where: bonds (distance) C4'-P energy: -43.814 bonds (distance) P-C4' energy: -49.411 flat angles C4'-P-C4' energy: -52.546 flat angles P-C4'-P energy: -35.601 tors. eta vs tors. theta energy: -74.064 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: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -824.694820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.694820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.694820 (E_RNA) where: Base-Base interactions energy: -546.697 where: short stacking energy: -229.258 Base-Backbone interact. energy: -1.487 local terms energy: -276.510026 where: bonds (distance) C4'-P energy: -50.361 bonds (distance) P-C4' energy: -55.984 flat angles C4'-P-C4' energy: -64.867 flat angles P-C4'-P energy: -31.295 tors. eta vs tors. theta energy: -74.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -758.629631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.629631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.629631 (E_RNA) where: Base-Base interactions energy: -504.608 where: short stacking energy: -227.266 Base-Backbone interact. energy: -0.680 local terms energy: -253.341802 where: bonds (distance) C4'-P energy: -53.722 bonds (distance) P-C4' energy: -54.962 flat angles C4'-P-C4' energy: -54.601 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -63.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -673.442602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.442602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.442602 (E_RNA) where: Base-Base interactions energy: -454.320 where: short stacking energy: -199.624 Base-Backbone interact. energy: -0.311 local terms energy: -218.812262 where: bonds (distance) C4'-P energy: -45.511 bonds (distance) P-C4' energy: -51.132 flat angles C4'-P-C4' energy: -45.167 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -54.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -544.677599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.677599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.677599 (E_RNA) where: Base-Base interactions energy: -360.047 where: short stacking energy: -164.950 Base-Backbone interact. energy: 0.094 local terms energy: -184.724160 where: bonds (distance) C4'-P energy: -49.330 bonds (distance) P-C4' energy: -38.330 flat angles C4'-P-C4' energy: -45.110 flat angles P-C4'-P energy: -32.021 tors. eta vs tors. theta energy: -19.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -513.107273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.107273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.107273 (E_RNA) where: Base-Base interactions energy: -313.622 where: short stacking energy: -155.037 Base-Backbone interact. energy: -1.694 local terms energy: -197.791241 where: bonds (distance) C4'-P energy: -42.740 bonds (distance) P-C4' energy: -48.963 flat angles C4'-P-C4' energy: -48.789 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -27.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -376.019586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.019586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.019586 (E_RNA) where: Base-Base interactions energy: -191.307 where: short stacking energy: -96.690 Base-Backbone interact. energy: -1.239 local terms energy: -183.473428 where: bonds (distance) C4'-P energy: -46.592 bonds (distance) P-C4' energy: -44.811 flat angles C4'-P-C4' energy: -45.893 flat angles P-C4'-P energy: -41.397 tors. eta vs tors. theta energy: -4.780 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: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -246.907620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.907620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.907620 (E_RNA) where: Base-Base interactions energy: -101.779 where: short stacking energy: -94.841 Base-Backbone interact. energy: 1.177 local terms energy: -146.306431 where: bonds (distance) C4'-P energy: -42.169 bonds (distance) P-C4' energy: -42.426 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -4.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -910.354494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.354494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.354494 (E_RNA) where: Base-Base interactions energy: -632.987 where: short stacking energy: -278.831 Base-Backbone interact. energy: -1.824 local terms energy: -275.543300 where: bonds (distance) C4'-P energy: -42.949 bonds (distance) P-C4' energy: -53.216 flat angles C4'-P-C4' energy: -54.945 flat angles P-C4'-P energy: -40.623 tors. eta vs tors. theta energy: -83.809 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: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -917.630184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.630184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.630184 (E_RNA) where: Base-Base interactions energy: -636.756 where: short stacking energy: -278.549 Base-Backbone interact. energy: -0.334 local terms energy: -280.539998 where: bonds (distance) C4'-P energy: -47.400 bonds (distance) P-C4' energy: -50.583 flat angles C4'-P-C4' energy: -59.010 flat angles P-C4'-P energy: -36.895 tors. eta vs tors. theta energy: -86.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -854.404330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.404330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.404330 (E_RNA) where: Base-Base interactions energy: -588.862 where: short stacking energy: -254.690 Base-Backbone interact. energy: -1.510 local terms energy: -264.031635 where: bonds (distance) C4'-P energy: -49.722 bonds (distance) P-C4' energy: -51.455 flat angles C4'-P-C4' energy: -51.015 flat angles P-C4'-P energy: -37.546 tors. eta vs tors. theta energy: -74.293 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: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -839.824827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.824827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.824827 (E_RNA) where: Base-Base interactions energy: -571.149 where: short stacking energy: -253.050 Base-Backbone interact. energy: -1.518 local terms energy: -267.158167 where: bonds (distance) C4'-P energy: -41.035 bonds (distance) P-C4' energy: -54.850 flat angles C4'-P-C4' energy: -55.932 flat angles P-C4'-P energy: -40.007 tors. eta vs tors. theta energy: -75.335 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: 1 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -779.771480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.771480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.771480 (E_RNA) where: Base-Base interactions energy: -540.899 where: short stacking energy: -239.777 Base-Backbone interact. energy: -0.533 local terms energy: -238.339919 where: bonds (distance) C4'-P energy: -47.416 bonds (distance) P-C4' energy: -46.935 flat angles C4'-P-C4' energy: -49.568 flat angles P-C4'-P energy: -30.791 tors. eta vs tors. theta energy: -63.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -694.662703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.662703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.662703 (E_RNA) where: Base-Base interactions energy: -471.055 where: short stacking energy: -198.432 Base-Backbone interact. energy: -0.025 local terms energy: -223.582730 where: bonds (distance) C4'-P energy: -47.461 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -56.836 flat angles P-C4'-P energy: -34.550 tors. eta vs tors. theta energy: -55.882 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: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -559.151153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.151153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.151153 (E_RNA) where: Base-Base interactions energy: -385.474 where: short stacking energy: -172.672 Base-Backbone interact. energy: 4.556 local terms energy: -178.232723 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -45.503 flat angles C4'-P-C4' energy: -44.826 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -32.958 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: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -484.303505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.303505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.303505 (E_RNA) where: Base-Base interactions energy: -304.722 where: short stacking energy: -128.162 Base-Backbone interact. energy: 0.099 local terms energy: -179.680531 where: bonds (distance) C4'-P energy: -37.249 bonds (distance) P-C4' energy: -49.267 flat angles C4'-P-C4' energy: -41.649 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -22.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -414.294387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.294387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.294387 (E_RNA) where: Base-Base interactions energy: -247.721 where: short stacking energy: -120.990 Base-Backbone interact. energy: -0.442 local terms energy: -166.131326 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -49.328 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -16.686 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: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -220.317000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.317000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.317000 (E_RNA) where: Base-Base interactions energy: -78.482 where: short stacking energy: -69.107 Base-Backbone interact. energy: 0.317 local terms energy: -142.151830 where: bonds (distance) C4'-P energy: -45.390 bonds (distance) P-C4' energy: -55.159 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: 4.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -929.045370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.045370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.045370 (E_RNA) where: Base-Base interactions energy: -652.208 where: short stacking energy: -295.054 Base-Backbone interact. energy: -0.604 local terms energy: -276.233558 where: bonds (distance) C4'-P energy: -41.887 bonds (distance) P-C4' energy: -47.635 flat angles C4'-P-C4' energy: -55.844 flat angles P-C4'-P energy: -42.966 tors. eta vs tors. theta energy: -87.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -892.860701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.860701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.860701 (E_RNA) where: Base-Base interactions energy: -601.963 where: short stacking energy: -267.363 Base-Backbone interact. energy: -0.607 local terms energy: -290.290333 where: bonds (distance) C4'-P energy: -56.276 bonds (distance) P-C4' energy: -54.781 flat angles C4'-P-C4' energy: -61.206 flat angles P-C4'-P energy: -35.437 tors. eta vs tors. theta energy: -82.590 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: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -835.946116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.946116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.946116 (E_RNA) where: Base-Base interactions energy: -581.966 where: short stacking energy: -241.412 Base-Backbone interact. energy: 2.239 local terms energy: -256.219321 where: bonds (distance) C4'-P energy: -48.085 bonds (distance) P-C4' energy: -50.019 flat angles C4'-P-C4' energy: -55.314 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -67.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -829.263250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.263250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.263250 (E_RNA) where: Base-Base interactions energy: -574.160 where: short stacking energy: -245.226 Base-Backbone interact. energy: 3.130 local terms energy: -258.234105 where: bonds (distance) C4'-P energy: -51.063 bonds (distance) P-C4' energy: -49.097 flat angles C4'-P-C4' energy: -59.007 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -71.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -799.818723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.818723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.818723 (E_RNA) where: Base-Base interactions energy: -534.521 where: short stacking energy: -240.083 Base-Backbone interact. energy: -1.422 local terms energy: -263.875969 where: bonds (distance) C4'-P energy: -45.303 bonds (distance) P-C4' energy: -56.294 flat angles C4'-P-C4' energy: -53.612 flat angles P-C4'-P energy: -37.577 tors. eta vs tors. theta energy: -71.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -666.806747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.806747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.806747 (E_RNA) where: Base-Base interactions energy: -448.430 where: short stacking energy: -205.403 Base-Backbone interact. energy: -1.084 local terms energy: -217.292915 where: bonds (distance) C4'-P energy: -46.700 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -51.140 flat angles P-C4'-P energy: -34.111 tors. eta vs tors. theta energy: -43.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -618.702076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.702076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.702076 (E_RNA) where: Base-Base interactions energy: -418.252 where: short stacking energy: -172.419 Base-Backbone interact. energy: -1.573 local terms energy: -198.877824 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -46.151 flat angles C4'-P-C4' energy: -51.078 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -536.617999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.617999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.617999 (E_RNA) where: Base-Base interactions energy: -335.498 where: short stacking energy: -150.912 Base-Backbone interact. energy: -1.252 local terms energy: -199.867618 where: bonds (distance) C4'-P energy: -35.495 bonds (distance) P-C4' energy: -51.627 flat angles C4'-P-C4' energy: -48.152 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -35.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -395.913106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.913106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.913106 (E_RNA) where: Base-Base interactions energy: -218.294 where: short stacking energy: -104.706 Base-Backbone interact. energy: -1.972 local terms energy: -175.647103 where: bonds (distance) C4'-P energy: -39.738 bonds (distance) P-C4' energy: -47.100 flat angles C4'-P-C4' energy: -42.324 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -22.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -226.444141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.444141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.444141 (E_RNA) where: Base-Base interactions energy: -86.621 where: short stacking energy: -68.207 Base-Backbone interact. energy: 0.880 local terms energy: -140.702645 where: bonds (distance) C4'-P energy: -34.107 bonds (distance) P-C4' energy: -53.776 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: 10.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -940.676730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.676730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.676730 (E_RNA) where: Base-Base interactions energy: -652.097 where: short stacking energy: -291.952 Base-Backbone interact. energy: -0.019 local terms energy: -288.560670 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -58.335 flat angles C4'-P-C4' energy: -57.886 flat angles P-C4'-P energy: -37.711 tors. eta vs tors. theta energy: -91.898 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: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -882.979617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.979617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.979617 (E_RNA) where: Base-Base interactions energy: -613.353 where: short stacking energy: -255.511 Base-Backbone interact. energy: -1.163 local terms energy: -268.464039 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -47.819 flat angles C4'-P-C4' energy: -60.176 flat angles P-C4'-P energy: -43.229 tors. eta vs tors. theta energy: -76.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -848.234788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.234788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.234788 (E_RNA) where: Base-Base interactions energy: -584.541 where: short stacking energy: -260.522 Base-Backbone interact. energy: -2.209 local terms energy: -261.484579 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -47.639 flat angles C4'-P-C4' energy: -56.684 flat angles P-C4'-P energy: -42.354 tors. eta vs tors. theta energy: -74.388 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: 367 Temperature: 1.050000 Total energy: -822.116325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.116325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.116325 (E_RNA) where: Base-Base interactions energy: -578.360 where: short stacking energy: -261.326 Base-Backbone interact. energy: 0.221 local terms energy: -243.977237 where: bonds (distance) C4'-P energy: -37.698 bonds (distance) P-C4' energy: -47.535 flat angles C4'-P-C4' energy: -58.975 flat angles P-C4'-P energy: -31.966 tors. eta vs tors. theta energy: -67.804 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: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -777.662435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.662435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.662435 (E_RNA) where: Base-Base interactions energy: -529.906 where: short stacking energy: -233.198 Base-Backbone interact. energy: 1.066 local terms energy: -248.822066 where: bonds (distance) C4'-P energy: -44.654 bonds (distance) P-C4' energy: -49.016 flat angles C4'-P-C4' energy: -52.206 flat angles P-C4'-P energy: -38.790 tors. eta vs tors. theta energy: -64.156 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: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -705.075947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.075947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.075947 (E_RNA) where: Base-Base interactions energy: -482.581 where: short stacking energy: -215.393 Base-Backbone interact. energy: -0.382 local terms energy: -222.113142 where: bonds (distance) C4'-P energy: -35.437 bonds (distance) P-C4' energy: -44.590 flat angles C4'-P-C4' energy: -50.597 flat angles P-C4'-P energy: -30.561 tors. eta vs tors. theta energy: -60.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -601.428166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.428166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.428166 (E_RNA) where: Base-Base interactions energy: -386.734 where: short stacking energy: -171.441 Base-Backbone interact. energy: -1.821 local terms energy: -212.873805 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -51.885 flat angles P-C4'-P energy: -35.783 tors. eta vs tors. theta energy: -42.393 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: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -497.172762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.172762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.172762 (E_RNA) where: Base-Base interactions energy: -315.553 where: short stacking energy: -152.243 Base-Backbone interact. energy: -1.596 local terms energy: -180.023944 where: bonds (distance) C4'-P energy: -36.966 bonds (distance) P-C4' energy: -40.499 flat angles C4'-P-C4' energy: -36.978 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -39.969 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: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -378.767902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.767902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.767902 (E_RNA) where: Base-Base interactions energy: -229.622 where: short stacking energy: -121.722 Base-Backbone interact. energy: -1.852 local terms energy: -147.293868 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -55.207 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -14.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -236.244166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.244166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.244166 (E_RNA) where: Base-Base interactions energy: -78.694 where: short stacking energy: -68.363 Base-Backbone interact. energy: 0.888 local terms energy: -158.438293 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -37.649 flat angles P-C4'-P energy: -31.651 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: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -936.046468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.046468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.046468 (E_RNA) where: Base-Base interactions energy: -655.656 where: short stacking energy: -286.177 Base-Backbone interact. energy: -0.345 local terms energy: -280.045664 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -55.444 flat angles C4'-P-C4' energy: -61.067 flat angles P-C4'-P energy: -41.056 tors. eta vs tors. theta energy: -83.024 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: 2, replica: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -882.753307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.753307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.753307 (E_RNA) where: Base-Base interactions energy: -617.817 where: short stacking energy: -257.904 Base-Backbone interact. energy: -0.778 local terms energy: -264.158868 where: bonds (distance) C4'-P energy: -49.958 bonds (distance) P-C4' energy: -57.874 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -38.357 tors. eta vs tors. theta energy: -76.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -861.508666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.508666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.508666 (E_RNA) where: Base-Base interactions energy: -596.644 where: short stacking energy: -261.502 Base-Backbone interact. energy: -0.399 local terms energy: -264.465709 where: bonds (distance) C4'-P energy: -48.535 bonds (distance) P-C4' energy: -52.479 flat angles C4'-P-C4' energy: -53.245 flat angles P-C4'-P energy: -40.758 tors. eta vs tors. theta energy: -69.449 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: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -809.560214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.560214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.560214 (E_RNA) where: Base-Base interactions energy: -541.587 where: short stacking energy: -238.124 Base-Backbone interact. energy: 2.931 local terms energy: -270.904173 where: bonds (distance) C4'-P energy: -49.840 bonds (distance) P-C4' energy: -52.720 flat angles C4'-P-C4' energy: -58.735 flat angles P-C4'-P energy: -37.816 tors. eta vs tors. theta energy: -71.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -784.251577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.251577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.251577 (E_RNA) where: Base-Base interactions energy: -556.729 where: short stacking energy: -232.509 Base-Backbone interact. energy: -0.444 local terms energy: -227.078617 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -42.800 flat angles C4'-P-C4' energy: -51.069 flat angles P-C4'-P energy: -36.171 tors. eta vs tors. theta energy: -58.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -642.543114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.543114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.543114 (E_RNA) where: Base-Base interactions energy: -434.786 where: short stacking energy: -192.919 Base-Backbone interact. energy: -1.547 local terms energy: -206.210772 where: bonds (distance) C4'-P energy: -33.876 bonds (distance) P-C4' energy: -42.917 flat angles C4'-P-C4' energy: -47.603 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -585.724952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.724952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.724952 (E_RNA) where: Base-Base interactions energy: -397.648 where: short stacking energy: -171.166 Base-Backbone interact. energy: -0.785 local terms energy: -187.291283 where: bonds (distance) C4'-P energy: -35.080 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -45.778 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -33.870 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: 368 Temperature: 1.250000 Total energy: -491.591623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.591623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.591623 (E_RNA) where: Base-Base interactions energy: -291.924 where: short stacking energy: -149.323 Base-Backbone interact. energy: -0.682 local terms energy: -198.985189 where: bonds (distance) C4'-P energy: -38.753 bonds (distance) P-C4' energy: -54.041 flat angles C4'-P-C4' energy: -44.439 flat angles P-C4'-P energy: -32.424 tors. eta vs tors. theta energy: -29.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -358.289466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.289466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.289466 (E_RNA) where: Base-Base interactions energy: -185.940 where: short stacking energy: -117.176 Base-Backbone interact. energy: -2.139 local terms energy: -170.209723 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -46.366 flat angles C4'-P-C4' energy: -41.891 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -20.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -217.716464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.716464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.716464 (E_RNA) where: Base-Base interactions energy: -96.885 where: short stacking energy: -74.185 Base-Backbone interact. energy: 0.878 local terms energy: -121.709226 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: 6.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -934.688271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.688271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.688271 (E_RNA) where: Base-Base interactions energy: -651.629 where: short stacking energy: -276.544 Base-Backbone interact. energy: -1.295 local terms energy: -281.764076 where: bonds (distance) C4'-P energy: -47.825 bonds (distance) P-C4' energy: -51.849 flat angles C4'-P-C4' energy: -59.796 flat angles P-C4'-P energy: -38.992 tors. eta vs tors. theta energy: -83.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -890.709959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.709959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.709959 (E_RNA) where: Base-Base interactions energy: -619.174 where: short stacking energy: -263.242 Base-Backbone interact. energy: -1.735 local terms energy: -269.801500 where: bonds (distance) C4'-P energy: -49.014 bonds (distance) P-C4' energy: -39.323 flat angles C4'-P-C4' energy: -55.205 flat angles P-C4'-P energy: -46.334 tors. eta vs tors. theta energy: -79.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -859.843461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.843461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.843461 (E_RNA) where: Base-Base interactions energy: -592.593 where: short stacking energy: -246.026 Base-Backbone interact. energy: -2.876 local terms energy: -264.373618 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -60.365 flat angles P-C4'-P energy: -42.924 tors. eta vs tors. theta energy: -73.207 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: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -796.797995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.797995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.797995 (E_RNA) where: Base-Base interactions energy: -548.242 where: short stacking energy: -223.984 Base-Backbone interact. energy: -0.114 local terms energy: -248.442016 where: bonds (distance) C4'-P energy: -49.585 bonds (distance) P-C4' energy: -53.537 flat angles C4'-P-C4' energy: -47.093 flat angles P-C4'-P energy: -34.430 tors. eta vs tors. theta energy: -63.797 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: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -755.573189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.573189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.573189 (E_RNA) where: Base-Base interactions energy: -504.839 where: short stacking energy: -224.436 Base-Backbone interact. energy: -0.723 local terms energy: -250.011367 where: bonds (distance) C4'-P energy: -45.812 bonds (distance) P-C4' energy: -55.467 flat angles C4'-P-C4' energy: -47.674 flat angles P-C4'-P energy: -36.043 tors. eta vs tors. theta energy: -65.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -656.730722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.730722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.730722 (E_RNA) where: Base-Base interactions energy: -444.201 where: short stacking energy: -205.898 Base-Backbone interact. energy: -1.008 local terms energy: -211.520862 where: bonds (distance) C4'-P energy: -33.376 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -58.820 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -625.299668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.299668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.299668 (E_RNA) where: Base-Base interactions energy: -406.652 where: short stacking energy: -190.631 Base-Backbone interact. energy: -0.696 local terms energy: -217.951475 where: bonds (distance) C4'-P energy: -50.389 bonds (distance) P-C4' energy: -38.868 flat angles C4'-P-C4' energy: -45.303 flat angles P-C4'-P energy: -39.915 tors. eta vs tors. theta energy: -43.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -514.560864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.560864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.560864 (E_RNA) where: Base-Base interactions energy: -324.546 where: short stacking energy: -158.431 Base-Backbone interact. energy: -0.651 local terms energy: -189.364380 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -51.537 flat angles C4'-P-C4' energy: -49.216 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -28.035 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: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -371.807278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.807278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.807278 (E_RNA) where: Base-Base interactions energy: -217.479 where: short stacking energy: -108.349 Base-Backbone interact. energy: -1.907 local terms energy: -152.421358 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -50.691 flat angles C4'-P-C4' energy: -45.725 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -2.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -232.386560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.386560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.386560 (E_RNA) where: Base-Base interactions energy: -71.134 where: short stacking energy: -55.536 Base-Backbone interact. energy: -1.691 local terms energy: -159.562062 where: bonds (distance) C4'-P energy: -52.702 bonds (distance) P-C4' energy: -47.193 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -33.454 tors. eta vs tors. theta energy: 7.525 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: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -943.661208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.661208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.661208 (E_RNA) where: Base-Base interactions energy: -664.865 where: short stacking energy: -298.863 Base-Backbone interact. energy: -1.053 local terms energy: -277.743447 where: bonds (distance) C4'-P energy: -48.064 bonds (distance) P-C4' energy: -48.778 flat angles C4'-P-C4' energy: -48.492 flat angles P-C4'-P energy: -42.122 tors. eta vs tors. theta energy: -90.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -892.334435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.334435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.334435 (E_RNA) where: Base-Base interactions energy: -629.194 where: short stacking energy: -271.777 Base-Backbone interact. energy: 1.116 local terms energy: -264.256365 where: bonds (distance) C4'-P energy: -50.749 bonds (distance) P-C4' energy: -42.066 flat angles C4'-P-C4' energy: -55.269 flat angles P-C4'-P energy: -34.636 tors. eta vs tors. theta energy: -81.536 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: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -863.824181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.824181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.824181 (E_RNA) where: Base-Base interactions energy: -596.692 where: short stacking energy: -265.162 Base-Backbone interact. energy: -2.737 local terms energy: -264.394953 where: bonds (distance) C4'-P energy: -47.481 bonds (distance) P-C4' energy: -48.464 flat angles C4'-P-C4' energy: -56.779 flat angles P-C4'-P energy: -36.203 tors. eta vs tors. theta energy: -75.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -822.369802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.369802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.369802 (E_RNA) where: Base-Base interactions energy: -562.722 where: short stacking energy: -239.002 Base-Backbone interact. energy: -1.553 local terms energy: -258.094959 where: bonds (distance) C4'-P energy: -49.269 bonds (distance) P-C4' energy: -47.097 flat angles C4'-P-C4' energy: -48.752 flat angles P-C4'-P energy: -44.953 tors. eta vs tors. theta energy: -68.024 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: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -766.126294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.126294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.126294 (E_RNA) where: Base-Base interactions energy: -512.786 where: short stacking energy: -222.429 Base-Backbone interact. energy: -2.133 local terms energy: -251.208011 where: bonds (distance) C4'-P energy: -50.262 bonds (distance) P-C4' energy: -45.312 flat angles C4'-P-C4' energy: -56.960 flat angles P-C4'-P energy: -37.980 tors. eta vs tors. theta energy: -60.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -643.291792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.291792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.291792 (E_RNA) where: Base-Base interactions energy: -445.185 where: short stacking energy: -181.838 Base-Backbone interact. energy: -2.957 local terms energy: -195.149858 where: bonds (distance) C4'-P energy: -40.279 bonds (distance) P-C4' energy: -46.984 flat angles C4'-P-C4' energy: -51.232 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -35.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -609.199503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.199503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.199503 (E_RNA) where: Base-Base interactions energy: -402.449 where: short stacking energy: -190.775 Base-Backbone interact. energy: -0.421 local terms energy: -206.329266 where: bonds (distance) C4'-P energy: -40.649 bonds (distance) P-C4' energy: -49.225 flat angles C4'-P-C4' energy: -57.460 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -42.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -504.972478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.972478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.972478 (E_RNA) where: Base-Base interactions energy: -320.544 where: short stacking energy: -160.461 Base-Backbone interact. energy: -2.809 local terms energy: -181.619402 where: bonds (distance) C4'-P energy: -39.029 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -37.861 flat angles P-C4'-P energy: -32.615 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -415.226647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.226647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.226647 (E_RNA) where: Base-Base interactions energy: -233.929 where: short stacking energy: -110.985 Base-Backbone interact. energy: -1.139 local terms energy: -180.158733 where: bonds (distance) C4'-P energy: -39.741 bonds (distance) P-C4' energy: -47.258 flat angles C4'-P-C4' energy: -46.460 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -19.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -256.201597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.201597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.201597 (E_RNA) where: Base-Base interactions energy: -98.446 where: short stacking energy: -72.409 Base-Backbone interact. energy: -0.828 local terms energy: -156.927946 where: bonds (distance) C4'-P energy: -46.748 bonds (distance) P-C4' energy: -40.712 flat angles C4'-P-C4' energy: -37.046 flat angles P-C4'-P energy: -25.308 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: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -946.476411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.476411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.476411 (E_RNA) where: Base-Base interactions energy: -661.391 where: short stacking energy: -285.599 Base-Backbone interact. energy: -0.611 local terms energy: -284.474277 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -51.103 flat angles C4'-P-C4' energy: -55.713 flat angles P-C4'-P energy: -44.084 tors. eta vs tors. theta energy: -91.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -888.709104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.709104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.709104 (E_RNA) where: Base-Base interactions energy: -617.217 where: short stacking energy: -264.880 Base-Backbone interact. energy: -1.388 local terms energy: -270.104059 where: bonds (distance) C4'-P energy: -46.975 bonds (distance) P-C4' energy: -40.101 flat angles C4'-P-C4' energy: -62.745 flat angles P-C4'-P energy: -45.201 tors. eta vs tors. theta energy: -75.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -874.688363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.688363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.688363 (E_RNA) where: Base-Base interactions energy: -592.805 where: short stacking energy: -277.109 Base-Backbone interact. energy: -1.978 local terms energy: -279.905381 where: bonds (distance) C4'-P energy: -50.818 bonds (distance) P-C4' energy: -53.793 flat angles C4'-P-C4' energy: -53.897 flat angles P-C4'-P energy: -37.901 tors. eta vs tors. theta energy: -83.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -847.189319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.189319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.189319 (E_RNA) where: Base-Base interactions energy: -580.735 where: short stacking energy: -250.334 Base-Backbone interact. energy: -1.065 local terms energy: -265.388626 where: bonds (distance) C4'-P energy: -42.138 bonds (distance) P-C4' energy: -55.536 flat angles C4'-P-C4' energy: -53.792 flat angles P-C4'-P energy: -42.098 tors. eta vs tors. theta energy: -71.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -766.770206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.770206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.770206 (E_RNA) where: Base-Base interactions energy: -522.448 where: short stacking energy: -218.279 Base-Backbone interact. energy: 0.466 local terms energy: -244.788173 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -56.557 flat angles C4'-P-C4' energy: -55.869 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -63.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -677.553389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.553389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.553389 (E_RNA) where: Base-Base interactions energy: -452.067 where: short stacking energy: -197.547 Base-Backbone interact. energy: -1.395 local terms energy: -224.091738 where: bonds (distance) C4'-P energy: -45.786 bonds (distance) P-C4' energy: -54.009 flat angles C4'-P-C4' energy: -48.053 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -50.520 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: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -591.651623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.651623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.651623 (E_RNA) where: Base-Base interactions energy: -390.229 where: short stacking energy: -173.604 Base-Backbone interact. energy: -0.296 local terms energy: -201.126161 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -47.442 flat angles C4'-P-C4' energy: -48.672 flat angles P-C4'-P energy: -35.600 tors. eta vs tors. theta energy: -27.714 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: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -453.609463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.609463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.609463 (E_RNA) where: Base-Base interactions energy: -284.627 where: short stacking energy: -135.412 Base-Backbone interact. energy: -0.604 local terms energy: -168.378747 where: bonds (distance) C4'-P energy: -43.644 bonds (distance) P-C4' energy: -40.770 flat angles C4'-P-C4' energy: -38.008 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -27.587 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: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -492.107580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.107580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.107580 (E_RNA) where: Base-Base interactions energy: -308.216 where: short stacking energy: -137.461 Base-Backbone interact. energy: 0.257 local terms energy: -184.149023 where: bonds (distance) C4'-P energy: -35.849 bonds (distance) P-C4' energy: -39.470 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -33.049 tors. eta vs tors. theta energy: -29.305 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: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -253.091986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.091986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.091986 (E_RNA) where: Base-Base interactions energy: -108.003 where: short stacking energy: -80.488 Base-Backbone interact. energy: -1.216 local terms energy: -143.873159 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -50.975 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -2.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -948.981657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.981657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.981657 (E_RNA) where: Base-Base interactions energy: -660.341 where: short stacking energy: -292.234 Base-Backbone interact. energy: -1.047 local terms energy: -287.593032 where: bonds (distance) C4'-P energy: -42.849 bonds (distance) P-C4' energy: -51.304 flat angles C4'-P-C4' energy: -61.644 flat angles P-C4'-P energy: -45.068 tors. eta vs tors. theta energy: -86.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -879.594006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.594006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.594006 (E_RNA) where: Base-Base interactions energy: -601.302 where: short stacking energy: -253.612 Base-Backbone interact. energy: -0.147 local terms energy: -278.144807 where: bonds (distance) C4'-P energy: -51.942 bonds (distance) P-C4' energy: -47.587 flat angles C4'-P-C4' energy: -55.703 flat angles P-C4'-P energy: -47.994 tors. eta vs tors. theta energy: -74.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -874.351912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.351912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.351912 (E_RNA) where: Base-Base interactions energy: -603.177 where: short stacking energy: -243.930 Base-Backbone interact. energy: -1.141 local terms energy: -270.033822 where: bonds (distance) C4'-P energy: -53.816 bonds (distance) P-C4' energy: -48.599 flat angles C4'-P-C4' energy: -55.073 flat angles P-C4'-P energy: -37.795 tors. eta vs tors. theta energy: -74.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -836.968465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.968465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.968465 (E_RNA) where: Base-Base interactions energy: -571.373 where: short stacking energy: -272.446 Base-Backbone interact. energy: -1.375 local terms energy: -264.220187 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -53.429 flat angles C4'-P-C4' energy: -56.335 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -79.778 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: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -754.959566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.959566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.959566 (E_RNA) where: Base-Base interactions energy: -523.983 where: short stacking energy: -224.581 Base-Backbone interact. energy: -2.723 local terms energy: -228.253902 where: bonds (distance) C4'-P energy: -48.264 bonds (distance) P-C4' energy: -49.951 flat angles C4'-P-C4' energy: -45.838 flat angles P-C4'-P energy: -29.779 tors. eta vs tors. theta energy: -54.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -676.845133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.845133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.845133 (E_RNA) where: Base-Base interactions energy: -453.517 where: short stacking energy: -194.951 Base-Backbone interact. energy: -0.820 local terms energy: -222.508123 where: bonds (distance) C4'-P energy: -44.405 bonds (distance) P-C4' energy: -39.691 flat angles C4'-P-C4' energy: -52.160 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -56.184 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: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -563.452409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.452409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.452409 (E_RNA) where: Base-Base interactions energy: -366.496 where: short stacking energy: -167.394 Base-Backbone interact. energy: -0.534 local terms energy: -196.422927 where: bonds (distance) C4'-P energy: -43.830 bonds (distance) P-C4' energy: -43.350 flat angles C4'-P-C4' energy: -42.515 flat angles P-C4'-P energy: -29.763 tors. eta vs tors. theta energy: -36.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -457.322782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.322782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.322782 (E_RNA) where: Base-Base interactions energy: -259.685 where: short stacking energy: -124.731 Base-Backbone interact. energy: -0.572 local terms energy: -197.065478 where: bonds (distance) C4'-P energy: -39.911 bonds (distance) P-C4' energy: -52.322 flat angles C4'-P-C4' energy: -53.008 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -20.137 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: 372 Temperature: 1.300000 Total energy: -516.419778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.419778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.419778 (E_RNA) where: Base-Base interactions energy: -314.691 where: short stacking energy: -155.968 Base-Backbone interact. energy: 2.174 local terms energy: -203.902927 where: bonds (distance) C4'-P energy: -47.251 bonds (distance) P-C4' energy: -49.059 flat angles C4'-P-C4' energy: -38.592 flat angles P-C4'-P energy: -31.964 tors. eta vs tors. theta energy: -37.037 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: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -225.663505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.663505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.663505 (E_RNA) where: Base-Base interactions energy: -84.162 where: short stacking energy: -63.095 Base-Backbone interact. energy: 0.442 local terms energy: -141.943778 where: bonds (distance) C4'-P energy: -36.694 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -25.022 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: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -964.898615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.898615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.898615 (E_RNA) where: Base-Base interactions energy: -666.353 where: short stacking energy: -291.654 Base-Backbone interact. energy: -0.085 local terms energy: -298.460115 where: bonds (distance) C4'-P energy: -51.944 bonds (distance) P-C4' energy: -48.895 flat angles C4'-P-C4' energy: -58.512 flat angles P-C4'-P energy: -48.634 tors. eta vs tors. theta energy: -90.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -899.974165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.974165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.974165 (E_RNA) where: Base-Base interactions energy: -618.900 where: short stacking energy: -271.956 Base-Backbone interact. energy: -1.410 local terms energy: -279.663810 where: bonds (distance) C4'-P energy: -52.907 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -60.201 flat angles P-C4'-P energy: -40.294 tors. eta vs tors. theta energy: -81.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -849.656421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.656421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.656421 (E_RNA) where: Base-Base interactions energy: -587.717 where: short stacking energy: -247.360 Base-Backbone interact. energy: -1.578 local terms energy: -260.361296 where: bonds (distance) C4'-P energy: -47.870 bonds (distance) P-C4' energy: -48.553 flat angles C4'-P-C4' energy: -52.274 flat angles P-C4'-P energy: -44.071 tors. eta vs tors. theta energy: -67.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -828.101657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.101657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.101657 (E_RNA) where: Base-Base interactions energy: -569.454 where: short stacking energy: -252.233 Base-Backbone interact. energy: -2.492 local terms energy: -256.156293 where: bonds (distance) C4'-P energy: -43.576 bonds (distance) P-C4' energy: -50.776 flat angles C4'-P-C4' energy: -49.744 flat angles P-C4'-P energy: -31.032 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: 5, replica: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -769.046535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.046535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.046535 (E_RNA) where: Base-Base interactions energy: -535.506 where: short stacking energy: -225.168 Base-Backbone interact. energy: -0.065 local terms energy: -233.475634 where: bonds (distance) C4'-P energy: -45.701 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -51.894 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -60.463 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: 373 Temperature: 1.150000 Total energy: -713.176366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.176366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.176366 (E_RNA) where: Base-Base interactions energy: -500.771 where: short stacking energy: -216.771 Base-Backbone interact. energy: -0.424 local terms energy: -211.981275 where: bonds (distance) C4'-P energy: -54.142 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -45.976 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -53.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -606.676288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.676288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.676288 (E_RNA) where: Base-Base interactions energy: -398.811 where: short stacking energy: -194.124 Base-Backbone interact. energy: -1.575 local terms energy: -206.290616 where: bonds (distance) C4'-P energy: -34.697 bonds (distance) P-C4' energy: -51.182 flat angles C4'-P-C4' energy: -50.497 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -521.943297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.943297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.943297 (E_RNA) where: Base-Base interactions energy: -347.206 where: short stacking energy: -156.251 Base-Backbone interact. energy: 1.891 local terms energy: -176.628577 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -46.452 flat angles C4'-P-C4' energy: -38.594 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -34.679 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: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -415.275129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.275129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.275129 (E_RNA) where: Base-Base interactions energy: -261.431 where: short stacking energy: -134.601 Base-Backbone interact. energy: -0.380 local terms energy: -153.464867 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -35.058 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -17.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -252.901238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.901238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.901238 (E_RNA) where: Base-Base interactions energy: -94.288 where: short stacking energy: -79.914 Base-Backbone interact. energy: -0.638 local terms energy: -157.974659 where: bonds (distance) C4'-P energy: -38.053 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -37.655 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -7.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -954.633563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.633563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.633563 (E_RNA) where: Base-Base interactions energy: -654.702 where: short stacking energy: -282.981 Base-Backbone interact. energy: -1.432 local terms energy: -298.500190 where: bonds (distance) C4'-P energy: -55.030 bonds (distance) P-C4' energy: -55.285 flat angles C4'-P-C4' energy: -58.771 flat angles P-C4'-P energy: -43.735 tors. eta vs tors. theta energy: -85.678 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: 2, replica: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -892.949695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.949695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.949695 (E_RNA) where: Base-Base interactions energy: -610.799 where: short stacking energy: -273.657 Base-Backbone interact. energy: -0.927 local terms energy: -281.223248 where: bonds (distance) C4'-P energy: -49.928 bonds (distance) P-C4' energy: -52.679 flat angles C4'-P-C4' energy: -58.036 flat angles P-C4'-P energy: -40.728 tors. eta vs tors. theta energy: -79.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -853.750348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.750348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.750348 (E_RNA) where: Base-Base interactions energy: -593.195 where: short stacking energy: -245.598 Base-Backbone interact. energy: -0.594 local terms energy: -259.961125 where: bonds (distance) C4'-P energy: -50.183 bonds (distance) P-C4' energy: -49.511 flat angles C4'-P-C4' energy: -57.384 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -74.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -837.367502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.367502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.367502 (E_RNA) where: Base-Base interactions energy: -573.438 where: short stacking energy: -262.166 Base-Backbone interact. energy: -1.237 local terms energy: -262.693165 where: bonds (distance) C4'-P energy: -48.284 bonds (distance) P-C4' energy: -49.054 flat angles C4'-P-C4' energy: -51.797 flat angles P-C4'-P energy: -42.462 tors. eta vs tors. theta energy: -71.096 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: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -745.076091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.076091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.076091 (E_RNA) where: Base-Base interactions energy: -506.771 where: short stacking energy: -220.851 Base-Backbone interact. energy: 1.490 local terms energy: -239.794692 where: bonds (distance) C4'-P energy: -36.236 bonds (distance) P-C4' energy: -52.301 flat angles C4'-P-C4' energy: -57.745 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -60.306 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: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -702.953399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.953399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.953399 (E_RNA) where: Base-Base interactions energy: -474.827 where: short stacking energy: -205.079 Base-Backbone interact. energy: -2.698 local terms energy: -225.429166 where: bonds (distance) C4'-P energy: -40.412 bonds (distance) P-C4' energy: -48.827 flat angles C4'-P-C4' energy: -50.849 flat angles P-C4'-P energy: -31.773 tors. eta vs tors. theta energy: -53.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -611.999617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.999617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.999617 (E_RNA) where: Base-Base interactions energy: -403.004 where: short stacking energy: -179.704 Base-Backbone interact. energy: -1.037 local terms energy: -207.958245 where: bonds (distance) C4'-P energy: -38.505 bonds (distance) P-C4' energy: -46.776 flat angles C4'-P-C4' energy: -52.537 flat angles P-C4'-P energy: -30.782 tors. eta vs tors. theta energy: -39.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -511.686278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.686278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.686278 (E_RNA) where: Base-Base interactions energy: -308.336 where: short stacking energy: -140.345 Base-Backbone interact. energy: -0.732 local terms energy: -202.618279 where: bonds (distance) C4'-P energy: -48.383 bonds (distance) P-C4' energy: -51.472 flat angles C4'-P-C4' energy: -47.892 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -21.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -448.464482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.464482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.464482 (E_RNA) where: Base-Base interactions energy: -268.860 where: short stacking energy: -131.417 Base-Backbone interact. energy: -0.435 local terms energy: -179.168723 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -45.023 flat angles C4'-P-C4' energy: -46.337 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -13.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -233.980658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.980658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.980658 (E_RNA) where: Base-Base interactions energy: -82.615 where: short stacking energy: -77.508 Base-Backbone interact. energy: -0.464 local terms energy: -150.901361 where: bonds (distance) C4'-P energy: -45.034 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -6.356 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: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -949.115891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.115891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.115891 (E_RNA) where: Base-Base interactions energy: -657.112 where: short stacking energy: -283.706 Base-Backbone interact. energy: -0.614 local terms energy: -291.390266 where: bonds (distance) C4'-P energy: -55.146 bonds (distance) P-C4' energy: -56.967 flat angles C4'-P-C4' energy: -55.725 flat angles P-C4'-P energy: -36.118 tors. eta vs tors. theta energy: -87.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -879.058553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.058553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.058553 (E_RNA) where: Base-Base interactions energy: -615.185 where: short stacking energy: -267.681 Base-Backbone interact. energy: -2.064 local terms energy: -261.809439 where: bonds (distance) C4'-P energy: -49.053 bonds (distance) P-C4' energy: -45.910 flat angles C4'-P-C4' energy: -54.025 flat angles P-C4'-P energy: -36.312 tors. eta vs tors. theta energy: -76.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -877.059707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.059707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.059707 (E_RNA) where: Base-Base interactions energy: -613.096 where: short stacking energy: -260.592 Base-Backbone interact. energy: -1.286 local terms energy: -262.677051 where: bonds (distance) C4'-P energy: -46.624 bonds (distance) P-C4' energy: -46.065 flat angles C4'-P-C4' energy: -54.258 flat angles P-C4'-P energy: -40.785 tors. eta vs tors. theta energy: -74.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -777.911876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.911876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.911876 (E_RNA) where: Base-Base interactions energy: -529.514 where: short stacking energy: -241.412 Base-Backbone interact. energy: -2.080 local terms energy: -246.317649 where: bonds (distance) C4'-P energy: -44.205 bonds (distance) P-C4' energy: -50.796 flat angles C4'-P-C4' energy: -60.183 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -63.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -828.466004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.466004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.466004 (E_RNA) where: Base-Base interactions energy: -578.852 where: short stacking energy: -258.736 Base-Backbone interact. energy: -1.429 local terms energy: -248.184779 where: bonds (distance) C4'-P energy: -51.931 bonds (distance) P-C4' energy: -46.396 flat angles C4'-P-C4' energy: -49.293 flat angles P-C4'-P energy: -30.880 tors. eta vs tors. theta energy: -69.686 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: 6, replica: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -709.963789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.963789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.963789 (E_RNA) where: Base-Base interactions energy: -474.868 where: short stacking energy: -216.532 Base-Backbone interact. energy: -0.946 local terms energy: -234.149741 where: bonds (distance) C4'-P energy: -35.876 bonds (distance) P-C4' energy: -52.721 flat angles C4'-P-C4' energy: -50.358 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -62.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -603.051883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.051883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.051883 (E_RNA) where: Base-Base interactions energy: -405.391 where: short stacking energy: -162.900 Base-Backbone interact. energy: -0.766 local terms energy: -196.895326 where: bonds (distance) C4'-P energy: -39.889 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -44.237 flat angles P-C4'-P energy: -33.370 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: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -512.270975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.270975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.270975 (E_RNA) where: Base-Base interactions energy: -339.656 where: short stacking energy: -148.746 Base-Backbone interact. energy: -1.585 local terms energy: -171.029603 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -52.080 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -17.111 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: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -450.010030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.010030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.010030 (E_RNA) where: Base-Base interactions energy: -273.250 where: short stacking energy: -123.236 Base-Backbone interact. energy: 1.415 local terms energy: -178.174599 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -39.860 flat angles P-C4'-P energy: -35.577 tors. eta vs tors. theta energy: -18.755 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: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -202.509215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.509215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.509215 (E_RNA) where: Base-Base interactions energy: -59.613 where: short stacking energy: -48.018 Base-Backbone interact. energy: -0.950 local terms energy: -141.946541 where: bonds (distance) C4'-P energy: -45.892 bonds (distance) P-C4' energy: -39.182 flat angles C4'-P-C4' energy: -45.234 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: 19.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -934.521107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.521107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.521107 (E_RNA) where: Base-Base interactions energy: -639.400 where: short stacking energy: -278.303 Base-Backbone interact. energy: -0.799 local terms energy: -294.322661 where: bonds (distance) C4'-P energy: -48.635 bonds (distance) P-C4' energy: -51.667 flat angles C4'-P-C4' energy: -59.314 flat angles P-C4'-P energy: -44.162 tors. eta vs tors. theta energy: -90.544 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: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -891.776086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.776086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.776086 (E_RNA) where: Base-Base interactions energy: -615.008 where: short stacking energy: -247.103 Base-Backbone interact. energy: 0.730 local terms energy: -277.498333 where: bonds (distance) C4'-P energy: -52.550 bonds (distance) P-C4' energy: -58.605 flat angles C4'-P-C4' energy: -59.236 flat angles P-C4'-P energy: -39.003 tors. eta vs tors. theta energy: -68.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -879.454315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.454315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.454315 (E_RNA) where: Base-Base interactions energy: -605.804 where: short stacking energy: -256.650 Base-Backbone interact. energy: -0.897 local terms energy: -272.753600 where: bonds (distance) C4'-P energy: -52.841 bonds (distance) P-C4' energy: -44.202 flat angles C4'-P-C4' energy: -56.709 flat angles P-C4'-P energy: -35.417 tors. eta vs tors. theta energy: -83.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -836.127831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.127831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.127831 (E_RNA) where: Base-Base interactions energy: -558.615 where: short stacking energy: -250.717 Base-Backbone interact. energy: -0.791 local terms energy: -276.721277 where: bonds (distance) C4'-P energy: -50.174 bonds (distance) P-C4' energy: -56.144 flat angles C4'-P-C4' energy: -55.132 flat angles P-C4'-P energy: -35.321 tors. eta vs tors. theta energy: -79.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -803.383412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.383412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.383412 (E_RNA) where: Base-Base interactions energy: -545.721 where: short stacking energy: -247.705 Base-Backbone interact. energy: -1.554 local terms energy: -256.107893 where: bonds (distance) C4'-P energy: -48.365 bonds (distance) P-C4' energy: -46.138 flat angles C4'-P-C4' energy: -51.832 flat angles P-C4'-P energy: -34.267 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: 6, replica: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -689.774392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.774392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.774392 (E_RNA) where: Base-Base interactions energy: -476.452 where: short stacking energy: -216.844 Base-Backbone interact. energy: -1.232 local terms energy: -212.089606 where: bonds (distance) C4'-P energy: -42.074 bonds (distance) P-C4' energy: -37.065 flat angles C4'-P-C4' energy: -48.615 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -53.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -580.574633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.574633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.574633 (E_RNA) where: Base-Base interactions energy: -385.033 where: short stacking energy: -159.235 Base-Backbone interact. energy: -1.010 local terms energy: -194.531766 where: bonds (distance) C4'-P energy: -41.245 bonds (distance) P-C4' energy: -47.515 flat angles C4'-P-C4' energy: -39.466 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -33.132 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: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -554.521731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.521731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.521731 (E_RNA) where: Base-Base interactions energy: -367.862 where: short stacking energy: -160.367 Base-Backbone interact. energy: -0.683 local terms energy: -185.977376 where: bonds (distance) C4'-P energy: -48.095 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -46.038 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -31.142 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: 376 Temperature: 1.300000 Total energy: -479.319231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.319231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.319231 (E_RNA) where: Base-Base interactions energy: -275.158 where: short stacking energy: -118.057 Base-Backbone interact. energy: -2.214 local terms energy: -201.946552 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -54.052 flat angles C4'-P-C4' energy: -55.148 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -29.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -222.122789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.122789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.122789 (E_RNA) where: Base-Base interactions energy: -76.120 where: short stacking energy: -60.208 Base-Backbone interact. energy: -0.917 local terms energy: -145.086436 where: bonds (distance) C4'-P energy: -44.142 bonds (distance) P-C4' energy: -38.985 flat angles C4'-P-C4' energy: -39.639 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -2.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -938.579225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.579225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.579225 (E_RNA) where: Base-Base interactions energy: -647.217 where: short stacking energy: -289.582 Base-Backbone interact. energy: -1.704 local terms energy: -289.658452 where: bonds (distance) C4'-P energy: -54.895 bonds (distance) P-C4' energy: -41.166 flat angles C4'-P-C4' energy: -58.715 flat angles P-C4'-P energy: -48.463 tors. eta vs tors. theta energy: -86.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -881.965830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.965830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.965830 (E_RNA) where: Base-Base interactions energy: -621.633 where: short stacking energy: -254.022 Base-Backbone interact. energy: -0.868 local terms energy: -259.465246 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -61.647 flat angles C4'-P-C4' energy: -54.002 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -66.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -849.535995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.535995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.535995 (E_RNA) where: Base-Base interactions energy: -578.492 where: short stacking energy: -241.925 Base-Backbone interact. energy: -0.731 local terms energy: -270.313059 where: bonds (distance) C4'-P energy: -52.963 bonds (distance) P-C4' energy: -59.385 flat angles C4'-P-C4' energy: -53.218 flat angles P-C4'-P energy: -35.788 tors. eta vs tors. theta energy: -68.959 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: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -804.564466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.564466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.564466 (E_RNA) where: Base-Base interactions energy: -539.673 where: short stacking energy: -240.336 Base-Backbone interact. energy: -1.739 local terms energy: -263.152098 where: bonds (distance) C4'-P energy: -50.944 bonds (distance) P-C4' energy: -50.074 flat angles C4'-P-C4' energy: -55.752 flat angles P-C4'-P energy: -38.799 tors. eta vs tors. theta energy: -67.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -797.375982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.375982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.375982 (E_RNA) where: Base-Base interactions energy: -546.220 where: short stacking energy: -235.669 Base-Backbone interact. energy: -0.071 local terms energy: -251.084913 where: bonds (distance) C4'-P energy: -53.447 bonds (distance) P-C4' energy: -48.124 flat angles C4'-P-C4' energy: -54.395 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -67.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -688.759112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.759112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.759112 (E_RNA) where: Base-Base interactions energy: -469.034 where: short stacking energy: -203.411 Base-Backbone interact. energy: -0.581 local terms energy: -219.143988 where: bonds (distance) C4'-P energy: -35.499 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -49.021 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -57.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -576.663965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.663965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.663965 (E_RNA) where: Base-Base interactions energy: -379.467 where: short stacking energy: -166.642 Base-Backbone interact. energy: -0.492 local terms energy: -196.704573 where: bonds (distance) C4'-P energy: -45.536 bonds (distance) P-C4' energy: -44.135 flat angles C4'-P-C4' energy: -46.594 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -26.797 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: 377 Temperature: 1.250000 Total energy: -554.865972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.865972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.865972 (E_RNA) where: Base-Base interactions energy: -386.447 where: short stacking energy: -173.566 Base-Backbone interact. energy: 2.494 local terms energy: -170.913240 where: bonds (distance) C4'-P energy: -45.902 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -37.004 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -31.576 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: 377 Temperature: 1.300000 Total energy: -541.497013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.497013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.497013 (E_RNA) where: Base-Base interactions energy: -366.179 where: short stacking energy: -150.183 Base-Backbone interact. energy: -0.569 local terms energy: -174.749656 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -46.764 flat angles C4'-P-C4' energy: -43.527 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -24.418 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: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -222.161242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.161242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.161242 (E_RNA) where: Base-Base interactions energy: -66.680 where: short stacking energy: -62.052 Base-Backbone interact. energy: -1.018 local terms energy: -154.464197 where: bonds (distance) C4'-P energy: -46.865 bonds (distance) P-C4' energy: -48.739 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -0.201 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: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -942.461344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.461344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.461344 (E_RNA) where: Base-Base interactions energy: -663.764 where: short stacking energy: -291.836 Base-Backbone interact. energy: -0.685 local terms energy: -278.012926 where: bonds (distance) C4'-P energy: -48.819 bonds (distance) P-C4' energy: -48.787 flat angles C4'-P-C4' energy: -60.879 flat angles P-C4'-P energy: -32.694 tors. eta vs tors. theta energy: -86.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -895.512677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.512677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.512677 (E_RNA) where: Base-Base interactions energy: -646.069 where: short stacking energy: -266.598 Base-Backbone interact. energy: -0.261 local terms energy: -249.182613 where: bonds (distance) C4'-P energy: -41.647 bonds (distance) P-C4' energy: -53.582 flat angles C4'-P-C4' energy: -51.739 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -70.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -869.708140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.708140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.708140 (E_RNA) where: Base-Base interactions energy: -601.289 where: short stacking energy: -246.021 Base-Backbone interact. energy: -2.096 local terms energy: -266.322724 where: bonds (distance) C4'-P energy: -52.325 bonds (distance) P-C4' energy: -50.255 flat angles C4'-P-C4' energy: -59.432 flat angles P-C4'-P energy: -37.527 tors. eta vs tors. theta energy: -66.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -793.464366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.464366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.464366 (E_RNA) where: Base-Base interactions energy: -551.012 where: short stacking energy: -236.559 Base-Backbone interact. energy: -0.769 local terms energy: -241.684261 where: bonds (distance) C4'-P energy: -38.089 bonds (distance) P-C4' energy: -50.712 flat angles C4'-P-C4' energy: -52.610 flat angles P-C4'-P energy: -35.149 tors. eta vs tors. theta energy: -65.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -797.586345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.586345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.586345 (E_RNA) where: Base-Base interactions energy: -570.961 where: short stacking energy: -239.193 Base-Backbone interact. energy: 0.033 local terms energy: -226.658764 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -47.858 flat angles C4'-P-C4' energy: -56.821 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -65.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -655.781722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.781722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.781722 (E_RNA) where: Base-Base interactions energy: -455.548 where: short stacking energy: -203.523 Base-Backbone interact. energy: 3.368 local terms energy: -203.601204 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -41.347 flat angles C4'-P-C4' energy: -48.507 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -577.654631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.654631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.654631 (E_RNA) where: Base-Base interactions energy: -371.153 where: short stacking energy: -166.654 Base-Backbone interact. energy: -1.210 local terms energy: -205.291427 where: bonds (distance) C4'-P energy: -50.339 bonds (distance) P-C4' energy: -40.854 flat angles C4'-P-C4' energy: -51.705 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -36.422 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: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -565.906954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.906954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.906954 (E_RNA) where: Base-Base interactions energy: -346.943 where: short stacking energy: -166.154 Base-Backbone interact. energy: -1.554 local terms energy: -217.409407 where: bonds (distance) C4'-P energy: -46.950 bonds (distance) P-C4' energy: -52.613 flat angles C4'-P-C4' energy: -49.618 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -34.884 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: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -530.898847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.898847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.898847 (E_RNA) where: Base-Base interactions energy: -341.504 where: short stacking energy: -161.946 Base-Backbone interact. energy: -2.487 local terms energy: -186.907966 where: bonds (distance) C4'-P energy: -46.485 bonds (distance) P-C4' energy: -36.625 flat angles C4'-P-C4' energy: -44.940 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -29.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -231.913454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.913454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.913454 (E_RNA) where: Base-Base interactions energy: -91.080 where: short stacking energy: -83.358 Base-Backbone interact. energy: -1.043 local terms energy: -139.790096 where: bonds (distance) C4'-P energy: -42.025 bonds (distance) P-C4' energy: -48.490 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -12.202 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: 1, replica: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -933.845211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.845211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.845211 (E_RNA) where: Base-Base interactions energy: -637.595 where: short stacking energy: -286.778 Base-Backbone interact. energy: -0.303 local terms energy: -295.947479 where: bonds (distance) C4'-P energy: -52.297 bonds (distance) P-C4' energy: -52.267 flat angles C4'-P-C4' energy: -59.076 flat angles P-C4'-P energy: -44.049 tors. eta vs tors. theta energy: -88.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -872.036656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.036656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.036656 (E_RNA) where: Base-Base interactions energy: -595.867 where: short stacking energy: -256.202 Base-Backbone interact. energy: -2.081 local terms energy: -274.089573 where: bonds (distance) C4'-P energy: -52.732 bonds (distance) P-C4' energy: -51.012 flat angles C4'-P-C4' energy: -54.975 flat angles P-C4'-P energy: -39.819 tors. eta vs tors. theta energy: -75.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -867.498389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.498389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.498389 (E_RNA) where: Base-Base interactions energy: -602.184 where: short stacking energy: -240.331 Base-Backbone interact. energy: -1.897 local terms energy: -263.416744 where: bonds (distance) C4'-P energy: -50.712 bonds (distance) P-C4' energy: -46.409 flat angles C4'-P-C4' energy: -63.855 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -74.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -830.833849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.833849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.833849 (E_RNA) where: Base-Base interactions energy: -573.234 where: short stacking energy: -249.705 Base-Backbone interact. energy: -1.059 local terms energy: -256.541414 where: bonds (distance) C4'-P energy: -46.603 bonds (distance) P-C4' energy: -54.481 flat angles C4'-P-C4' energy: -52.448 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -68.597 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: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -803.393094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.393094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.393094 (E_RNA) where: Base-Base interactions energy: -544.153 where: short stacking energy: -245.702 Base-Backbone interact. energy: -0.641 local terms energy: -258.599284 where: bonds (distance) C4'-P energy: -46.437 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -58.693 flat angles P-C4'-P energy: -34.708 tors. eta vs tors. theta energy: -75.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -681.513590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.513590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.513590 (E_RNA) where: Base-Base interactions energy: -448.788 where: short stacking energy: -189.688 Base-Backbone interact. energy: -1.201 local terms energy: -231.525064 where: bonds (distance) C4'-P energy: -50.058 bonds (distance) P-C4' energy: -48.586 flat angles C4'-P-C4' energy: -49.453 flat angles P-C4'-P energy: -41.134 tors. eta vs tors. theta energy: -42.294 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: 379 Temperature: 1.200000 Total energy: -586.895326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.895326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.895326 (E_RNA) where: Base-Base interactions energy: -389.038 where: short stacking energy: -172.195 Base-Backbone interact. energy: 1.038 local terms energy: -198.895803 where: bonds (distance) C4'-P energy: -47.179 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -38.886 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -552.642547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.642547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.642547 (E_RNA) where: Base-Base interactions energy: -364.208 where: short stacking energy: -149.109 Base-Backbone interact. energy: 3.985 local terms energy: -192.419295 where: bonds (distance) C4'-P energy: -34.769 bonds (distance) P-C4' energy: -42.218 flat angles C4'-P-C4' energy: -51.850 flat angles P-C4'-P energy: -30.799 tors. eta vs tors. theta energy: -32.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -523.580873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.580873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.580873 (E_RNA) where: Base-Base interactions energy: -336.697 where: short stacking energy: -139.676 Base-Backbone interact. energy: 0.648 local terms energy: -187.531661 where: bonds (distance) C4'-P energy: -40.076 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -49.631 flat angles P-C4'-P energy: -31.337 tors. eta vs tors. theta energy: -22.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -239.043054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.043054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.043054 (E_RNA) where: Base-Base interactions energy: -104.579 where: short stacking energy: -84.248 Base-Backbone interact. energy: -0.707 local terms energy: -133.756437 where: bonds (distance) C4'-P energy: -37.438 bonds (distance) P-C4' energy: -35.896 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -2.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -933.803350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.803350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.803350 (E_RNA) where: Base-Base interactions energy: -650.949 where: short stacking energy: -290.484 Base-Backbone interact. energy: -0.701 local terms energy: -282.153327 where: bonds (distance) C4'-P energy: -52.195 bonds (distance) P-C4' energy: -49.392 flat angles C4'-P-C4' energy: -56.640 flat angles P-C4'-P energy: -40.492 tors. eta vs tors. theta energy: -83.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -881.272060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.272060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.272060 (E_RNA) where: Base-Base interactions energy: -614.686 where: short stacking energy: -264.982 Base-Backbone interact. energy: -0.693 local terms energy: -265.893093 where: bonds (distance) C4'-P energy: -45.367 bonds (distance) P-C4' energy: -48.418 flat angles C4'-P-C4' energy: -53.716 flat angles P-C4'-P energy: -39.040 tors. eta vs tors. theta energy: -79.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -848.562222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.562222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.562222 (E_RNA) where: Base-Base interactions energy: -599.152 where: short stacking energy: -237.906 Base-Backbone interact. energy: 3.197 local terms energy: -252.607201 where: bonds (distance) C4'-P energy: -42.518 bonds (distance) P-C4' energy: -52.436 flat angles C4'-P-C4' energy: -54.255 flat angles P-C4'-P energy: -39.079 tors. eta vs tors. theta energy: -64.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -830.254243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.254243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.254243 (E_RNA) where: Base-Base interactions energy: -577.226 where: short stacking energy: -241.321 Base-Backbone interact. energy: -1.403 local terms energy: -251.624892 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -46.005 flat angles C4'-P-C4' energy: -60.265 flat angles P-C4'-P energy: -38.708 tors. eta vs tors. theta energy: -68.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -790.006371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.006371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.006371 (E_RNA) where: Base-Base interactions energy: -541.937 where: short stacking energy: -239.800 Base-Backbone interact. energy: -0.763 local terms energy: -247.305841 where: bonds (distance) C4'-P energy: -45.055 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -61.735 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -75.979 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: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -695.184366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.184366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.184366 (E_RNA) where: Base-Base interactions energy: -462.363 where: short stacking energy: -199.615 Base-Backbone interact. energy: -1.003 local terms energy: -231.818274 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -45.701 flat angles C4'-P-C4' energy: -60.781 flat angles P-C4'-P energy: -24.585 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: 7, replica: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -592.456928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.456928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.456928 (E_RNA) where: Base-Base interactions energy: -384.585 where: short stacking energy: -183.260 Base-Backbone interact. energy: 0.871 local terms energy: -208.743137 where: bonds (distance) C4'-P energy: -44.390 bonds (distance) P-C4' energy: -45.306 flat angles C4'-P-C4' energy: -49.111 flat angles P-C4'-P energy: -31.397 tors. eta vs tors. theta energy: -38.539 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: 380 Temperature: 1.250000 Total energy: -528.392847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.392847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.392847 (E_RNA) where: Base-Base interactions energy: -360.793 where: short stacking energy: -156.226 Base-Backbone interact. energy: -2.016 local terms energy: -165.583493 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -35.612 flat angles C4'-P-C4' energy: -41.389 flat angles P-C4'-P energy: -29.471 tors. eta vs tors. theta energy: -30.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -514.575100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.575100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.575100 (E_RNA) where: Base-Base interactions energy: -327.551 where: short stacking energy: -143.459 Base-Backbone interact. energy: -1.321 local terms energy: -185.702896 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -40.123 flat angles C4'-P-C4' energy: -42.709 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -31.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -234.892866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.892866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.892866 (E_RNA) where: Base-Base interactions energy: -96.399 where: short stacking energy: -71.066 Base-Backbone interact. energy: 0.769 local terms energy: -139.262169 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -39.810 flat angles C4'-P-C4' energy: -42.507 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -3.882 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: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -967.249233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.249233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.249233 (E_RNA) where: Base-Base interactions energy: -661.770 where: short stacking energy: -300.340 Base-Backbone interact. energy: -1.305 local terms energy: -304.174093 where: bonds (distance) C4'-P energy: -48.736 bonds (distance) P-C4' energy: -55.743 flat angles C4'-P-C4' energy: -61.100 flat angles P-C4'-P energy: -47.883 tors. eta vs tors. theta energy: -90.712 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: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -883.511861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.511861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.511861 (E_RNA) where: Base-Base interactions energy: -600.342 where: short stacking energy: -265.239 Base-Backbone interact. energy: -0.401 local terms energy: -282.768530 where: bonds (distance) C4'-P energy: -43.438 bonds (distance) P-C4' energy: -54.823 flat angles C4'-P-C4' energy: -57.609 flat angles P-C4'-P energy: -50.215 tors. eta vs tors. theta energy: -76.683 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: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -853.549062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.549062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.549062 (E_RNA) where: Base-Base interactions energy: -591.548 where: short stacking energy: -252.043 Base-Backbone interact. energy: -0.753 local terms energy: -261.248050 where: bonds (distance) C4'-P energy: -42.030 bonds (distance) P-C4' energy: -48.330 flat angles C4'-P-C4' energy: -61.033 flat angles P-C4'-P energy: -40.993 tors. eta vs tors. theta energy: -68.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -820.980832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.980832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.980832 (E_RNA) where: Base-Base interactions energy: -573.879 where: short stacking energy: -246.080 Base-Backbone interact. energy: -2.459 local terms energy: -244.643604 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -37.776 flat angles C4'-P-C4' energy: -55.949 flat angles P-C4'-P energy: -34.209 tors. eta vs tors. theta energy: -71.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -819.919312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.919312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.919312 (E_RNA) where: Base-Base interactions energy: -547.088 where: short stacking energy: -238.649 Base-Backbone interact. energy: 3.589 local terms energy: -276.420487 where: bonds (distance) C4'-P energy: -52.361 bonds (distance) P-C4' energy: -54.266 flat angles C4'-P-C4' energy: -56.317 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -77.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -657.937526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.937526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.937526 (E_RNA) where: Base-Base interactions energy: -436.570 where: short stacking energy: -195.280 Base-Backbone interact. energy: -0.340 local terms energy: -221.027507 where: bonds (distance) C4'-P energy: -39.486 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -55.936 flat angles P-C4'-P energy: -37.286 tors. eta vs tors. theta energy: -43.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -590.595392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.595392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.595392 (E_RNA) where: Base-Base interactions energy: -382.337 where: short stacking energy: -172.902 Base-Backbone interact. energy: 0.279 local terms energy: -208.537083 where: bonds (distance) C4'-P energy: -49.286 bonds (distance) P-C4' energy: -43.586 flat angles C4'-P-C4' energy: -44.964 flat angles P-C4'-P energy: -35.061 tors. eta vs tors. theta energy: -35.641 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: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -544.147417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.147417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.147417 (E_RNA) where: Base-Base interactions energy: -353.527 where: short stacking energy: -151.882 Base-Backbone interact. energy: -1.059 local terms energy: -189.561114 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -47.428 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -28.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -460.096650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.096650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.096650 (E_RNA) where: Base-Base interactions energy: -292.380 where: short stacking energy: -128.648 Base-Backbone interact. energy: 1.577 local terms energy: -169.293837 where: bonds (distance) C4'-P energy: -38.145 bonds (distance) P-C4' energy: -55.808 flat angles C4'-P-C4' energy: -42.451 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -14.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -239.481853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.481853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.481853 (E_RNA) where: Base-Base interactions energy: -81.868 where: short stacking energy: -72.020 Base-Backbone interact. energy: -0.976 local terms energy: -156.638447 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -44.955 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -13.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -943.028023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.028023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.028023 (E_RNA) where: Base-Base interactions energy: -644.732 where: short stacking energy: -282.776 Base-Backbone interact. energy: -0.154 local terms energy: -298.141734 where: bonds (distance) C4'-P energy: -51.693 bonds (distance) P-C4' energy: -54.266 flat angles C4'-P-C4' energy: -56.619 flat angles P-C4'-P energy: -49.435 tors. eta vs tors. theta energy: -86.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -868.104333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.104333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.104333 (E_RNA) where: Base-Base interactions energy: -604.870 where: short stacking energy: -253.835 Base-Backbone interact. energy: 0.972 local terms energy: -264.206454 where: bonds (distance) C4'-P energy: -47.494 bonds (distance) P-C4' energy: -52.898 flat angles C4'-P-C4' energy: -53.757 flat angles P-C4'-P energy: -35.620 tors. eta vs tors. theta energy: -74.438 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: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -847.455145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.455145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.455145 (E_RNA) where: Base-Base interactions energy: -584.168 where: short stacking energy: -249.115 Base-Backbone interact. energy: -0.244 local terms energy: -263.043330 where: bonds (distance) C4'-P energy: -46.296 bonds (distance) P-C4' energy: -44.922 flat angles C4'-P-C4' energy: -59.663 flat angles P-C4'-P energy: -44.306 tors. eta vs tors. theta energy: -67.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -846.407102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.407102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.407102 (E_RNA) where: Base-Base interactions energy: -575.038 where: short stacking energy: -240.216 Base-Backbone interact. energy: -0.158 local terms energy: -271.210799 where: bonds (distance) C4'-P energy: -45.562 bonds (distance) P-C4' energy: -52.647 flat angles C4'-P-C4' energy: -60.895 flat angles P-C4'-P energy: -39.917 tors. eta vs tors. theta energy: -72.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -809.229352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.229352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.229352 (E_RNA) where: Base-Base interactions energy: -557.730 where: short stacking energy: -241.931 Base-Backbone interact. energy: -0.503 local terms energy: -250.996302 where: bonds (distance) C4'-P energy: -39.871 bonds (distance) P-C4' energy: -53.507 flat angles C4'-P-C4' energy: -58.979 flat angles P-C4'-P energy: -32.352 tors. eta vs tors. theta energy: -66.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -690.531710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.531710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.531710 (E_RNA) where: Base-Base interactions energy: -452.458 where: short stacking energy: -226.670 Base-Backbone interact. energy: -0.327 local terms energy: -237.746532 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -52.405 flat angles C4'-P-C4' energy: -54.070 flat angles P-C4'-P energy: -36.076 tors. eta vs tors. theta energy: -66.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -556.057808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.057808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.057808 (E_RNA) where: Base-Base interactions energy: -359.069 where: short stacking energy: -142.420 Base-Backbone interact. energy: -0.688 local terms energy: -196.301070 where: bonds (distance) C4'-P energy: -50.991 bonds (distance) P-C4' energy: -51.036 flat angles C4'-P-C4' energy: -42.777 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -29.271 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: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -564.583453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.583453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.583453 (E_RNA) where: Base-Base interactions energy: -359.024 where: short stacking energy: -168.967 Base-Backbone interact. energy: -1.510 local terms energy: -204.049280 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -46.762 flat angles C4'-P-C4' energy: -43.500 flat angles P-C4'-P energy: -36.847 tors. eta vs tors. theta energy: -33.854 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: 382 Temperature: 1.300000 Total energy: -464.056524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.056524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.056524 (E_RNA) where: Base-Base interactions energy: -283.787 where: short stacking energy: -137.367 Base-Backbone interact. energy: -0.346 local terms energy: -179.922743 where: bonds (distance) C4'-P energy: -50.401 bonds (distance) P-C4' energy: -42.224 flat angles C4'-P-C4' energy: -44.290 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -23.543 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: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -216.089502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.089502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.089502 (E_RNA) where: Base-Base interactions energy: -73.544 where: short stacking energy: -62.216 Base-Backbone interact. energy: -1.176 local terms energy: -141.368848 where: bonds (distance) C4'-P energy: -41.638 bonds (distance) P-C4' energy: -48.567 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: 8.992 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: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -934.714488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.714488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.714488 (E_RNA) where: Base-Base interactions energy: -653.026 where: short stacking energy: -292.817 Base-Backbone interact. energy: -0.069 local terms energy: -281.620034 where: bonds (distance) C4'-P energy: -45.384 bonds (distance) P-C4' energy: -55.806 flat angles C4'-P-C4' energy: -57.284 flat angles P-C4'-P energy: -36.129 tors. eta vs tors. theta energy: -87.017 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: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -877.998076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.998076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.998076 (E_RNA) where: Base-Base interactions energy: -620.920 where: short stacking energy: -252.923 Base-Backbone interact. energy: -0.183 local terms energy: -256.895342 where: bonds (distance) C4'-P energy: -49.569 bonds (distance) P-C4' energy: -51.386 flat angles C4'-P-C4' energy: -53.371 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -67.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -844.998897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.998897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.998897 (E_RNA) where: Base-Base interactions energy: -583.220 where: short stacking energy: -250.307 Base-Backbone interact. energy: -0.817 local terms energy: -260.962101 where: bonds (distance) C4'-P energy: -50.549 bonds (distance) P-C4' energy: -48.500 flat angles C4'-P-C4' energy: -57.213 flat angles P-C4'-P energy: -36.156 tors. eta vs tors. theta energy: -68.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -818.270785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.270785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.270785 (E_RNA) where: Base-Base interactions energy: -559.110 where: short stacking energy: -243.089 Base-Backbone interact. energy: 0.770 local terms energy: -259.930958 where: bonds (distance) C4'-P energy: -35.643 bonds (distance) P-C4' energy: -53.597 flat angles C4'-P-C4' energy: -60.779 flat angles P-C4'-P energy: -36.770 tors. eta vs tors. theta energy: -73.143 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: 5, replica: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -756.033881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.033881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.033881 (E_RNA) where: Base-Base interactions energy: -503.792 where: short stacking energy: -227.914 Base-Backbone interact. energy: -1.390 local terms energy: -250.851439 where: bonds (distance) C4'-P energy: -55.114 bonds (distance) P-C4' energy: -50.608 flat angles C4'-P-C4' energy: -50.463 flat angles P-C4'-P energy: -32.288 tors. eta vs tors. theta energy: -62.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -662.771551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.771551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.771551 (E_RNA) where: Base-Base interactions energy: -438.366 where: short stacking energy: -199.987 Base-Backbone interact. energy: -0.512 local terms energy: -223.892649 where: bonds (distance) C4'-P energy: -45.059 bonds (distance) P-C4' energy: -49.951 flat angles C4'-P-C4' energy: -51.507 flat angles P-C4'-P energy: -31.566 tors. eta vs tors. theta energy: -45.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -534.595541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.595541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.595541 (E_RNA) where: Base-Base interactions energy: -349.240 where: short stacking energy: -147.358 Base-Backbone interact. energy: 1.201 local terms energy: -186.556771 where: bonds (distance) C4'-P energy: -49.028 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -40.370 flat angles P-C4'-P energy: -32.966 tors. eta vs tors. theta energy: -22.084 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: 383 Temperature: 1.250000 Total energy: -583.126317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.126317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.126317 (E_RNA) where: Base-Base interactions energy: -399.215 where: short stacking energy: -158.653 Base-Backbone interact. energy: -0.505 local terms energy: -183.405423 where: bonds (distance) C4'-P energy: -42.007 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -45.283 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -29.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -492.284154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.284154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.284154 (E_RNA) where: Base-Base interactions energy: -317.899 where: short stacking energy: -145.114 Base-Backbone interact. energy: -1.095 local terms energy: -173.289936 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -49.116 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -21.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -254.633646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.633646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.633646 (E_RNA) where: Base-Base interactions energy: -99.366 where: short stacking energy: -68.592 Base-Backbone interact. energy: 0.704 local terms energy: -155.971708 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -51.156 flat angles C4'-P-C4' energy: -45.704 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: 2.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -942.655639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.655639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.655639 (E_RNA) where: Base-Base interactions energy: -649.971 where: short stacking energy: -283.501 Base-Backbone interact. energy: -0.257 local terms energy: -292.428174 where: bonds (distance) C4'-P energy: -48.848 bonds (distance) P-C4' energy: -55.497 flat angles C4'-P-C4' energy: -63.810 flat angles P-C4'-P energy: -43.518 tors. eta vs tors. theta energy: -80.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -875.398424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.398424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.398424 (E_RNA) where: Base-Base interactions energy: -609.140 where: short stacking energy: -270.869 Base-Backbone interact. energy: -0.438 local terms energy: -265.820654 where: bonds (distance) C4'-P energy: -52.094 bonds (distance) P-C4' energy: -50.575 flat angles C4'-P-C4' energy: -57.059 flat angles P-C4'-P energy: -36.183 tors. eta vs tors. theta energy: -69.909 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: 9 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -843.156685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.156685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.156685 (E_RNA) where: Base-Base interactions energy: -580.923 where: short stacking energy: -258.944 Base-Backbone interact. energy: -0.648 local terms energy: -261.585353 where: bonds (distance) C4'-P energy: -51.906 bonds (distance) P-C4' energy: -49.022 flat angles C4'-P-C4' energy: -54.644 flat angles P-C4'-P energy: -35.127 tors. eta vs tors. theta energy: -70.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -819.889508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.889508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.889508 (E_RNA) where: Base-Base interactions energy: -574.704 where: short stacking energy: -241.597 Base-Backbone interact. energy: -2.891 local terms energy: -242.294895 where: bonds (distance) C4'-P energy: -51.400 bonds (distance) P-C4' energy: -39.677 flat angles C4'-P-C4' energy: -52.095 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -68.977 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: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -730.952966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.952966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.952966 (E_RNA) where: Base-Base interactions energy: -492.008 where: short stacking energy: -223.107 Base-Backbone interact. energy: -0.379 local terms energy: -238.566127 where: bonds (distance) C4'-P energy: -46.198 bonds (distance) P-C4' energy: -52.034 flat angles C4'-P-C4' energy: -48.331 flat angles P-C4'-P energy: -35.613 tors. eta vs tors. theta energy: -56.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -636.690283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.690283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.690283 (E_RNA) where: Base-Base interactions energy: -425.831 where: short stacking energy: -197.026 Base-Backbone interact. energy: -1.033 local terms energy: -209.826981 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -49.810 flat angles C4'-P-C4' energy: -50.439 flat angles P-C4'-P energy: -38.411 tors. eta vs tors. theta energy: -39.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -539.461137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.461137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.461137 (E_RNA) where: Base-Base interactions energy: -357.134 where: short stacking energy: -162.289 Base-Backbone interact. energy: -0.139 local terms energy: -182.189102 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -50.739 flat angles P-C4'-P energy: -33.882 tors. eta vs tors. theta energy: -22.798 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: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -507.299214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.299214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.299214 (E_RNA) where: Base-Base interactions energy: -308.284 where: short stacking energy: -127.782 Base-Backbone interact. energy: 1.601 local terms energy: -200.616534 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -49.908 flat angles P-C4'-P energy: -35.553 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: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -454.713557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.713557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.713557 (E_RNA) where: Base-Base interactions energy: -271.605 where: short stacking energy: -132.148 Base-Backbone interact. energy: 0.475 local terms energy: -183.584331 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -47.959 flat angles P-C4'-P energy: -30.092 tors. eta vs tors. theta energy: -25.396 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: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -221.646111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.646111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.646111 (E_RNA) where: Base-Base interactions energy: -78.787 where: short stacking energy: -73.028 Base-Backbone interact. energy: -0.063 local terms energy: -142.795592 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -31.991 tors. eta vs tors. theta energy: -3.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -945.364347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.364347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.364347 (E_RNA) where: Base-Base interactions energy: -655.629 where: short stacking energy: -285.809 Base-Backbone interact. energy: -0.428 local terms energy: -289.308051 where: bonds (distance) C4'-P energy: -53.005 bonds (distance) P-C4' energy: -53.837 flat angles C4'-P-C4' energy: -53.191 flat angles P-C4'-P energy: -43.813 tors. eta vs tors. theta energy: -85.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -884.743308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.743308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.743308 (E_RNA) where: Base-Base interactions energy: -616.647 where: short stacking energy: -271.725 Base-Backbone interact. energy: -0.488 local terms energy: -267.608045 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -49.358 flat angles C4'-P-C4' energy: -57.427 flat angles P-C4'-P energy: -44.752 tors. eta vs tors. theta energy: -73.789 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: 9 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -843.075888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.075888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.075888 (E_RNA) where: Base-Base interactions energy: -580.823 where: short stacking energy: -254.954 Base-Backbone interact. energy: -0.198 local terms energy: -262.055787 where: bonds (distance) C4'-P energy: -51.017 bonds (distance) P-C4' energy: -49.326 flat angles C4'-P-C4' energy: -59.638 flat angles P-C4'-P energy: -33.794 tors. eta vs tors. theta energy: -68.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -821.735273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.735273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.735273 (E_RNA) where: Base-Base interactions energy: -568.018 where: short stacking energy: -247.118 Base-Backbone interact. energy: -0.341 local terms energy: -253.376596 where: bonds (distance) C4'-P energy: -46.392 bonds (distance) P-C4' energy: -50.303 flat angles C4'-P-C4' energy: -57.773 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -72.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -751.138589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.138589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.138589 (E_RNA) where: Base-Base interactions energy: -519.548 where: short stacking energy: -231.966 Base-Backbone interact. energy: -0.257 local terms energy: -231.333845 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -42.135 flat angles C4'-P-C4' energy: -46.603 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -70.938 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: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -631.274881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.274881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.274881 (E_RNA) where: Base-Base interactions energy: -425.345 where: short stacking energy: -181.454 Base-Backbone interact. energy: -1.257 local terms energy: -204.672879 where: bonds (distance) C4'-P energy: -43.975 bonds (distance) P-C4' energy: -47.745 flat angles C4'-P-C4' energy: -44.553 flat angles P-C4'-P energy: -32.200 tors. eta vs tors. theta energy: -36.199 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: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -610.199559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.199559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.199559 (E_RNA) where: Base-Base interactions energy: -402.860 where: short stacking energy: -178.037 Base-Backbone interact. energy: 0.811 local terms energy: -208.150552 where: bonds (distance) C4'-P energy: -46.671 bonds (distance) P-C4' energy: -39.591 flat angles C4'-P-C4' energy: -48.894 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -44.046 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: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -539.120223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.120223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.120223 (E_RNA) where: Base-Base interactions energy: -352.698 where: short stacking energy: -158.481 Base-Backbone interact. energy: -1.235 local terms energy: -185.186819 where: bonds (distance) C4'-P energy: -47.042 bonds (distance) P-C4' energy: -49.163 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -29.873 tors. eta vs tors. theta energy: -27.965 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: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -452.001879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.001879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.001879 (E_RNA) where: Base-Base interactions energy: -288.120 where: short stacking energy: -125.498 Base-Backbone interact. energy: 1.501 local terms energy: -165.382849 where: bonds (distance) C4'-P energy: -34.979 bonds (distance) P-C4' energy: -46.326 flat angles C4'-P-C4' energy: -40.651 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -16.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -222.583135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.583135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.583135 (E_RNA) where: Base-Base interactions energy: -83.054 where: short stacking energy: -68.584 Base-Backbone interact. energy: -1.090 local terms energy: -138.438715 where: bonds (distance) C4'-P energy: -42.468 bonds (distance) P-C4' energy: -46.517 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: 2.393 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: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -884.449447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.449447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.449447 (E_RNA) where: Base-Base interactions energy: -619.876 where: short stacking energy: -261.391 Base-Backbone interact. energy: -0.433 local terms energy: -264.140317 where: bonds (distance) C4'-P energy: -47.122 bonds (distance) P-C4' energy: -51.039 flat angles C4'-P-C4' energy: -55.412 flat angles P-C4'-P energy: -45.283 tors. eta vs tors. theta energy: -65.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -926.347577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.347577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.347577 (E_RNA) where: Base-Base interactions energy: -645.532 where: short stacking energy: -282.520 Base-Backbone interact. energy: -0.476 local terms energy: -280.339314 where: bonds (distance) C4'-P energy: -51.908 bonds (distance) P-C4' energy: -49.392 flat angles C4'-P-C4' energy: -50.431 flat angles P-C4'-P energy: -40.395 tors. eta vs tors. theta energy: -88.213 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: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -856.702503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.702503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.702503 (E_RNA) where: Base-Base interactions energy: -594.380 where: short stacking energy: -244.327 Base-Backbone interact. energy: -2.427 local terms energy: -259.895595 where: bonds (distance) C4'-P energy: -46.976 bonds (distance) P-C4' energy: -51.372 flat angles C4'-P-C4' energy: -52.689 flat angles P-C4'-P energy: -40.285 tors. eta vs tors. theta energy: -68.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -832.153574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.153574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.153574 (E_RNA) where: Base-Base interactions energy: -574.380 where: short stacking energy: -231.909 Base-Backbone interact. energy: -1.291 local terms energy: -256.482596 where: bonds (distance) C4'-P energy: -44.736 bonds (distance) P-C4' energy: -52.330 flat angles C4'-P-C4' energy: -50.902 flat angles P-C4'-P energy: -37.837 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: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -770.967970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.967970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.967970 (E_RNA) where: Base-Base interactions energy: -527.930 where: short stacking energy: -236.690 Base-Backbone interact. energy: -1.684 local terms energy: -241.354117 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -41.834 flat angles C4'-P-C4' energy: -50.949 flat angles P-C4'-P energy: -39.394 tors. eta vs tors. theta energy: -64.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -674.034338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.034338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.034338 (E_RNA) where: Base-Base interactions energy: -435.883 where: short stacking energy: -199.337 Base-Backbone interact. energy: 0.025 local terms energy: -238.176350 where: bonds (distance) C4'-P energy: -52.256 bonds (distance) P-C4' energy: -51.393 flat angles C4'-P-C4' energy: -49.317 flat angles P-C4'-P energy: -36.375 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -553.923499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.923499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.923499 (E_RNA) where: Base-Base interactions energy: -357.803 where: short stacking energy: -162.188 Base-Backbone interact. energy: 2.334 local terms energy: -198.454249 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -48.983 flat angles C4'-P-C4' energy: -42.675 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -33.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -535.496317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.496317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.496317 (E_RNA) where: Base-Base interactions energy: -349.490 where: short stacking energy: -155.256 Base-Backbone interact. energy: -1.448 local terms energy: -184.557732 where: bonds (distance) C4'-P energy: -32.522 bonds (distance) P-C4' energy: -47.221 flat angles C4'-P-C4' energy: -41.726 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -42.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -458.969723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.969723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.969723 (E_RNA) where: Base-Base interactions energy: -283.013 where: short stacking energy: -129.144 Base-Backbone interact. energy: -0.791 local terms energy: -175.165204 where: bonds (distance) C4'-P energy: -42.638 bonds (distance) P-C4' energy: -46.352 flat angles C4'-P-C4' energy: -43.485 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -12.852 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: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -250.770713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.770713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.770713 (E_RNA) where: Base-Base interactions energy: -97.058 where: short stacking energy: -64.317 Base-Backbone interact. energy: -0.734 local terms energy: -152.978944 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -46.221 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -33.387 tors. eta vs tors. theta energy: 5.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -894.886444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.886444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.886444 (E_RNA) where: Base-Base interactions energy: -612.572 where: short stacking energy: -260.327 Base-Backbone interact. energy: -1.222 local terms energy: -281.092544 where: bonds (distance) C4'-P energy: -52.990 bonds (distance) P-C4' energy: -58.258 flat angles C4'-P-C4' energy: -59.195 flat angles P-C4'-P energy: -36.684 tors. eta vs tors. theta energy: -73.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -925.883710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.883710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.883710 (E_RNA) where: Base-Base interactions energy: -646.189 where: short stacking energy: -290.789 Base-Backbone interact. energy: -0.694 local terms energy: -279.000242 where: bonds (distance) C4'-P energy: -40.699 bonds (distance) P-C4' energy: -49.662 flat angles C4'-P-C4' energy: -60.144 flat angles P-C4'-P energy: -39.250 tors. eta vs tors. theta energy: -89.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -832.149208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.149208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.149208 (E_RNA) where: Base-Base interactions energy: -567.795 where: short stacking energy: -257.302 Base-Backbone interact. energy: -1.260 local terms energy: -263.095079 where: bonds (distance) C4'-P energy: -45.585 bonds (distance) P-C4' energy: -50.076 flat angles C4'-P-C4' energy: -58.120 flat angles P-C4'-P energy: -32.715 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: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -822.757383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.757383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.757383 (E_RNA) where: Base-Base interactions energy: -562.198 where: short stacking energy: -227.310 Base-Backbone interact. energy: -0.453 local terms energy: -260.106293 where: bonds (distance) C4'-P energy: -47.178 bonds (distance) P-C4' energy: -50.870 flat angles C4'-P-C4' energy: -52.009 flat angles P-C4'-P energy: -39.231 tors. eta vs tors. theta energy: -70.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -753.697845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.697845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.697845 (E_RNA) where: Base-Base interactions energy: -486.206 where: short stacking energy: -213.516 Base-Backbone interact. energy: -1.134 local terms energy: -266.357702 where: bonds (distance) C4'-P energy: -56.954 bonds (distance) P-C4' energy: -54.404 flat angles C4'-P-C4' energy: -52.181 flat angles P-C4'-P energy: -35.731 tors. eta vs tors. theta energy: -67.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -684.103646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.103646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.103646 (E_RNA) where: Base-Base interactions energy: -471.527 where: short stacking energy: -220.935 Base-Backbone interact. energy: -0.315 local terms energy: -212.261386 where: bonds (distance) C4'-P energy: -51.252 bonds (distance) P-C4' energy: -38.099 flat angles C4'-P-C4' energy: -37.116 flat angles P-C4'-P energy: -34.734 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -534.592586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.592586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.592586 (E_RNA) where: Base-Base interactions energy: -334.986 where: short stacking energy: -146.756 Base-Backbone interact. energy: -0.423 local terms energy: -199.183408 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -50.665 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -34.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -479.777818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.777818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.777818 (E_RNA) where: Base-Base interactions energy: -299.807 where: short stacking energy: -157.453 Base-Backbone interact. energy: 0.087 local terms energy: -180.057255 where: bonds (distance) C4'-P energy: -37.188 bonds (distance) P-C4' energy: -43.690 flat angles C4'-P-C4' energy: -43.220 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -27.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -433.696948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.696948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.696948 (E_RNA) where: Base-Base interactions energy: -250.177 where: short stacking energy: -125.737 Base-Backbone interact. energy: -0.456 local terms energy: -183.063573 where: bonds (distance) C4'-P energy: -48.365 bonds (distance) P-C4' energy: -56.898 flat angles C4'-P-C4' energy: -37.789 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -17.488 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: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -266.555885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.555885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.555885 (E_RNA) where: Base-Base interactions energy: -127.844 where: short stacking energy: -82.427 Base-Backbone interact. energy: -1.113 local terms energy: -137.598491 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -39.617 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -5.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -941.649195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.649195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.649195 (E_RNA) where: Base-Base interactions energy: -660.124 where: short stacking energy: -276.345 Base-Backbone interact. energy: -0.095 local terms energy: -281.430306 where: bonds (distance) C4'-P energy: -49.766 bonds (distance) P-C4' energy: -49.459 flat angles C4'-P-C4' energy: -56.897 flat angles P-C4'-P energy: -36.441 tors. eta vs tors. theta energy: -88.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -883.714775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.714775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.714775 (E_RNA) where: Base-Base interactions energy: -617.102 where: short stacking energy: -261.303 Base-Backbone interact. energy: -1.016 local terms energy: -265.596176 where: bonds (distance) C4'-P energy: -49.128 bonds (distance) P-C4' energy: -48.157 flat angles C4'-P-C4' energy: -54.586 flat angles P-C4'-P energy: -40.566 tors. eta vs tors. theta energy: -73.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -838.772964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.772964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.772964 (E_RNA) where: Base-Base interactions energy: -558.440 where: short stacking energy: -260.753 Base-Backbone interact. energy: -0.542 local terms energy: -279.791447 where: bonds (distance) C4'-P energy: -53.891 bonds (distance) P-C4' energy: -47.768 flat angles C4'-P-C4' energy: -57.911 flat angles P-C4'-P energy: -41.767 tors. eta vs tors. theta energy: -78.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -824.578134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.578134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.578134 (E_RNA) where: Base-Base interactions energy: -563.577 where: short stacking energy: -254.344 Base-Backbone interact. energy: 1.119 local terms energy: -262.120261 where: bonds (distance) C4'-P energy: -56.814 bonds (distance) P-C4' energy: -50.273 flat angles C4'-P-C4' energy: -50.389 flat angles P-C4'-P energy: -29.530 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: 5, replica: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -760.874516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.874516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.874516 (E_RNA) where: Base-Base interactions energy: -518.774 where: short stacking energy: -221.591 Base-Backbone interact. energy: -1.441 local terms energy: -240.658966 where: bonds (distance) C4'-P energy: -49.473 bonds (distance) P-C4' energy: -40.501 flat angles C4'-P-C4' energy: -47.456 flat angles P-C4'-P energy: -37.633 tors. eta vs tors. theta energy: -65.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -664.292668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.292668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.292668 (E_RNA) where: Base-Base interactions energy: -442.906 where: short stacking energy: -187.249 Base-Backbone interact. energy: -0.617 local terms energy: -220.769671 where: bonds (distance) C4'-P energy: -49.181 bonds (distance) P-C4' energy: -52.933 flat angles C4'-P-C4' energy: -45.568 flat angles P-C4'-P energy: -30.271 tors. eta vs tors. theta energy: -42.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -573.689889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.689889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.689889 (E_RNA) where: Base-Base interactions energy: -368.127 where: short stacking energy: -150.140 Base-Backbone interact. energy: -1.601 local terms energy: -203.962006 where: bonds (distance) C4'-P energy: -53.725 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -48.482 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -35.618 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: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -471.351589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.351589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.351589 (E_RNA) where: Base-Base interactions energy: -291.377 where: short stacking energy: -144.783 Base-Backbone interact. energy: 0.185 local terms energy: -180.159492 where: bonds (distance) C4'-P energy: -36.869 bonds (distance) P-C4' energy: -53.169 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -24.318 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: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -418.660868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.660868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.660868 (E_RNA) where: Base-Base interactions energy: -248.104 where: short stacking energy: -124.509 Base-Backbone interact. energy: -1.823 local terms energy: -168.733965 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -47.353 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -13.956 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: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -222.178966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.178966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.178966 (E_RNA) where: Base-Base interactions energy: -85.349 where: short stacking energy: -73.792 Base-Backbone interact. energy: 1.352 local terms energy: -138.182702 where: bonds (distance) C4'-P energy: -45.556 bonds (distance) P-C4' energy: -42.134 flat angles C4'-P-C4' energy: -36.897 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: 5.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -943.103477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.103477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.103477 (E_RNA) where: Base-Base interactions energy: -642.377 where: short stacking energy: -287.878 Base-Backbone interact. energy: -0.215 local terms energy: -300.510993 where: bonds (distance) C4'-P energy: -57.033 bonds (distance) P-C4' energy: -51.498 flat angles C4'-P-C4' energy: -58.373 flat angles P-C4'-P energy: -44.710 tors. eta vs tors. theta energy: -88.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -879.411186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.411186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.411186 (E_RNA) where: Base-Base interactions energy: -622.724 where: short stacking energy: -285.732 Base-Backbone interact. energy: -1.083 local terms energy: -255.603499 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -46.558 flat angles C4'-P-C4' energy: -57.569 flat angles P-C4'-P energy: -38.153 tors. eta vs tors. theta energy: -78.004 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: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -812.314704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.314704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.314704 (E_RNA) where: Base-Base interactions energy: -559.026 where: short stacking energy: -245.433 Base-Backbone interact. energy: -0.470 local terms energy: -252.818031 where: bonds (distance) C4'-P energy: -50.458 bonds (distance) P-C4' energy: -48.958 flat angles C4'-P-C4' energy: -52.697 flat angles P-C4'-P energy: -35.672 tors. eta vs tors. theta energy: -65.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -814.192277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.192277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.192277 (E_RNA) where: Base-Base interactions energy: -565.535 where: short stacking energy: -244.712 Base-Backbone interact. energy: -1.562 local terms energy: -247.094855 where: bonds (distance) C4'-P energy: -49.225 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -56.250 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -66.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -758.967124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.967124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.967124 (E_RNA) where: Base-Base interactions energy: -518.056 where: short stacking energy: -227.399 Base-Backbone interact. energy: -0.552 local terms energy: -240.359250 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -48.552 flat angles C4'-P-C4' energy: -55.803 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -61.553 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: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -646.056832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.056832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.056832 (E_RNA) where: Base-Base interactions energy: -429.926 where: short stacking energy: -165.908 Base-Backbone interact. energy: -0.344 local terms energy: -215.786046 where: bonds (distance) C4'-P energy: -44.228 bonds (distance) P-C4' energy: -51.959 flat angles C4'-P-C4' energy: -48.484 flat angles P-C4'-P energy: -38.653 tors. eta vs tors. theta energy: -32.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -519.544451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.544451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.544451 (E_RNA) where: Base-Base interactions energy: -331.202 where: short stacking energy: -166.331 Base-Backbone interact. energy: -0.288 local terms energy: -188.055285 where: bonds (distance) C4'-P energy: -38.359 bonds (distance) P-C4' energy: -45.877 flat angles C4'-P-C4' energy: -44.077 flat angles P-C4'-P energy: -29.089 tors. eta vs tors. theta energy: -30.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -441.415335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.415335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.415335 (E_RNA) where: Base-Base interactions energy: -262.921 where: short stacking energy: -126.404 Base-Backbone interact. energy: -1.660 local terms energy: -176.833986 where: bonds (distance) C4'-P energy: -51.043 bonds (distance) P-C4' energy: -52.132 flat angles C4'-P-C4' energy: -38.998 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -18.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -495.102197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.102197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.102197 (E_RNA) where: Base-Base interactions energy: -297.946 where: short stacking energy: -134.694 Base-Backbone interact. energy: -2.020 local terms energy: -195.136473 where: bonds (distance) C4'-P energy: -43.316 bonds (distance) P-C4' energy: -49.802 flat angles C4'-P-C4' energy: -47.330 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -28.992 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: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -232.342580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.342580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.342580 (E_RNA) where: Base-Base interactions energy: -78.050 where: short stacking energy: -57.613 Base-Backbone interact. energy: 2.348 local terms energy: -156.640498 where: bonds (distance) C4'-P energy: -46.043 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -44.189 flat angles P-C4'-P energy: -24.405 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: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -934.817736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.817736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.817736 (E_RNA) where: Base-Base interactions energy: -645.023 where: short stacking energy: -290.022 Base-Backbone interact. energy: -0.165 local terms energy: -289.629203 where: bonds (distance) C4'-P energy: -53.638 bonds (distance) P-C4' energy: -49.058 flat angles C4'-P-C4' energy: -56.379 flat angles P-C4'-P energy: -40.928 tors. eta vs tors. theta energy: -89.626 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: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -892.615650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.615650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.615650 (E_RNA) where: Base-Base interactions energy: -611.113 where: short stacking energy: -265.968 Base-Backbone interact. energy: -1.073 local terms energy: -280.428959 where: bonds (distance) C4'-P energy: -55.420 bonds (distance) P-C4' energy: -59.690 flat angles C4'-P-C4' energy: -52.170 flat angles P-C4'-P energy: -39.215 tors. eta vs tors. theta energy: -73.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -836.013871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.013871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.013871 (E_RNA) where: Base-Base interactions energy: -588.154 where: short stacking energy: -251.693 Base-Backbone interact. energy: -0.863 local terms energy: -246.996778 where: bonds (distance) C4'-P energy: -45.093 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -50.977 flat angles P-C4'-P energy: -33.509 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: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -819.746327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.746327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.746327 (E_RNA) where: Base-Base interactions energy: -561.666 where: short stacking energy: -253.086 Base-Backbone interact. energy: -1.146 local terms energy: -256.934298 where: bonds (distance) C4'-P energy: -48.482 bonds (distance) P-C4' energy: -44.920 flat angles C4'-P-C4' energy: -59.760 flat angles P-C4'-P energy: -34.867 tors. eta vs tors. theta energy: -68.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -774.786329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.786329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.786329 (E_RNA) where: Base-Base interactions energy: -523.677 where: short stacking energy: -221.220 Base-Backbone interact. energy: -1.658 local terms energy: -249.451567 where: bonds (distance) C4'-P energy: -45.215 bonds (distance) P-C4' energy: -47.315 flat angles C4'-P-C4' energy: -53.387 flat angles P-C4'-P energy: -38.236 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: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -618.441920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.441920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.441920 (E_RNA) where: Base-Base interactions energy: -399.537 where: short stacking energy: -205.613 Base-Backbone interact. energy: 0.449 local terms energy: -219.353336 where: bonds (distance) C4'-P energy: -40.131 bonds (distance) P-C4' energy: -43.893 flat angles C4'-P-C4' energy: -51.745 flat angles P-C4'-P energy: -35.473 tors. eta vs tors. theta energy: -48.112 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: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -473.457977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.457977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.457977 (E_RNA) where: Base-Base interactions energy: -287.915 where: short stacking energy: -154.165 Base-Backbone interact. energy: -0.566 local terms energy: -184.977498 where: bonds (distance) C4'-P energy: -42.838 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -42.179 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -32.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -489.292109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.292109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.292109 (E_RNA) where: Base-Base interactions energy: -318.548 where: short stacking energy: -135.890 Base-Backbone interact. energy: -1.318 local terms energy: -169.425820 where: bonds (distance) C4'-P energy: -45.245 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -29.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -476.573378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.573378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.573378 (E_RNA) where: Base-Base interactions energy: -290.615 where: short stacking energy: -138.760 Base-Backbone interact. energy: 0.094 local terms energy: -186.052330 where: bonds (distance) C4'-P energy: -36.216 bonds (distance) P-C4' energy: -46.565 flat angles C4'-P-C4' energy: -44.483 flat angles P-C4'-P energy: -33.682 tors. eta vs tors. theta energy: -25.107 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: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -239.405230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.405230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.405230 (E_RNA) where: Base-Base interactions energy: -95.423 where: short stacking energy: -84.609 Base-Backbone interact. energy: 0.751 local terms energy: -144.732891 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -43.336 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -7.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -930.693064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.693064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.693064 (E_RNA) where: Base-Base interactions energy: -645.034 where: short stacking energy: -283.140 Base-Backbone interact. energy: -1.408 local terms energy: -284.251244 where: bonds (distance) C4'-P energy: -53.672 bonds (distance) P-C4' energy: -54.925 flat angles C4'-P-C4' energy: -53.457 flat angles P-C4'-P energy: -35.994 tors. eta vs tors. theta energy: -86.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -880.152976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.152976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.152976 (E_RNA) where: Base-Base interactions energy: -607.143 where: short stacking energy: -256.796 Base-Backbone interact. energy: -1.667 local terms energy: -271.342912 where: bonds (distance) C4'-P energy: -51.642 bonds (distance) P-C4' energy: -47.355 flat angles C4'-P-C4' energy: -58.458 flat angles P-C4'-P energy: -37.921 tors. eta vs tors. theta energy: -75.967 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: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -832.204796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.204796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.204796 (E_RNA) where: Base-Base interactions energy: -566.508 where: short stacking energy: -258.072 Base-Backbone interact. energy: -0.392 local terms energy: -265.304847 where: bonds (distance) C4'-P energy: -47.392 bonds (distance) P-C4' energy: -49.696 flat angles C4'-P-C4' energy: -51.283 flat angles P-C4'-P energy: -40.207 tors. eta vs tors. theta energy: -76.726 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: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -812.764295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.764295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.764295 (E_RNA) where: Base-Base interactions energy: -573.611 where: short stacking energy: -248.440 Base-Backbone interact. energy: -1.270 local terms energy: -237.883691 where: bonds (distance) C4'-P energy: -46.303 bonds (distance) P-C4' energy: -35.183 flat angles C4'-P-C4' energy: -54.046 flat angles P-C4'-P energy: -34.235 tors. eta vs tors. theta energy: -68.117 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: 391 Temperature: 1.100000 Total energy: -805.732806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.732806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.732806 (E_RNA) where: Base-Base interactions energy: -552.606 where: short stacking energy: -244.489 Base-Backbone interact. energy: -1.785 local terms energy: -251.341634 where: bonds (distance) C4'-P energy: -47.295 bonds (distance) P-C4' energy: -46.621 flat angles C4'-P-C4' energy: -57.722 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -65.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -638.281478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.281478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.281478 (E_RNA) where: Base-Base interactions energy: -417.148 where: short stacking energy: -206.615 Base-Backbone interact. energy: -0.442 local terms energy: -220.691918 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -41.655 flat angles P-C4'-P energy: -35.990 tors. eta vs tors. theta energy: -53.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -465.409446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.409446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.409446 (E_RNA) where: Base-Base interactions energy: -274.175 where: short stacking energy: -128.675 Base-Backbone interact. energy: -0.559 local terms energy: -190.676263 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -52.359 flat angles C4'-P-C4' energy: -39.198 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -33.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -485.010714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.010714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.010714 (E_RNA) where: Base-Base interactions energy: -301.057 where: short stacking energy: -126.953 Base-Backbone interact. energy: -0.766 local terms energy: -183.188321 where: bonds (distance) C4'-P energy: -44.003 bonds (distance) P-C4' energy: -41.240 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -34.396 tors. eta vs tors. theta energy: -18.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -462.543311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.543311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.543311 (E_RNA) where: Base-Base interactions energy: -276.923 where: short stacking energy: -121.339 Base-Backbone interact. energy: -0.952 local terms energy: -184.668583 where: bonds (distance) C4'-P energy: -44.157 bonds (distance) P-C4' energy: -46.714 flat angles C4'-P-C4' energy: -45.440 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -20.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -228.487100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.487100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.487100 (E_RNA) where: Base-Base interactions energy: -84.148 where: short stacking energy: -72.674 Base-Backbone interact. energy: -0.971 local terms energy: -143.368848 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: 3.204 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: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -921.936014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.936014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.936014 (E_RNA) where: Base-Base interactions energy: -645.228 where: short stacking energy: -273.261 Base-Backbone interact. energy: -0.132 local terms energy: -276.576233 where: bonds (distance) C4'-P energy: -55.214 bonds (distance) P-C4' energy: -46.211 flat angles C4'-P-C4' energy: -54.336 flat angles P-C4'-P energy: -35.663 tors. eta vs tors. theta energy: -85.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -895.110288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.110288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.110288 (E_RNA) where: Base-Base interactions energy: -617.538 where: short stacking energy: -263.106 Base-Backbone interact. energy: 1.793 local terms energy: -279.365481 where: bonds (distance) C4'-P energy: -55.628 bonds (distance) P-C4' energy: -47.724 flat angles C4'-P-C4' energy: -57.880 flat angles P-C4'-P energy: -38.193 tors. eta vs tors. theta energy: -79.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -855.258867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.258867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.258867 (E_RNA) where: Base-Base interactions energy: -579.866 where: short stacking energy: -236.173 Base-Backbone interact. energy: -1.793 local terms energy: -273.599694 where: bonds (distance) C4'-P energy: -48.450 bonds (distance) P-C4' energy: -56.857 flat angles C4'-P-C4' energy: -57.329 flat angles P-C4'-P energy: -44.932 tors. eta vs tors. theta energy: -66.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -791.360700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.360700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.360700 (E_RNA) where: Base-Base interactions energy: -542.168 where: short stacking energy: -238.226 Base-Backbone interact. energy: -1.398 local terms energy: -247.794252 where: bonds (distance) C4'-P energy: -48.228 bonds (distance) P-C4' energy: -50.866 flat angles C4'-P-C4' energy: -52.684 flat angles P-C4'-P energy: -33.852 tors. eta vs tors. theta energy: -62.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -788.349940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.349940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.349940 (E_RNA) where: Base-Base interactions energy: -531.084 where: short stacking energy: -241.121 Base-Backbone interact. energy: 3.421 local terms energy: -260.687503 where: bonds (distance) C4'-P energy: -52.164 bonds (distance) P-C4' energy: -51.138 flat angles C4'-P-C4' energy: -48.030 flat angles P-C4'-P energy: -40.535 tors. eta vs tors. theta energy: -68.821 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: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -661.554550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.554550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.554550 (E_RNA) where: Base-Base interactions energy: -429.811 where: short stacking energy: -209.952 Base-Backbone interact. energy: -0.012 local terms energy: -231.731937 where: bonds (distance) C4'-P energy: -54.491 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -52.989 flat angles P-C4'-P energy: -31.369 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: 7, replica: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -515.148517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.148517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.148517 (E_RNA) where: Base-Base interactions energy: -329.160 where: short stacking energy: -151.920 Base-Backbone interact. energy: 0.649 local terms energy: -186.637954 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -45.387 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -30.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -465.621698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.621698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.621698 (E_RNA) where: Base-Base interactions energy: -286.290 where: short stacking energy: -139.297 Base-Backbone interact. energy: -1.220 local terms energy: -178.111437 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -39.885 flat angles C4'-P-C4' energy: -47.527 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -25.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -486.588406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.588406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.588406 (E_RNA) where: Base-Base interactions energy: -318.062 where: short stacking energy: -140.200 Base-Backbone interact. energy: 1.720 local terms energy: -170.245480 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -40.409 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -19.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -228.998888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.998888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.998888 (E_RNA) where: Base-Base interactions energy: -94.222 where: short stacking energy: -67.872 Base-Backbone interact. energy: 0.235 local terms energy: -135.012545 where: bonds (distance) C4'-P energy: -39.796 bonds (distance) P-C4' energy: -49.273 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -0.185 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: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -920.134811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.134811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.134811 (E_RNA) where: Base-Base interactions energy: -630.073 where: short stacking energy: -285.128 Base-Backbone interact. energy: -0.600 local terms energy: -289.461892 where: bonds (distance) C4'-P energy: -61.168 bonds (distance) P-C4' energy: -51.950 flat angles C4'-P-C4' energy: -51.903 flat angles P-C4'-P energy: -38.797 tors. eta vs tors. theta energy: -85.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -902.179226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.179226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.179226 (E_RNA) where: Base-Base interactions energy: -628.053 where: short stacking energy: -260.331 Base-Backbone interact. energy: -0.656 local terms energy: -273.469749 where: bonds (distance) C4'-P energy: -47.988 bonds (distance) P-C4' energy: -57.138 flat angles C4'-P-C4' energy: -58.821 flat angles P-C4'-P energy: -32.943 tors. eta vs tors. theta energy: -76.580 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: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -864.824546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.824546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.824546 (E_RNA) where: Base-Base interactions energy: -600.264 where: short stacking energy: -252.337 Base-Backbone interact. energy: -0.429 local terms energy: -264.131059 where: bonds (distance) C4'-P energy: -48.596 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -58.599 flat angles P-C4'-P energy: -37.137 tors. eta vs tors. theta energy: -74.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -804.423417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.423417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.423417 (E_RNA) where: Base-Base interactions energy: -559.705 where: short stacking energy: -222.231 Base-Backbone interact. energy: -0.170 local terms energy: -244.548399 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -55.715 flat angles C4'-P-C4' energy: -49.542 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -60.419 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: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -771.154296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.154296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.154296 (E_RNA) where: Base-Base interactions energy: -518.275 where: short stacking energy: -228.083 Base-Backbone interact. energy: -0.091 local terms energy: -252.787994 where: bonds (distance) C4'-P energy: -51.386 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -54.734 flat angles P-C4'-P energy: -40.370 tors. eta vs tors. theta energy: -66.349 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: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -586.919571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.919571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.919571 (E_RNA) where: Base-Base interactions energy: -384.794 where: short stacking energy: -186.799 Base-Backbone interact. energy: 1.622 local terms energy: -203.747271 where: bonds (distance) C4'-P energy: -43.044 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -41.185 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -45.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -529.508441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.508441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.508441 (E_RNA) where: Base-Base interactions energy: -337.272 where: short stacking energy: -159.698 Base-Backbone interact. energy: -0.732 local terms energy: -191.504636 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -35.922 flat angles C4'-P-C4' energy: -44.316 flat angles P-C4'-P energy: -35.923 tors. eta vs tors. theta energy: -30.920 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: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -486.034138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.034138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.034138 (E_RNA) where: Base-Base interactions energy: -274.597 where: short stacking energy: -130.332 Base-Backbone interact. energy: -0.027 local terms energy: -211.410602 where: bonds (distance) C4'-P energy: -49.056 bonds (distance) P-C4' energy: -52.494 flat angles C4'-P-C4' energy: -47.655 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -29.735 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: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -446.308760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.308760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.308760 (E_RNA) where: Base-Base interactions energy: -273.138 where: short stacking energy: -127.544 Base-Backbone interact. energy: 0.427 local terms energy: -173.597497 where: bonds (distance) C4'-P energy: -41.717 bonds (distance) P-C4' energy: -51.107 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -19.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -231.091527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.091527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.091527 (E_RNA) where: Base-Base interactions energy: -103.706 where: short stacking energy: -70.103 Base-Backbone interact. energy: 5.365 local terms energy: -132.750955 where: bonds (distance) C4'-P energy: -38.194 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -7.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -940.118011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.118011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.118011 (E_RNA) where: Base-Base interactions energy: -645.207 where: short stacking energy: -298.905 Base-Backbone interact. energy: -0.091 local terms energy: -294.819901 where: bonds (distance) C4'-P energy: -46.232 bonds (distance) P-C4' energy: -49.084 flat angles C4'-P-C4' energy: -60.372 flat angles P-C4'-P energy: -46.912 tors. eta vs tors. theta energy: -92.220 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: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -902.896074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.896074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.896074 (E_RNA) where: Base-Base interactions energy: -643.379 where: short stacking energy: -270.369 Base-Backbone interact. energy: -1.261 local terms energy: -258.256090 where: bonds (distance) C4'-P energy: -46.290 bonds (distance) P-C4' energy: -47.808 flat angles C4'-P-C4' energy: -53.266 flat angles P-C4'-P energy: -32.142 tors. eta vs tors. theta energy: -78.750 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: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -869.983400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.983400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.983400 (E_RNA) where: Base-Base interactions energy: -596.485 where: short stacking energy: -265.139 Base-Backbone interact. energy: -0.703 local terms energy: -272.794568 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -51.813 flat angles C4'-P-C4' energy: -59.529 flat angles P-C4'-P energy: -43.592 tors. eta vs tors. theta energy: -74.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -810.853148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.853148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.853148 (E_RNA) where: Base-Base interactions energy: -560.380 where: short stacking energy: -241.454 Base-Backbone interact. energy: -2.363 local terms energy: -248.109591 where: bonds (distance) C4'-P energy: -43.761 bonds (distance) P-C4' energy: -46.902 flat angles C4'-P-C4' energy: -51.020 flat angles P-C4'-P energy: -40.141 tors. eta vs tors. theta energy: -66.286 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: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -781.560848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.560848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.560848 (E_RNA) where: Base-Base interactions energy: -541.817 where: short stacking energy: -230.764 Base-Backbone interact. energy: -0.769 local terms energy: -238.974294 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -51.533 flat angles C4'-P-C4' energy: -41.706 flat angles P-C4'-P energy: -37.592 tors. eta vs tors. theta energy: -62.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -619.399128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.399128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.399128 (E_RNA) where: Base-Base interactions energy: -412.876 where: short stacking energy: -187.026 Base-Backbone interact. energy: 2.457 local terms energy: -208.980226 where: bonds (distance) C4'-P energy: -35.590 bonds (distance) P-C4' energy: -54.076 flat angles C4'-P-C4' energy: -50.507 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -518.083458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.083458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.083458 (E_RNA) where: Base-Base interactions energy: -322.378 where: short stacking energy: -164.029 Base-Backbone interact. energy: -0.123 local terms energy: -195.582158 where: bonds (distance) C4'-P energy: -44.797 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -51.710 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -27.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -489.308205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.308205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.308205 (E_RNA) where: Base-Base interactions energy: -315.354 where: short stacking energy: -135.700 Base-Backbone interact. energy: 0.705 local terms energy: -174.659158 where: bonds (distance) C4'-P energy: -40.837 bonds (distance) P-C4' energy: -48.008 flat angles C4'-P-C4' energy: -39.277 flat angles P-C4'-P energy: -26.934 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: 9, replica: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -475.252721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.252721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.252721 (E_RNA) where: Base-Base interactions energy: -294.325 where: short stacking energy: -151.838 Base-Backbone interact. energy: -0.255 local terms energy: -180.672015 where: bonds (distance) C4'-P energy: -34.476 bonds (distance) P-C4' energy: -52.994 flat angles C4'-P-C4' energy: -44.513 flat angles P-C4'-P energy: -22.782 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: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -220.386583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.386583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.386583 (E_RNA) where: Base-Base interactions energy: -57.959 where: short stacking energy: -45.970 Base-Backbone interact. energy: 2.698 local terms energy: -165.125404 where: bonds (distance) C4'-P energy: -43.329 bonds (distance) P-C4' energy: -52.007 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -1.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -949.691748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.691748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.691748 (E_RNA) where: Base-Base interactions energy: -652.537 where: short stacking energy: -298.727 Base-Backbone interact. energy: -1.265 local terms energy: -295.889439 where: bonds (distance) C4'-P energy: -51.934 bonds (distance) P-C4' energy: -46.119 flat angles C4'-P-C4' energy: -62.552 flat angles P-C4'-P energy: -42.200 tors. eta vs tors. theta energy: -93.085 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: 395 Temperature: 0.950000 Total energy: -889.792385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.792385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.792385 (E_RNA) where: Base-Base interactions energy: -624.268 where: short stacking energy: -256.256 Base-Backbone interact. energy: 0.158 local terms energy: -265.682738 where: bonds (distance) C4'-P energy: -37.447 bonds (distance) P-C4' energy: -53.608 flat angles C4'-P-C4' energy: -60.749 flat angles P-C4'-P energy: -42.592 tors. eta vs tors. theta energy: -71.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -881.431568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.431568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.431568 (E_RNA) where: Base-Base interactions energy: -599.405 where: short stacking energy: -250.049 Base-Backbone interact. energy: -0.525 local terms energy: -281.502268 where: bonds (distance) C4'-P energy: -52.789 bonds (distance) P-C4' energy: -55.671 flat angles C4'-P-C4' energy: -62.163 flat angles P-C4'-P energy: -33.466 tors. eta vs tors. theta energy: -77.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -823.499086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.499086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.499086 (E_RNA) where: Base-Base interactions energy: -566.758 where: short stacking energy: -242.091 Base-Backbone interact. energy: -2.048 local terms energy: -254.692838 where: bonds (distance) C4'-P energy: -48.332 bonds (distance) P-C4' energy: -47.656 flat angles C4'-P-C4' energy: -54.743 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -72.714 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: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -777.450441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.450441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.450441 (E_RNA) where: Base-Base interactions energy: -534.059 where: short stacking energy: -226.041 Base-Backbone interact. energy: -1.804 local terms energy: -241.587384 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -45.834 flat angles C4'-P-C4' energy: -53.063 flat angles P-C4'-P energy: -35.773 tors. eta vs tors. theta energy: -65.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -583.220032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.220032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.220032 (E_RNA) where: Base-Base interactions energy: -369.667 where: short stacking energy: -173.985 Base-Backbone interact. energy: 0.651 local terms energy: -214.204036 where: bonds (distance) C4'-P energy: -51.747 bonds (distance) P-C4' energy: -34.874 flat angles C4'-P-C4' energy: -55.228 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -38.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -510.454240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.454240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.454240 (E_RNA) where: Base-Base interactions energy: -318.102 where: short stacking energy: -164.994 Base-Backbone interact. energy: -0.483 local terms energy: -191.868788 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -48.956 flat angles C4'-P-C4' energy: -44.771 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -40.154 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: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -503.793161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.793161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.793161 (E_RNA) where: Base-Base interactions energy: -323.607 where: short stacking energy: -155.582 Base-Backbone interact. energy: 0.259 local terms energy: -180.444685 where: bonds (distance) C4'-P energy: -33.343 bonds (distance) P-C4' energy: -42.147 flat angles C4'-P-C4' energy: -46.490 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -32.172 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: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -459.393294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.393294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.393294 (E_RNA) where: Base-Base interactions energy: -281.108 where: short stacking energy: -146.134 Base-Backbone interact. energy: -1.069 local terms energy: -177.215872 where: bonds (distance) C4'-P energy: -38.658 bonds (distance) P-C4' energy: -49.201 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -37.014 tors. eta vs tors. theta energy: -28.182 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: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -244.083211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.083211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.083211 (E_RNA) where: Base-Base interactions energy: -97.015 where: short stacking energy: -58.407 Base-Backbone interact. energy: 0.936 local terms energy: -148.004209 where: bonds (distance) C4'-P energy: -49.308 bonds (distance) P-C4' energy: -36.761 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: 8.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -929.586153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.586153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.586153 (E_RNA) where: Base-Base interactions energy: -637.899 where: short stacking energy: -287.074 Base-Backbone interact. energy: -0.685 local terms energy: -291.002982 where: bonds (distance) C4'-P energy: -48.949 bonds (distance) P-C4' energy: -52.169 flat angles C4'-P-C4' energy: -57.523 flat angles P-C4'-P energy: -41.591 tors. eta vs tors. theta energy: -90.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -886.408534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.408534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.408534 (E_RNA) where: Base-Base interactions energy: -633.254 where: short stacking energy: -267.553 Base-Backbone interact. energy: 0.103 local terms energy: -253.258023 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -47.003 flat angles C4'-P-C4' energy: -51.265 flat angles P-C4'-P energy: -36.704 tors. eta vs tors. theta energy: -73.129 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: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -870.935882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.935882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.935882 (E_RNA) where: Base-Base interactions energy: -609.474 where: short stacking energy: -262.195 Base-Backbone interact. energy: -1.015 local terms energy: -260.447804 where: bonds (distance) C4'-P energy: -50.184 bonds (distance) P-C4' energy: -47.438 flat angles C4'-P-C4' energy: -53.051 flat angles P-C4'-P energy: -37.556 tors. eta vs tors. theta energy: -72.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -789.740617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.740617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.740617 (E_RNA) where: Base-Base interactions energy: -542.106 where: short stacking energy: -244.650 Base-Backbone interact. energy: -0.722 local terms energy: -246.912294 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -52.025 flat angles C4'-P-C4' energy: -61.492 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -71.082 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: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -751.351060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.351060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.351060 (E_RNA) where: Base-Base interactions energy: -512.833 where: short stacking energy: -203.646 Base-Backbone interact. energy: -1.616 local terms energy: -236.902076 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -46.316 flat angles C4'-P-C4' energy: -46.383 flat angles P-C4'-P energy: -42.109 tors. eta vs tors. theta energy: -58.795 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: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -658.952129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.952129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.952129 (E_RNA) where: Base-Base interactions energy: -453.953 where: short stacking energy: -198.940 Base-Backbone interact. energy: -0.526 local terms energy: -204.472881 where: bonds (distance) C4'-P energy: -44.045 bonds (distance) P-C4' energy: -48.712 flat angles C4'-P-C4' energy: -50.703 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -39.882 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: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -523.595593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.595593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.595593 (E_RNA) where: Base-Base interactions energy: -322.899 where: short stacking energy: -156.437 Base-Backbone interact. energy: 1.460 local terms energy: -202.156699 where: bonds (distance) C4'-P energy: -49.703 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -51.668 flat angles P-C4'-P energy: -29.866 tors. eta vs tors. theta energy: -28.362 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: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -464.433740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.433740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.433740 (E_RNA) where: Base-Base interactions energy: -289.059 where: short stacking energy: -127.119 Base-Backbone interact. energy: -2.316 local terms energy: -173.059159 where: bonds (distance) C4'-P energy: -41.959 bonds (distance) P-C4' energy: -45.885 flat angles C4'-P-C4' energy: -39.651 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -24.485 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: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -486.394481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.394481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.394481 (E_RNA) where: Base-Base interactions energy: -294.851 where: short stacking energy: -145.968 Base-Backbone interact. energy: -1.170 local terms energy: -190.373091 where: bonds (distance) C4'-P energy: -42.877 bonds (distance) P-C4' energy: -44.444 flat angles C4'-P-C4' energy: -39.453 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -34.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -238.987084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.987084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.987084 (E_RNA) where: Base-Base interactions energy: -93.934 where: short stacking energy: -79.246 Base-Backbone interact. energy: -0.700 local terms energy: -144.352231 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -46.980 flat angles C4'-P-C4' energy: -41.073 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: 1.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -937.836013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.836013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.836013 (E_RNA) where: Base-Base interactions energy: -647.298 where: short stacking energy: -290.899 Base-Backbone interact. energy: -0.579 local terms energy: -289.959361 where: bonds (distance) C4'-P energy: -46.839 bonds (distance) P-C4' energy: -53.695 flat angles C4'-P-C4' energy: -63.221 flat angles P-C4'-P energy: -38.866 tors. eta vs tors. theta energy: -87.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -879.886746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.886746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.886746 (E_RNA) where: Base-Base interactions energy: -605.438 where: short stacking energy: -268.529 Base-Backbone interact. energy: -0.956 local terms energy: -273.492190 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -51.952 flat angles C4'-P-C4' energy: -51.500 flat angles P-C4'-P energy: -42.918 tors. eta vs tors. theta energy: -79.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -861.410241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.410241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.410241 (E_RNA) where: Base-Base interactions energy: -599.337 where: short stacking energy: -254.493 Base-Backbone interact. energy: -0.410 local terms energy: -261.663169 where: bonds (distance) C4'-P energy: -45.047 bonds (distance) P-C4' energy: -49.851 flat angles C4'-P-C4' energy: -57.296 flat angles P-C4'-P energy: -36.040 tors. eta vs tors. theta energy: -73.429 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: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -792.786879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.786879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.786879 (E_RNA) where: Base-Base interactions energy: -542.274 where: short stacking energy: -245.302 Base-Backbone interact. energy: -1.395 local terms energy: -249.117713 where: bonds (distance) C4'-P energy: -39.928 bonds (distance) P-C4' energy: -48.082 flat angles C4'-P-C4' energy: -53.745 flat angles P-C4'-P energy: -42.187 tors. eta vs tors. theta energy: -65.176 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: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -793.050820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.050820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.050820 (E_RNA) where: Base-Base interactions energy: -554.113 where: short stacking energy: -215.060 Base-Backbone interact. energy: -1.154 local terms energy: -237.783591 where: bonds (distance) C4'-P energy: -44.757 bonds (distance) P-C4' energy: -52.046 flat angles C4'-P-C4' energy: -48.086 flat angles P-C4'-P energy: -39.000 tors. eta vs tors. theta energy: -53.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -591.759757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.759757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.759757 (E_RNA) where: Base-Base interactions energy: -397.184 where: short stacking energy: -179.416 Base-Backbone interact. energy: -3.282 local terms energy: -191.293358 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -55.054 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -34.843 tors. eta vs tors. theta energy: -28.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -522.630211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.630211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.630211 (E_RNA) where: Base-Base interactions energy: -327.290 where: short stacking energy: -150.065 Base-Backbone interact. energy: -0.991 local terms energy: -194.349779 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -48.606 flat angles P-C4'-P energy: -29.771 tors. eta vs tors. theta energy: -26.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -491.754056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.754056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.754056 (E_RNA) where: Base-Base interactions energy: -308.224 where: short stacking energy: -141.295 Base-Backbone interact. energy: -0.900 local terms energy: -182.630341 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -40.743 flat angles C4'-P-C4' energy: -41.288 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -29.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -403.625038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.625038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.625038 (E_RNA) where: Base-Base interactions energy: -222.041 where: short stacking energy: -132.556 Base-Backbone interact. energy: -0.007 local terms energy: -181.576514 where: bonds (distance) C4'-P energy: -36.336 bonds (distance) P-C4' energy: -41.390 flat angles C4'-P-C4' energy: -46.129 flat angles P-C4'-P energy: -39.058 tors. eta vs tors. theta energy: -18.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -226.616518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.616518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.616518 (E_RNA) where: Base-Base interactions energy: -101.393 where: short stacking energy: -73.145 Base-Backbone interact. energy: 6.265 local terms energy: -131.488519 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -44.685 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: 2.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -948.341053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.341053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.341053 (E_RNA) where: Base-Base interactions energy: -654.070 where: short stacking energy: -288.336 Base-Backbone interact. energy: -0.492 local terms energy: -293.779650 where: bonds (distance) C4'-P energy: -53.590 bonds (distance) P-C4' energy: -49.651 flat angles C4'-P-C4' energy: -63.410 flat angles P-C4'-P energy: -38.049 tors. eta vs tors. theta energy: -89.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -888.737503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.737503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.737503 (E_RNA) where: Base-Base interactions energy: -633.566 where: short stacking energy: -256.056 Base-Backbone interact. energy: -0.726 local terms energy: -254.445626 where: bonds (distance) C4'-P energy: -49.868 bonds (distance) P-C4' energy: -47.663 flat angles C4'-P-C4' energy: -57.226 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -65.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -862.471947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.471947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.471947 (E_RNA) where: Base-Base interactions energy: -595.094 where: short stacking energy: -254.249 Base-Backbone interact. energy: -0.209 local terms energy: -267.168861 where: bonds (distance) C4'-P energy: -45.100 bonds (distance) P-C4' energy: -50.965 flat angles C4'-P-C4' energy: -55.823 flat angles P-C4'-P energy: -42.271 tors. eta vs tors. theta energy: -73.009 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: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -787.967007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.967007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.967007 (E_RNA) where: Base-Base interactions energy: -533.493 where: short stacking energy: -219.127 Base-Backbone interact. energy: -1.258 local terms energy: -253.216447 where: bonds (distance) C4'-P energy: -46.728 bonds (distance) P-C4' energy: -49.408 flat angles C4'-P-C4' energy: -54.861 flat angles P-C4'-P energy: -35.805 tors. eta vs tors. theta energy: -66.415 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: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -773.306640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.306640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.306640 (E_RNA) where: Base-Base interactions energy: -543.509 where: short stacking energy: -219.850 Base-Backbone interact. energy: 2.048 local terms energy: -231.845462 where: bonds (distance) C4'-P energy: -41.611 bonds (distance) P-C4' energy: -48.736 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -38.814 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: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -624.064347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.064347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.064347 (E_RNA) where: Base-Base interactions energy: -404.877 where: short stacking energy: -182.554 Base-Backbone interact. energy: 0.364 local terms energy: -219.551145 where: bonds (distance) C4'-P energy: -46.350 bonds (distance) P-C4' energy: -52.344 flat angles C4'-P-C4' energy: -49.069 flat angles P-C4'-P energy: -31.958 tors. eta vs tors. theta energy: -39.830 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: 398 Temperature: 1.200000 Total energy: -535.833490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.833490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.833490 (E_RNA) where: Base-Base interactions energy: -333.883 where: short stacking energy: -167.833 Base-Backbone interact. energy: -0.663 local terms energy: -201.287573 where: bonds (distance) C4'-P energy: -46.267 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -51.941 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -32.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -490.905464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.905464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.905464 (E_RNA) where: Base-Base interactions energy: -296.743 where: short stacking energy: -145.034 Base-Backbone interact. energy: -2.043 local terms energy: -192.119861 where: bonds (distance) C4'-P energy: -54.593 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -42.079 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -22.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -432.385190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.385190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.385190 (E_RNA) where: Base-Base interactions energy: -261.454 where: short stacking energy: -123.474 Base-Backbone interact. energy: -1.880 local terms energy: -169.051431 where: bonds (distance) C4'-P energy: -41.386 bonds (distance) P-C4' energy: -45.747 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -32.727 tors. eta vs tors. theta energy: -18.544 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: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -239.495113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.495113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.495113 (E_RNA) where: Base-Base interactions energy: -78.265 where: short stacking energy: -66.799 Base-Backbone interact. energy: -0.804 local terms energy: -160.426216 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -36.821 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -10.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -931.653369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.653369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.653369 (E_RNA) where: Base-Base interactions energy: -641.844 where: short stacking energy: -276.026 Base-Backbone interact. energy: -0.009 local terms energy: -289.800878 where: bonds (distance) C4'-P energy: -46.657 bonds (distance) P-C4' energy: -52.961 flat angles C4'-P-C4' energy: -58.140 flat angles P-C4'-P energy: -40.398 tors. eta vs tors. theta energy: -91.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -876.892133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.892133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.892133 (E_RNA) where: Base-Base interactions energy: -601.784 where: short stacking energy: -251.039 Base-Backbone interact. energy: 0.017 local terms energy: -275.125737 where: bonds (distance) C4'-P energy: -53.640 bonds (distance) P-C4' energy: -49.179 flat angles C4'-P-C4' energy: -58.218 flat angles P-C4'-P energy: -36.674 tors. eta vs tors. theta energy: -77.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -859.734771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.734771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.734771 (E_RNA) where: Base-Base interactions energy: -589.500 where: short stacking energy: -247.395 Base-Backbone interact. energy: -0.378 local terms energy: -269.856830 where: bonds (distance) C4'-P energy: -50.155 bonds (distance) P-C4' energy: -48.531 flat angles C4'-P-C4' energy: -48.197 flat angles P-C4'-P energy: -45.253 tors. eta vs tors. theta energy: -77.721 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: 399 Temperature: 1.050000 Total energy: -819.041357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.041357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.041357 (E_RNA) where: Base-Base interactions energy: -559.549 where: short stacking energy: -224.252 Base-Backbone interact. energy: 0.527 local terms energy: -260.019095 where: bonds (distance) C4'-P energy: -47.814 bonds (distance) P-C4' energy: -50.938 flat angles C4'-P-C4' energy: -55.188 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -71.386 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: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -770.802521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.802521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.802521 (E_RNA) where: Base-Base interactions energy: -532.585 where: short stacking energy: -235.475 Base-Backbone interact. energy: -1.439 local terms energy: -236.778631 where: bonds (distance) C4'-P energy: -44.563 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -51.141 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -61.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -662.095884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.095884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.095884 (E_RNA) where: Base-Base interactions energy: -430.137 where: short stacking energy: -190.721 Base-Backbone interact. energy: -1.761 local terms energy: -230.197866 where: bonds (distance) C4'-P energy: -47.785 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -56.427 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -553.971581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.971581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.971581 (E_RNA) where: Base-Base interactions energy: -338.203 where: short stacking energy: -153.890 Base-Backbone interact. energy: -0.491 local terms energy: -215.277756 where: bonds (distance) C4'-P energy: -43.188 bonds (distance) P-C4' energy: -55.258 flat angles C4'-P-C4' energy: -52.432 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -36.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -527.315269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.315269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.315269 (E_RNA) where: Base-Base interactions energy: -335.145 where: short stacking energy: -170.907 Base-Backbone interact. energy: 2.072 local terms energy: -194.242111 where: bonds (distance) C4'-P energy: -43.338 bonds (distance) P-C4' energy: -42.458 flat angles C4'-P-C4' energy: -47.577 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -33.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -435.926518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.926518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.926518 (E_RNA) where: Base-Base interactions energy: -260.531 where: short stacking energy: -128.393 Base-Backbone interact. energy: -0.663 local terms energy: -174.732861 where: bonds (distance) C4'-P energy: -43.554 bonds (distance) P-C4' energy: -43.426 flat angles C4'-P-C4' energy: -41.111 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -23.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -264.422153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.422153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.422153 (E_RNA) where: Base-Base interactions energy: -105.198 where: short stacking energy: -85.597 Base-Backbone interact. energy: -1.762 local terms energy: -157.461604 where: bonds (distance) C4'-P energy: -40.874 bonds (distance) P-C4' energy: -48.832 flat angles C4'-P-C4' energy: -38.487 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -6.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -942.171858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.171858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.171858 (E_RNA) where: Base-Base interactions energy: -646.787 where: short stacking energy: -285.567 Base-Backbone interact. energy: -0.598 local terms energy: -294.787378 where: bonds (distance) C4'-P energy: -54.664 bonds (distance) P-C4' energy: -51.250 flat angles C4'-P-C4' energy: -56.718 flat angles P-C4'-P energy: -42.656 tors. eta vs tors. theta energy: -89.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -902.464892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.464892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.464892 (E_RNA) where: Base-Base interactions energy: -631.632 where: short stacking energy: -267.845 Base-Backbone interact. energy: -1.950 local terms energy: -268.883353 where: bonds (distance) C4'-P energy: -49.239 bonds (distance) P-C4' energy: -41.944 flat angles C4'-P-C4' energy: -61.274 flat angles P-C4'-P energy: -35.493 tors. eta vs tors. theta energy: -80.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -852.267815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.267815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.267815 (E_RNA) where: Base-Base interactions energy: -581.519 where: short stacking energy: -262.649 Base-Backbone interact. energy: -3.202 local terms energy: -267.547042 where: bonds (distance) C4'-P energy: -48.062 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -58.713 flat angles P-C4'-P energy: -33.961 tors. eta vs tors. theta energy: -79.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -846.315809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.315809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.315809 (E_RNA) where: Base-Base interactions energy: -590.888 where: short stacking energy: -244.839 Base-Backbone interact. energy: 0.709 local terms energy: -256.136742 where: bonds (distance) C4'-P energy: -43.569 bonds (distance) P-C4' energy: -46.667 flat angles C4'-P-C4' energy: -52.103 flat angles P-C4'-P energy: -35.670 tors. eta vs tors. theta energy: -78.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -786.908832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.908832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.908832 (E_RNA) where: Base-Base interactions energy: -550.286 where: short stacking energy: -245.991 Base-Backbone interact. energy: -1.755 local terms energy: -234.868255 where: bonds (distance) C4'-P energy: -43.666 bonds (distance) P-C4' energy: -35.749 flat angles C4'-P-C4' energy: -51.858 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: -72.942 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: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -622.985418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.985418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.985418 (E_RNA) where: Base-Base interactions energy: -411.563 where: short stacking energy: -186.608 Base-Backbone interact. energy: -1.681 local terms energy: -209.741074 where: bonds (distance) C4'-P energy: -38.399 bonds (distance) P-C4' energy: -49.949 flat angles C4'-P-C4' energy: -47.296 flat angles P-C4'-P energy: -33.006 tors. eta vs tors. theta energy: -41.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -555.004513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.004513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.004513 (E_RNA) where: Base-Base interactions energy: -343.764 where: short stacking energy: -150.608 Base-Backbone interact. energy: -0.654 local terms energy: -210.586738 where: bonds (distance) C4'-P energy: -44.650 bonds (distance) P-C4' energy: -52.854 flat angles C4'-P-C4' energy: -51.428 flat angles P-C4'-P energy: -37.795 tors. eta vs tors. theta energy: -23.860 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: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -507.628844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.628844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.628844 (E_RNA) where: Base-Base interactions energy: -311.703 where: short stacking energy: -152.515 Base-Backbone interact. energy: -0.310 local terms energy: -195.616358 where: bonds (distance) C4'-P energy: -52.309 bonds (distance) P-C4' energy: -50.558 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -28.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -441.041916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.041916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.041916 (E_RNA) where: Base-Base interactions energy: -279.778 where: short stacking energy: -141.204 Base-Backbone interact. energy: 2.226 local terms energy: -163.489663 where: bonds (distance) C4'-P energy: -32.898 bonds (distance) P-C4' energy: -48.455 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -24.010 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: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -236.878310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.878310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.878310 (E_RNA) where: Base-Base interactions energy: -102.885 where: short stacking energy: -60.625 Base-Backbone interact. energy: -2.063 local terms energy: -131.930063 where: bonds (distance) C4'-P energy: -36.739 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: 6.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -935.299644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.299644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.299644 (E_RNA) where: Base-Base interactions energy: -648.302 where: short stacking energy: -286.124 Base-Backbone interact. energy: -0.384 local terms energy: -286.613902 where: bonds (distance) C4'-P energy: -51.362 bonds (distance) P-C4' energy: -53.436 flat angles C4'-P-C4' energy: -52.157 flat angles P-C4'-P energy: -39.945 tors. eta vs tors. theta energy: -89.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -890.514581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.514581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.514581 (E_RNA) where: Base-Base interactions energy: -616.699 where: short stacking energy: -264.504 Base-Backbone interact. energy: -0.999 local terms energy: -272.815917 where: bonds (distance) C4'-P energy: -54.669 bonds (distance) P-C4' energy: -52.283 flat angles C4'-P-C4' energy: -57.903 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -76.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -838.088697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.088697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.088697 (E_RNA) where: Base-Base interactions energy: -579.071 where: short stacking energy: -249.080 Base-Backbone interact. energy: -0.894 local terms energy: -258.123424 where: bonds (distance) C4'-P energy: -45.557 bonds (distance) P-C4' energy: -51.723 flat angles C4'-P-C4' energy: -57.316 flat angles P-C4'-P energy: -32.259 tors. eta vs tors. theta energy: -71.268 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: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -834.563008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.563008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.563008 (E_RNA) where: Base-Base interactions energy: -581.107 where: short stacking energy: -253.216 Base-Backbone interact. energy: -1.093 local terms energy: -252.362577 where: bonds (distance) C4'-P energy: -52.062 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -46.677 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -77.560 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: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -781.447149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.447149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.447149 (E_RNA) where: Base-Base interactions energy: -530.499 where: short stacking energy: -230.312 Base-Backbone interact. energy: -0.796 local terms energy: -250.151415 where: bonds (distance) C4'-P energy: -47.520 bonds (distance) P-C4' energy: -48.819 flat angles C4'-P-C4' energy: -54.512 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -67.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -659.681622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.681622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.681622 (E_RNA) where: Base-Base interactions energy: -425.945 where: short stacking energy: -188.108 Base-Backbone interact. energy: -0.421 local terms energy: -233.315612 where: bonds (distance) C4'-P energy: -50.914 bonds (distance) P-C4' energy: -48.450 flat angles C4'-P-C4' energy: -53.890 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -499.811466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.811466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.811466 (E_RNA) where: Base-Base interactions energy: -301.568 where: short stacking energy: -154.235 Base-Backbone interact. energy: -0.687 local terms energy: -197.556541 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -42.829 flat angles C4'-P-C4' energy: -47.050 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -44.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -512.075760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.075760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.075760 (E_RNA) where: Base-Base interactions energy: -334.155 where: short stacking energy: -150.419 Base-Backbone interact. energy: -0.816 local terms energy: -177.104885 where: bonds (distance) C4'-P energy: -35.538 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -44.958 flat angles P-C4'-P energy: -35.971 tors. eta vs tors. theta energy: -28.194 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: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -452.140814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.140814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.140814 (E_RNA) where: Base-Base interactions energy: -281.832 where: short stacking energy: -125.938 Base-Backbone interact. energy: -0.048 local terms energy: -170.261157 where: bonds (distance) C4'-P energy: -54.601 bonds (distance) P-C4' energy: -36.099 flat angles C4'-P-C4' energy: -49.182 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -18.133 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: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -295.662877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.662877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.662877 (E_RNA) where: Base-Base interactions energy: -165.221 where: short stacking energy: -79.908 Base-Backbone interact. energy: 0.576 local terms energy: -131.017932 where: bonds (distance) C4'-P energy: -36.080 bonds (distance) P-C4' energy: -34.540 flat angles C4'-P-C4' energy: -36.361 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: 5.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -935.762667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.762667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.762667 (E_RNA) where: Base-Base interactions energy: -648.837 where: short stacking energy: -288.221 Base-Backbone interact. energy: -1.232 local terms energy: -285.693155 where: bonds (distance) C4'-P energy: -50.293 bonds (distance) P-C4' energy: -48.392 flat angles C4'-P-C4' energy: -55.911 flat angles P-C4'-P energy: -41.573 tors. eta vs tors. theta energy: -89.525 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: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -880.959658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.959658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.959658 (E_RNA) where: Base-Base interactions energy: -619.456 where: short stacking energy: -254.592 Base-Backbone interact. energy: -0.519 local terms energy: -260.984786 where: bonds (distance) C4'-P energy: -45.060 bonds (distance) P-C4' energy: -46.552 flat angles C4'-P-C4' energy: -60.000 flat angles P-C4'-P energy: -36.748 tors. eta vs tors. theta energy: -72.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -860.246939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.246939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.246939 (E_RNA) where: Base-Base interactions energy: -595.346 where: short stacking energy: -250.685 Base-Backbone interact. energy: -1.823 local terms energy: -263.078374 where: bonds (distance) C4'-P energy: -49.865 bonds (distance) P-C4' energy: -46.944 flat angles C4'-P-C4' energy: -57.235 flat angles P-C4'-P energy: -39.145 tors. eta vs tors. theta energy: -69.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -837.691232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.691232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.691232 (E_RNA) where: Base-Base interactions energy: -569.203 where: short stacking energy: -249.802 Base-Backbone interact. energy: -0.128 local terms energy: -268.360191 where: bonds (distance) C4'-P energy: -47.237 bonds (distance) P-C4' energy: -54.314 flat angles C4'-P-C4' energy: -55.889 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -77.821 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: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -790.445419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.445419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.445419 (E_RNA) where: Base-Base interactions energy: -556.781 where: short stacking energy: -244.893 Base-Backbone interact. energy: -2.344 local terms energy: -231.320005 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -57.429 flat angles C4'-P-C4' energy: -54.837 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -64.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -587.824279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.824279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.824279 (E_RNA) where: Base-Base interactions energy: -385.935 where: short stacking energy: -176.966 Base-Backbone interact. energy: 2.401 local terms energy: -204.290538 where: bonds (distance) C4'-P energy: -47.313 bonds (distance) P-C4' energy: -41.289 flat angles C4'-P-C4' energy: -51.249 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -36.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -557.993334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.993334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.993334 (E_RNA) where: Base-Base interactions energy: -347.258 where: short stacking energy: -151.693 Base-Backbone interact. energy: -1.421 local terms energy: -209.314515 where: bonds (distance) C4'-P energy: -51.232 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -54.041 flat angles P-C4'-P energy: -38.190 tors. eta vs tors. theta energy: -27.256 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: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -486.616647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.616647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.616647 (E_RNA) where: Base-Base interactions energy: -285.560 where: short stacking energy: -148.317 Base-Backbone interact. energy: -1.365 local terms energy: -199.690819 where: bonds (distance) C4'-P energy: -43.483 bonds (distance) P-C4' energy: -51.256 flat angles C4'-P-C4' energy: -48.119 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -22.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -342.395353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.395353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.395353 (E_RNA) where: Base-Base interactions energy: -162.031 where: short stacking energy: -98.220 Base-Backbone interact. energy: -0.836 local terms energy: -179.528524 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -44.292 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -16.389 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: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -418.047802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.047802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.047802 (E_RNA) where: Base-Base interactions energy: -251.983 where: short stacking energy: -98.245 Base-Backbone interact. energy: -3.292 local terms energy: -162.772592 where: bonds (distance) C4'-P energy: -46.407 bonds (distance) P-C4' energy: -48.514 flat angles C4'-P-C4' energy: -36.411 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -5.569 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: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -940.280654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.280654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.280654 (E_RNA) where: Base-Base interactions energy: -639.944 where: short stacking energy: -282.105 Base-Backbone interact. energy: -1.626 local terms energy: -298.710763 where: bonds (distance) C4'-P energy: -54.694 bonds (distance) P-C4' energy: -48.112 flat angles C4'-P-C4' energy: -61.450 flat angles P-C4'-P energy: -44.888 tors. eta vs tors. theta energy: -89.568 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: 403 Temperature: 0.950000 Total energy: -877.908459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.908459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.908459 (E_RNA) where: Base-Base interactions energy: -624.804 where: short stacking energy: -253.160 Base-Backbone interact. energy: -0.127 local terms energy: -252.976875 where: bonds (distance) C4'-P energy: -45.054 bonds (distance) P-C4' energy: -55.210 flat angles C4'-P-C4' energy: -59.432 flat angles P-C4'-P energy: -33.399 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: 3, replica: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -851.290794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.290794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.290794 (E_RNA) where: Base-Base interactions energy: -583.907 where: short stacking energy: -249.718 Base-Backbone interact. energy: 0.625 local terms energy: -268.008600 where: bonds (distance) C4'-P energy: -51.697 bonds (distance) P-C4' energy: -52.672 flat angles C4'-P-C4' energy: -54.926 flat angles P-C4'-P energy: -34.948 tors. eta vs tors. theta energy: -73.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -833.682144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.682144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.682144 (E_RNA) where: Base-Base interactions energy: -567.591 where: short stacking energy: -250.435 Base-Backbone interact. energy: -1.076 local terms energy: -265.015003 where: bonds (distance) C4'-P energy: -45.291 bonds (distance) P-C4' energy: -49.724 flat angles C4'-P-C4' energy: -60.227 flat angles P-C4'-P energy: -40.606 tors. eta vs tors. theta energy: -69.167 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: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -787.858292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.858292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.858292 (E_RNA) where: Base-Base interactions energy: -528.254 where: short stacking energy: -239.187 Base-Backbone interact. energy: -0.134 local terms energy: -259.470679 where: bonds (distance) C4'-P energy: -54.444 bonds (distance) P-C4' energy: -48.341 flat angles C4'-P-C4' energy: -54.729 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -73.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -621.718270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.718270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.718270 (E_RNA) where: Base-Base interactions energy: -398.494 where: short stacking energy: -167.635 Base-Backbone interact. energy: -0.715 local terms energy: -222.509292 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -56.962 flat angles C4'-P-C4' energy: -50.393 flat angles P-C4'-P energy: -36.199 tors. eta vs tors. theta energy: -37.550 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: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -523.915740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.915740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.915740 (E_RNA) where: Base-Base interactions energy: -318.411 where: short stacking energy: -147.592 Base-Backbone interact. energy: 1.624 local terms energy: -207.128971 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -53.073 flat angles C4'-P-C4' energy: -47.891 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -27.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -529.635086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.635086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.635086 (E_RNA) where: Base-Base interactions energy: -328.838 where: short stacking energy: -158.134 Base-Backbone interact. energy: -1.964 local terms energy: -198.833373 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -46.712 flat angles C4'-P-C4' energy: -55.627 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -30.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -353.399869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.399869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.399869 (E_RNA) where: Base-Base interactions energy: -196.550 where: short stacking energy: -98.959 Base-Backbone interact. energy: 0.548 local terms energy: -157.398003 where: bonds (distance) C4'-P energy: -36.391 bonds (distance) P-C4' energy: -48.162 flat angles C4'-P-C4' energy: -37.308 flat angles P-C4'-P energy: -31.807 tors. eta vs tors. theta energy: -3.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -448.611700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.611700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.611700 (E_RNA) where: Base-Base interactions energy: -287.384 where: short stacking energy: -125.867 Base-Backbone interact. energy: -1.442 local terms energy: -159.784861 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -37.978 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -10.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -937.559507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.559507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.559507 (E_RNA) where: Base-Base interactions energy: -647.936 where: short stacking energy: -286.155 Base-Backbone interact. energy: -0.209 local terms energy: -289.414260 where: bonds (distance) C4'-P energy: -47.351 bonds (distance) P-C4' energy: -47.411 flat angles C4'-P-C4' energy: -57.882 flat angles P-C4'-P energy: -46.605 tors. eta vs tors. theta energy: -90.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -881.370380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.370380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.370380 (E_RNA) where: Base-Base interactions energy: -610.789 where: short stacking energy: -258.215 Base-Backbone interact. energy: 0.845 local terms energy: -271.426562 where: bonds (distance) C4'-P energy: -50.785 bonds (distance) P-C4' energy: -52.170 flat angles C4'-P-C4' energy: -62.467 flat angles P-C4'-P energy: -34.099 tors. eta vs tors. theta energy: -71.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -888.413083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.413083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.413083 (E_RNA) where: Base-Base interactions energy: -611.510 where: short stacking energy: -268.876 Base-Backbone interact. energy: -1.167 local terms energy: -275.736601 where: bonds (distance) C4'-P energy: -42.578 bonds (distance) P-C4' energy: -51.546 flat angles C4'-P-C4' energy: -58.434 flat angles P-C4'-P energy: -40.214 tors. eta vs tors. theta energy: -82.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -824.039210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.039210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.039210 (E_RNA) where: Base-Base interactions energy: -570.520 where: short stacking energy: -254.988 Base-Backbone interact. energy: -1.223 local terms energy: -252.296453 where: bonds (distance) C4'-P energy: -47.265 bonds (distance) P-C4' energy: -48.954 flat angles C4'-P-C4' energy: -52.374 flat angles P-C4'-P energy: -39.414 tors. eta vs tors. theta energy: -64.289 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: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -769.594361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.594361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.594361 (E_RNA) where: Base-Base interactions energy: -511.471 where: short stacking energy: -217.816 Base-Backbone interact. energy: -1.154 local terms energy: -256.969657 where: bonds (distance) C4'-P energy: -49.724 bonds (distance) P-C4' energy: -57.374 flat angles C4'-P-C4' energy: -54.763 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -61.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -624.974841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.974841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.974841 (E_RNA) where: Base-Base interactions energy: -417.129 where: short stacking energy: -182.444 Base-Backbone interact. energy: 0.557 local terms energy: -208.402084 where: bonds (distance) C4'-P energy: -48.673 bonds (distance) P-C4' energy: -40.519 flat angles C4'-P-C4' energy: -57.870 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -33.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -604.770269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.770269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.770269 (E_RNA) where: Base-Base interactions energy: -405.187 where: short stacking energy: -184.669 Base-Backbone interact. energy: -0.635 local terms energy: -198.947418 where: bonds (distance) C4'-P energy: -35.351 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -42.083 flat angles P-C4'-P energy: -37.343 tors. eta vs tors. theta energy: -41.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -473.454560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.454560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.454560 (E_RNA) where: Base-Base interactions energy: -300.446 where: short stacking energy: -144.377 Base-Backbone interact. energy: -0.637 local terms energy: -172.371734 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -37.639 flat angles C4'-P-C4' energy: -44.794 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -23.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -468.333991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.333991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.333991 (E_RNA) where: Base-Base interactions energy: -289.929 where: short stacking energy: -137.952 Base-Backbone interact. energy: -2.094 local terms energy: -176.310938 where: bonds (distance) C4'-P energy: -34.284 bonds (distance) P-C4' energy: -51.272 flat angles C4'-P-C4' energy: -43.357 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -22.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -348.795378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.795378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.795378 (E_RNA) where: Base-Base interactions energy: -182.836 where: short stacking energy: -96.710 Base-Backbone interact. energy: -0.493 local terms energy: -165.466582 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -51.228 flat angles C4'-P-C4' energy: -42.861 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -6.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -927.902786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.902786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.902786 (E_RNA) where: Base-Base interactions energy: -634.497 where: short stacking energy: -291.608 Base-Backbone interact. energy: -1.780 local terms energy: -291.624993 where: bonds (distance) C4'-P energy: -49.486 bonds (distance) P-C4' energy: -49.801 flat angles C4'-P-C4' energy: -60.402 flat angles P-C4'-P energy: -41.009 tors. eta vs tors. theta energy: -90.926 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: 405 Temperature: 0.950000 Total energy: -886.352810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.352810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.352810 (E_RNA) where: Base-Base interactions energy: -617.591 where: short stacking energy: -260.623 Base-Backbone interact. energy: -2.686 local terms energy: -266.075792 where: bonds (distance) C4'-P energy: -42.643 bonds (distance) P-C4' energy: -48.488 flat angles C4'-P-C4' energy: -58.484 flat angles P-C4'-P energy: -36.628 tors. eta vs tors. theta energy: -79.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -869.574634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.574634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.574634 (E_RNA) where: Base-Base interactions energy: -610.407 where: short stacking energy: -265.832 Base-Backbone interact. energy: 0.160 local terms energy: -259.327390 where: bonds (distance) C4'-P energy: -43.115 bonds (distance) P-C4' energy: -56.935 flat angles C4'-P-C4' energy: -47.959 flat angles P-C4'-P energy: -37.376 tors. eta vs tors. theta energy: -73.942 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: 405 Temperature: 1.050000 Total energy: -811.984150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.984150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.984150 (E_RNA) where: Base-Base interactions energy: -560.795 where: short stacking energy: -230.493 Base-Backbone interact. energy: -1.105 local terms energy: -250.084843 where: bonds (distance) C4'-P energy: -38.448 bonds (distance) P-C4' energy: -55.473 flat angles C4'-P-C4' energy: -55.282 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -66.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -824.871124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.871124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.871124 (E_RNA) where: Base-Base interactions energy: -568.871 where: short stacking energy: -258.310 Base-Backbone interact. energy: -1.746 local terms energy: -254.254147 where: bonds (distance) C4'-P energy: -45.524 bonds (distance) P-C4' energy: -38.625 flat angles C4'-P-C4' energy: -56.701 flat angles P-C4'-P energy: -35.011 tors. eta vs tors. theta energy: -78.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -649.189613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.189613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.189613 (E_RNA) where: Base-Base interactions energy: -427.486 where: short stacking energy: -185.901 Base-Backbone interact. energy: -0.816 local terms energy: -220.887599 where: bonds (distance) C4'-P energy: -46.819 bonds (distance) P-C4' energy: -54.191 flat angles C4'-P-C4' energy: -40.137 flat angles P-C4'-P energy: -32.440 tors. eta vs tors. theta energy: -47.301 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: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -573.829535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.829535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.829535 (E_RNA) where: Base-Base interactions energy: -378.102 where: short stacking energy: -179.142 Base-Backbone interact. energy: -0.169 local terms energy: -195.558541 where: bonds (distance) C4'-P energy: -42.954 bonds (distance) P-C4' energy: -38.699 flat angles C4'-P-C4' energy: -50.380 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -41.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -487.668055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.668055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.668055 (E_RNA) where: Base-Base interactions energy: -301.375 where: short stacking energy: -127.223 Base-Backbone interact. energy: -1.171 local terms energy: -185.122501 where: bonds (distance) C4'-P energy: -43.623 bonds (distance) P-C4' energy: -42.138 flat angles C4'-P-C4' energy: -48.806 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -20.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -449.232041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.232041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.232041 (E_RNA) where: Base-Base interactions energy: -257.682 where: short stacking energy: -120.086 Base-Backbone interact. energy: -0.357 local terms energy: -191.192983 where: bonds (distance) C4'-P energy: -46.792 bonds (distance) P-C4' energy: -49.825 flat angles C4'-P-C4' energy: -42.851 flat angles P-C4'-P energy: -35.973 tors. eta vs tors. theta energy: -15.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -333.472939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.472939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.472939 (E_RNA) where: Base-Base interactions energy: -194.440 where: short stacking energy: -104.917 Base-Backbone interact. energy: 0.202 local terms energy: -139.235382 where: bonds (distance) C4'-P energy: -37.371 bonds (distance) P-C4' energy: -42.772 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -12.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -935.000427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.000427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.000427 (E_RNA) where: Base-Base interactions energy: -663.273 where: short stacking energy: -285.238 Base-Backbone interact. energy: -0.141 local terms energy: -271.585602 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -54.823 flat angles P-C4'-P energy: -44.566 tors. eta vs tors. theta energy: -82.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -892.583948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.583948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.583948 (E_RNA) where: Base-Base interactions energy: -624.138 where: short stacking energy: -265.794 Base-Backbone interact. energy: -1.189 local terms energy: -267.256819 where: bonds (distance) C4'-P energy: -45.526 bonds (distance) P-C4' energy: -47.937 flat angles C4'-P-C4' energy: -56.367 flat angles P-C4'-P energy: -40.878 tors. eta vs tors. theta energy: -76.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -878.063700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.063700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.063700 (E_RNA) where: Base-Base interactions energy: -606.106 where: short stacking energy: -250.933 Base-Backbone interact. energy: -1.166 local terms energy: -270.791971 where: bonds (distance) C4'-P energy: -49.840 bonds (distance) P-C4' energy: -43.561 flat angles C4'-P-C4' energy: -62.111 flat angles P-C4'-P energy: -42.505 tors. eta vs tors. theta energy: -72.774 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: 406 Temperature: 1.050000 Total energy: -808.620878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.620878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.620878 (E_RNA) where: Base-Base interactions energy: -555.072 where: short stacking energy: -239.500 Base-Backbone interact. energy: 2.184 local terms energy: -255.733640 where: bonds (distance) C4'-P energy: -43.286 bonds (distance) P-C4' energy: -52.297 flat angles C4'-P-C4' energy: -52.237 flat angles P-C4'-P energy: -35.961 tors. eta vs tors. theta energy: -71.953 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: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -663.471829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.471829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.471829 (E_RNA) where: Base-Base interactions energy: -431.690 where: short stacking energy: -186.437 Base-Backbone interact. energy: -0.694 local terms energy: -231.087557 where: bonds (distance) C4'-P energy: -41.821 bonds (distance) P-C4' energy: -49.372 flat angles C4'-P-C4' energy: -56.582 flat angles P-C4'-P energy: -32.992 tors. eta vs tors. theta energy: -50.320 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: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -766.012602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.012602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.012602 (E_RNA) where: Base-Base interactions energy: -519.414 where: short stacking energy: -219.886 Base-Backbone interact. energy: -1.648 local terms energy: -244.949923 where: bonds (distance) C4'-P energy: -49.200 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -50.994 flat angles P-C4'-P energy: -32.491 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: 7, replica: 4 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -606.189603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.189603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.189603 (E_RNA) where: Base-Base interactions energy: -401.590 where: short stacking energy: -178.108 Base-Backbone interact. energy: -1.528 local terms energy: -203.072191 where: bonds (distance) C4'-P energy: -52.022 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -40.320 flat angles P-C4'-P energy: -41.171 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -490.808786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.808786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.808786 (E_RNA) where: Base-Base interactions energy: -316.072 where: short stacking energy: -138.643 Base-Backbone interact. energy: -1.596 local terms energy: -173.140373 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -46.776 flat angles C4'-P-C4' energy: -40.694 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -31.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -376.850620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.850620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.850620 (E_RNA) where: Base-Base interactions energy: -194.025 where: short stacking energy: -103.824 Base-Backbone interact. energy: -0.094 local terms energy: -182.731787 where: bonds (distance) C4'-P energy: -43.534 bonds (distance) P-C4' energy: -45.745 flat angles C4'-P-C4' energy: -43.329 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -22.142 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: 406 Temperature: 1.350000 Total energy: -393.343950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.343950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.343950 (E_RNA) where: Base-Base interactions energy: -244.496 where: short stacking energy: -113.195 Base-Backbone interact. energy: -0.828 local terms energy: -148.019965 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -38.646 flat angles C4'-P-C4' energy: -38.694 flat angles P-C4'-P energy: -27.869 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: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -912.964394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.964394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.964394 (E_RNA) where: Base-Base interactions energy: -642.576 where: short stacking energy: -278.226 Base-Backbone interact. energy: -0.391 local terms energy: -269.998032 where: bonds (distance) C4'-P energy: -47.727 bonds (distance) P-C4' energy: -45.482 flat angles C4'-P-C4' energy: -58.935 flat angles P-C4'-P energy: -32.388 tors. eta vs tors. theta energy: -85.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -894.369019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.369019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.369019 (E_RNA) where: Base-Base interactions energy: -638.360 where: short stacking energy: -266.273 Base-Backbone interact. energy: -1.536 local terms energy: -254.472728 where: bonds (distance) C4'-P energy: -47.984 bonds (distance) P-C4' energy: -39.585 flat angles C4'-P-C4' energy: -51.132 flat angles P-C4'-P energy: -33.655 tors. eta vs tors. theta energy: -82.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -864.687479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.687479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.687479 (E_RNA) where: Base-Base interactions energy: -586.674 where: short stacking energy: -247.628 Base-Backbone interact. energy: -1.400 local terms energy: -276.613736 where: bonds (distance) C4'-P energy: -51.911 bonds (distance) P-C4' energy: -53.080 flat angles C4'-P-C4' energy: -63.713 flat angles P-C4'-P energy: -34.478 tors. eta vs tors. theta energy: -73.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -801.520080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.520080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.520080 (E_RNA) where: Base-Base interactions energy: -550.842 where: short stacking energy: -230.209 Base-Backbone interact. energy: 0.051 local terms energy: -250.729330 where: bonds (distance) C4'-P energy: -49.041 bonds (distance) P-C4' energy: -46.910 flat angles C4'-P-C4' energy: -53.733 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -68.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -678.055328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.055328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.055328 (E_RNA) where: Base-Base interactions energy: -428.455 where: short stacking energy: -194.674 Base-Backbone interact. energy: -0.236 local terms energy: -249.364283 where: bonds (distance) C4'-P energy: -57.123 bonds (distance) P-C4' energy: -56.067 flat angles C4'-P-C4' energy: -49.805 flat angles P-C4'-P energy: -32.071 tors. eta vs tors. theta energy: -54.298 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: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -756.789893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.789893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.789893 (E_RNA) where: Base-Base interactions energy: -529.079 where: short stacking energy: -244.739 Base-Backbone interact. energy: -1.220 local terms energy: -226.490912 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -47.171 flat angles P-C4'-P energy: -34.494 tors. eta vs tors. theta energy: -73.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -583.541881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.541881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.541881 (E_RNA) where: Base-Base interactions energy: -383.948 where: short stacking energy: -167.081 Base-Backbone interact. energy: 0.626 local terms energy: -200.219759 where: bonds (distance) C4'-P energy: -52.949 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -44.348 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -35.895 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: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -505.014667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.014667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.014667 (E_RNA) where: Base-Base interactions energy: -310.582 where: short stacking energy: -152.347 Base-Backbone interact. energy: 3.232 local terms energy: -197.664386 where: bonds (distance) C4'-P energy: -38.542 bonds (distance) P-C4' energy: -46.893 flat angles C4'-P-C4' energy: -43.503 flat angles P-C4'-P energy: -32.917 tors. eta vs tors. theta energy: -35.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -352.940653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.940653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.940653 (E_RNA) where: Base-Base interactions energy: -181.634 where: short stacking energy: -88.365 Base-Backbone interact. energy: 0.578 local terms energy: -171.884158 where: bonds (distance) C4'-P energy: -44.575 bonds (distance) P-C4' energy: -47.334 flat angles C4'-P-C4' energy: -36.966 flat angles P-C4'-P energy: -33.059 tors. eta vs tors. theta energy: -9.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -404.460235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.460235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.460235 (E_RNA) where: Base-Base interactions energy: -251.906 where: short stacking energy: -112.270 Base-Backbone interact. energy: -1.249 local terms energy: -151.305507 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -38.050 flat angles C4'-P-C4' energy: -39.067 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -15.799 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: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -922.065623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.065623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.065623 (E_RNA) where: Base-Base interactions energy: -628.948 where: short stacking energy: -275.234 Base-Backbone interact. energy: -0.290 local terms energy: -292.828369 where: bonds (distance) C4'-P energy: -49.338 bonds (distance) P-C4' energy: -55.065 flat angles C4'-P-C4' energy: -63.598 flat angles P-C4'-P energy: -41.660 tors. eta vs tors. theta energy: -83.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -883.319655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.319655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.319655 (E_RNA) where: Base-Base interactions energy: -616.697 where: short stacking energy: -246.718 Base-Backbone interact. energy: -0.603 local terms energy: -266.020317 where: bonds (distance) C4'-P energy: -39.469 bonds (distance) P-C4' energy: -51.733 flat angles C4'-P-C4' energy: -53.215 flat angles P-C4'-P energy: -42.624 tors. eta vs tors. theta energy: -78.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -870.233574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.233574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.233574 (E_RNA) where: Base-Base interactions energy: -604.212 where: short stacking energy: -267.350 Base-Backbone interact. energy: -0.768 local terms energy: -265.252739 where: bonds (distance) C4'-P energy: -53.949 bonds (distance) P-C4' energy: -42.977 flat angles C4'-P-C4' energy: -56.978 flat angles P-C4'-P energy: -39.094 tors. eta vs tors. theta energy: -72.255 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: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -782.630701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.630701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.630701 (E_RNA) where: Base-Base interactions energy: -544.207 where: short stacking energy: -227.881 Base-Backbone interact. energy: -0.272 local terms energy: -238.151260 where: bonds (distance) C4'-P energy: -41.777 bonds (distance) P-C4' energy: -50.872 flat angles C4'-P-C4' energy: -51.633 flat angles P-C4'-P energy: -35.223 tors. eta vs tors. theta energy: -58.647 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: 408 Temperature: 1.100000 Total energy: -793.407619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.407619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.407619 (E_RNA) where: Base-Base interactions energy: -562.699 where: short stacking energy: -245.276 Base-Backbone interact. energy: 5.616 local terms energy: -236.324596 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -41.813 flat angles C4'-P-C4' energy: -50.227 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: -65.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -625.079945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.079945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.079945 (E_RNA) where: Base-Base interactions energy: -414.601 where: short stacking energy: -180.552 Base-Backbone interact. energy: -2.110 local terms energy: -208.369596 where: bonds (distance) C4'-P energy: -42.437 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -51.345 flat angles P-C4'-P energy: -32.294 tors. eta vs tors. theta energy: -42.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -568.847222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.847222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.847222 (E_RNA) where: Base-Base interactions energy: -365.300 where: short stacking energy: -176.145 Base-Backbone interact. energy: 2.413 local terms energy: -205.960741 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -40.511 flat angles C4'-P-C4' energy: -55.985 flat angles P-C4'-P energy: -36.899 tors. eta vs tors. theta energy: -33.951 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: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -509.965353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.965353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.965353 (E_RNA) where: Base-Base interactions energy: -307.207 where: short stacking energy: -142.613 Base-Backbone interact. energy: -0.857 local terms energy: -201.901045 where: bonds (distance) C4'-P energy: -45.294 bonds (distance) P-C4' energy: -48.991 flat angles C4'-P-C4' energy: -43.276 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -34.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -459.431895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.431895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.431895 (E_RNA) where: Base-Base interactions energy: -273.649 where: short stacking energy: -126.304 Base-Backbone interact. energy: -0.575 local terms energy: -185.207918 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -46.605 flat angles C4'-P-C4' energy: -43.555 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -21.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -285.702847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.702847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.702847 (E_RNA) where: Base-Base interactions energy: -138.864 where: short stacking energy: -82.675 Base-Backbone interact. energy: 0.145 local terms energy: -146.983862 where: bonds (distance) C4'-P energy: -40.917 bonds (distance) P-C4' energy: -42.320 flat angles C4'-P-C4' energy: -41.066 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: 0.000 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: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -939.459235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.459235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.459235 (E_RNA) where: Base-Base interactions energy: -655.221 where: short stacking energy: -289.726 Base-Backbone interact. energy: -0.342 local terms energy: -283.896002 where: bonds (distance) C4'-P energy: -51.789 bonds (distance) P-C4' energy: -44.468 flat angles C4'-P-C4' energy: -62.170 flat angles P-C4'-P energy: -36.614 tors. eta vs tors. theta energy: -88.855 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: 2 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -885.683335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.683335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.683335 (E_RNA) where: Base-Base interactions energy: -621.426 where: short stacking energy: -265.361 Base-Backbone interact. energy: -0.653 local terms energy: -263.603663 where: bonds (distance) C4'-P energy: -51.430 bonds (distance) P-C4' energy: -41.586 flat angles C4'-P-C4' energy: -51.040 flat angles P-C4'-P energy: -44.178 tors. eta vs tors. theta energy: -75.370 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: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -861.348359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.348359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.348359 (E_RNA) where: Base-Base interactions energy: -597.796 where: short stacking energy: -269.965 Base-Backbone interact. energy: -0.245 local terms energy: -263.306559 where: bonds (distance) C4'-P energy: -55.710 bonds (distance) P-C4' energy: -43.146 flat angles C4'-P-C4' energy: -51.528 flat angles P-C4'-P energy: -38.077 tors. eta vs tors. theta energy: -74.845 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: 4, replica: 9 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -806.437548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.437548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.437548 (E_RNA) where: Base-Base interactions energy: -547.785 where: short stacking energy: -224.109 Base-Backbone interact. energy: -0.465 local terms energy: -258.187376 where: bonds (distance) C4'-P energy: -43.287 bonds (distance) P-C4' energy: -47.601 flat angles C4'-P-C4' energy: -62.931 flat angles P-C4'-P energy: -37.060 tors. eta vs tors. theta energy: -67.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -809.738444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.738444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.738444 (E_RNA) where: Base-Base interactions energy: -568.136 where: short stacking energy: -245.117 Base-Backbone interact. energy: -0.946 local terms energy: -240.657156 where: bonds (distance) C4'-P energy: -45.713 bonds (distance) P-C4' energy: -37.144 flat angles C4'-P-C4' energy: -54.460 flat angles P-C4'-P energy: -39.581 tors. eta vs tors. theta energy: -63.759 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: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -669.916201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.916201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.916201 (E_RNA) where: Base-Base interactions energy: -427.415 where: short stacking energy: -194.250 Base-Backbone interact. energy: -0.860 local terms energy: -241.640641 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -49.369 flat angles C4'-P-C4' energy: -57.262 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -57.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -613.378788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.378788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.378788 (E_RNA) where: Base-Base interactions energy: -402.170 where: short stacking energy: -193.495 Base-Backbone interact. energy: 4.435 local terms energy: -215.644116 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -46.423 flat angles C4'-P-C4' energy: -45.887 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -52.329 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: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -488.914223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.914223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.914223 (E_RNA) where: Base-Base interactions energy: -299.502 where: short stacking energy: -144.897 Base-Backbone interact. energy: -1.182 local terms energy: -188.229971 where: bonds (distance) C4'-P energy: -45.068 bonds (distance) P-C4' energy: -37.804 flat angles C4'-P-C4' energy: -52.270 flat angles P-C4'-P energy: -31.243 tors. eta vs tors. theta energy: -21.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -437.208115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.208115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.208115 (E_RNA) where: Base-Base interactions energy: -266.356 where: short stacking energy: -142.042 Base-Backbone interact. energy: 1.163 local terms energy: -172.015123 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -46.273 flat angles C4'-P-C4' energy: -38.953 flat angles P-C4'-P energy: -29.814 tors. eta vs tors. theta energy: -22.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -313.932828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.932828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.932828 (E_RNA) where: Base-Base interactions energy: -159.491 where: short stacking energy: -89.551 Base-Backbone interact. energy: -0.693 local terms energy: -153.748493 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -49.386 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -8.153 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: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -925.843133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.843133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.843133 (E_RNA) where: Base-Base interactions energy: -630.094 where: short stacking energy: -275.534 Base-Backbone interact. energy: -0.994 local terms energy: -294.755266 where: bonds (distance) C4'-P energy: -53.891 bonds (distance) P-C4' energy: -47.780 flat angles C4'-P-C4' energy: -59.600 flat angles P-C4'-P energy: -44.049 tors. eta vs tors. theta energy: -89.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -903.371733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.371733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.371733 (E_RNA) where: Base-Base interactions energy: -619.845 where: short stacking energy: -258.249 Base-Backbone interact. energy: -1.162 local terms energy: -282.364865 where: bonds (distance) C4'-P energy: -49.878 bonds (distance) P-C4' energy: -54.200 flat angles C4'-P-C4' energy: -57.154 flat angles P-C4'-P energy: -43.588 tors. eta vs tors. theta energy: -77.545 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: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -825.555778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.555778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.555778 (E_RNA) where: Base-Base interactions energy: -566.201 where: short stacking energy: -239.035 Base-Backbone interact. energy: -1.857 local terms energy: -257.498255 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -41.659 flat angles C4'-P-C4' energy: -57.012 flat angles P-C4'-P energy: -41.833 tors. eta vs tors. theta energy: -71.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -778.259640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.259640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.259640 (E_RNA) where: Base-Base interactions energy: -529.289 where: short stacking energy: -216.698 Base-Backbone interact. energy: -0.465 local terms energy: -248.506069 where: bonds (distance) C4'-P energy: -55.175 bonds (distance) P-C4' energy: -42.277 flat angles C4'-P-C4' energy: -47.605 flat angles P-C4'-P energy: -43.825 tors. eta vs tors. theta energy: -59.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -718.002289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.002289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.002289 (E_RNA) where: Base-Base interactions energy: -489.609 where: short stacking energy: -226.238 Base-Backbone interact. energy: -0.928 local terms energy: -227.464749 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -44.001 flat angles C4'-P-C4' energy: -43.617 flat angles P-C4'-P energy: -33.524 tors. eta vs tors. theta energy: -65.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -739.821469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.821469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.821469 (E_RNA) where: Base-Base interactions energy: -492.234 where: short stacking energy: -204.650 Base-Backbone interact. energy: 3.045 local terms energy: -250.632539 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -53.749 flat angles C4'-P-C4' energy: -58.959 flat angles P-C4'-P energy: -35.615 tors. eta vs tors. theta energy: -62.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -590.088502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.088502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.088502 (E_RNA) where: Base-Base interactions energy: -396.523 where: short stacking energy: -176.784 Base-Backbone interact. energy: 1.682 local terms energy: -195.247819 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -49.240 flat angles C4'-P-C4' energy: -52.796 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -27.547 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: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -509.347527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.347527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.347527 (E_RNA) where: Base-Base interactions energy: -329.802 where: short stacking energy: -149.702 Base-Backbone interact. energy: -0.242 local terms energy: -179.303670 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -45.608 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -28.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -452.761309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.761309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.761309 (E_RNA) where: Base-Base interactions energy: -278.479 where: short stacking energy: -122.481 Base-Backbone interact. energy: 0.567 local terms energy: -174.849082 where: bonds (distance) C4'-P energy: -36.981 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -41.216 flat angles P-C4'-P energy: -35.459 tors. eta vs tors. theta energy: -16.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -309.625961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.625961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.625961 (E_RNA) where: Base-Base interactions energy: -160.367 where: short stacking energy: -100.104 Base-Backbone interact. energy: 1.770 local terms energy: -151.029177 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -45.200 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -6.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -927.403415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.403415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.403415 (E_RNA) where: Base-Base interactions energy: -627.907 where: short stacking energy: -286.609 Base-Backbone interact. energy: -1.628 local terms energy: -297.868733 where: bonds (distance) C4'-P energy: -50.089 bonds (distance) P-C4' energy: -55.883 flat angles C4'-P-C4' energy: -60.455 flat angles P-C4'-P energy: -43.880 tors. eta vs tors. theta energy: -87.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -902.300256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.300256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.300256 (E_RNA) where: Base-Base interactions energy: -610.126 where: short stacking energy: -267.378 Base-Backbone interact. energy: -1.512 local terms energy: -290.662510 where: bonds (distance) C4'-P energy: -49.799 bonds (distance) P-C4' energy: -51.416 flat angles C4'-P-C4' energy: -58.927 flat angles P-C4'-P energy: -47.109 tors. eta vs tors. theta energy: -83.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -840.819543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.819543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.819543 (E_RNA) where: Base-Base interactions energy: -579.128 where: short stacking energy: -260.239 Base-Backbone interact. energy: 0.199 local terms energy: -261.890350 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -47.309 flat angles C4'-P-C4' energy: -61.148 flat angles P-C4'-P energy: -41.768 tors. eta vs tors. theta energy: -68.019 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: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -799.927447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.927447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.927447 (E_RNA) where: Base-Base interactions energy: -543.511 where: short stacking energy: -239.455 Base-Backbone interact. energy: -0.468 local terms energy: -255.948125 where: bonds (distance) C4'-P energy: -48.960 bonds (distance) P-C4' energy: -52.413 flat angles C4'-P-C4' energy: -51.138 flat angles P-C4'-P energy: -37.329 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: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -739.776486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.776486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.776486 (E_RNA) where: Base-Base interactions energy: -496.331 where: short stacking energy: -227.502 Base-Backbone interact. energy: -0.538 local terms energy: -242.907427 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -52.735 flat angles P-C4'-P energy: -34.521 tors. eta vs tors. theta energy: -66.443 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: 411 Temperature: 1.150000 Total energy: -751.377976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.377976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.377976 (E_RNA) where: Base-Base interactions energy: -515.008 where: short stacking energy: -223.581 Base-Backbone interact. energy: -1.043 local terms energy: -235.326508 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -40.696 flat angles C4'-P-C4' energy: -55.455 flat angles P-C4'-P energy: -31.468 tors. eta vs tors. theta energy: -69.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -583.325115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.325115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.325115 (E_RNA) where: Base-Base interactions energy: -365.539 where: short stacking energy: -155.758 Base-Backbone interact. energy: -0.653 local terms energy: -217.133138 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -52.520 flat angles C4'-P-C4' energy: -47.909 flat angles P-C4'-P energy: -40.046 tors. eta vs tors. theta energy: -35.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -542.026019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.026019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.026019 (E_RNA) where: Base-Base interactions energy: -360.091 where: short stacking energy: -160.307 Base-Backbone interact. energy: -2.986 local terms energy: -178.948826 where: bonds (distance) C4'-P energy: -41.020 bonds (distance) P-C4' energy: -43.473 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -33.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -446.949031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.949031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.949031 (E_RNA) where: Base-Base interactions energy: -268.158 where: short stacking energy: -138.996 Base-Backbone interact. energy: 0.249 local terms energy: -179.040292 where: bonds (distance) C4'-P energy: -41.888 bonds (distance) P-C4' energy: -49.852 flat angles C4'-P-C4' energy: -40.858 flat angles P-C4'-P energy: -30.484 tors. eta vs tors. theta energy: -15.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -368.031810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.031810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.031810 (E_RNA) where: Base-Base interactions energy: -217.205 where: short stacking energy: -106.796 Base-Backbone interact. energy: 1.817 local terms energy: -152.644324 where: bonds (distance) C4'-P energy: -43.006 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -21.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -916.480735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.480735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.480735 (E_RNA) where: Base-Base interactions energy: -636.414 where: short stacking energy: -283.050 Base-Backbone interact. energy: -0.896 local terms energy: -279.170983 where: bonds (distance) C4'-P energy: -55.627 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -59.684 flat angles P-C4'-P energy: -39.379 tors. eta vs tors. theta energy: -82.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -916.767384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.767384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.767384 (E_RNA) where: Base-Base interactions energy: -619.146 where: short stacking energy: -269.209 Base-Backbone interact. energy: 0.017 local terms energy: -297.638205 where: bonds (distance) C4'-P energy: -53.562 bonds (distance) P-C4' energy: -59.211 flat angles C4'-P-C4' energy: -59.533 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -90.217 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: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -850.839403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.839403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.839403 (E_RNA) where: Base-Base interactions energy: -601.648 where: short stacking energy: -248.677 Base-Backbone interact. energy: 1.652 local terms energy: -250.843541 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -48.468 flat angles C4'-P-C4' energy: -56.521 flat angles P-C4'-P energy: -35.321 tors. eta vs tors. theta energy: -70.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -810.634264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.634264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.634264 (E_RNA) where: Base-Base interactions energy: -565.738 where: short stacking energy: -239.302 Base-Backbone interact. energy: -0.697 local terms energy: -244.199441 where: bonds (distance) C4'-P energy: -46.836 bonds (distance) P-C4' energy: -47.011 flat angles C4'-P-C4' energy: -54.625 flat angles P-C4'-P energy: -35.576 tors. eta vs tors. theta energy: -60.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -760.408375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.408375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.408375 (E_RNA) where: Base-Base interactions energy: -520.143 where: short stacking energy: -229.283 Base-Backbone interact. energy: -1.662 local terms energy: -238.602818 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -50.226 flat angles C4'-P-C4' energy: -46.607 flat angles P-C4'-P energy: -33.479 tors. eta vs tors. theta energy: -67.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -714.422912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.422912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.422912 (E_RNA) where: Base-Base interactions energy: -474.420 where: short stacking energy: -228.326 Base-Backbone interact. energy: -0.408 local terms energy: -239.594888 where: bonds (distance) C4'-P energy: -45.349 bonds (distance) P-C4' energy: -53.346 flat angles C4'-P-C4' energy: -49.138 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -66.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -580.833045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.833045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.833045 (E_RNA) where: Base-Base interactions energy: -382.738 where: short stacking energy: -175.148 Base-Backbone interact. energy: -0.395 local terms energy: -197.699555 where: bonds (distance) C4'-P energy: -45.933 bonds (distance) P-C4' energy: -37.392 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -45.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -531.775528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.775528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.775528 (E_RNA) where: Base-Base interactions energy: -341.314 where: short stacking energy: -145.885 Base-Backbone interact. energy: -0.817 local terms energy: -189.644582 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -52.086 flat angles C4'-P-C4' energy: -39.712 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -34.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -421.792797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.792797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.792797 (E_RNA) where: Base-Base interactions energy: -285.467 where: short stacking energy: -112.475 Base-Backbone interact. energy: -0.760 local terms energy: -135.565550 where: bonds (distance) C4'-P energy: -33.502 bonds (distance) P-C4' energy: -44.949 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -18.253 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: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -351.893593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.893593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.893593 (E_RNA) where: Base-Base interactions energy: -185.735 where: short stacking energy: -105.000 Base-Backbone interact. energy: -0.852 local terms energy: -165.306326 where: bonds (distance) C4'-P energy: -44.336 bonds (distance) P-C4' energy: -47.769 flat angles C4'-P-C4' energy: -46.693 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -13.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -890.838610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.838610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.838610 (E_RNA) where: Base-Base interactions energy: -616.180 where: short stacking energy: -270.281 Base-Backbone interact. energy: -0.743 local terms energy: -273.915399 where: bonds (distance) C4'-P energy: -52.340 bonds (distance) P-C4' energy: -51.012 flat angles C4'-P-C4' energy: -62.789 flat angles P-C4'-P energy: -36.645 tors. eta vs tors. theta energy: -71.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -909.331234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.331234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.331234 (E_RNA) where: Base-Base interactions energy: -626.409 where: short stacking energy: -287.979 Base-Backbone interact. energy: -0.318 local terms energy: -282.603767 where: bonds (distance) C4'-P energy: -53.934 bonds (distance) P-C4' energy: -46.124 flat angles C4'-P-C4' energy: -58.869 flat angles P-C4'-P energy: -38.357 tors. eta vs tors. theta energy: -85.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -828.244198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.244198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.244198 (E_RNA) where: Base-Base interactions energy: -551.644 where: short stacking energy: -253.993 Base-Backbone interact. energy: -1.731 local terms energy: -274.869501 where: bonds (distance) C4'-P energy: -47.444 bonds (distance) P-C4' energy: -54.105 flat angles C4'-P-C4' energy: -57.821 flat angles P-C4'-P energy: -42.429 tors. eta vs tors. theta energy: -73.070 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: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -847.027504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.027504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.027504 (E_RNA) where: Base-Base interactions energy: -573.611 where: short stacking energy: -249.756 Base-Backbone interact. energy: -0.165 local terms energy: -273.251507 where: bonds (distance) C4'-P energy: -42.036 bonds (distance) P-C4' energy: -49.179 flat angles C4'-P-C4' energy: -60.068 flat angles P-C4'-P energy: -45.095 tors. eta vs tors. theta energy: -76.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -794.918612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.918612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.918612 (E_RNA) where: Base-Base interactions energy: -543.107 where: short stacking energy: -247.861 Base-Backbone interact. energy: -0.582 local terms energy: -251.229682 where: bonds (distance) C4'-P energy: -48.041 bonds (distance) P-C4' energy: -49.611 flat angles C4'-P-C4' energy: -51.483 flat angles P-C4'-P energy: -33.444 tors. eta vs tors. theta energy: -68.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -750.246742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.246742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.246742 (E_RNA) where: Base-Base interactions energy: -490.054 where: short stacking energy: -206.328 Base-Backbone interact. energy: -0.309 local terms energy: -259.883898 where: bonds (distance) C4'-P energy: -49.042 bonds (distance) P-C4' energy: -51.371 flat angles C4'-P-C4' energy: -52.338 flat angles P-C4'-P energy: -42.539 tors. eta vs tors. theta energy: -64.594 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: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -608.426784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.426784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.426784 (E_RNA) where: Base-Base interactions energy: -400.953 where: short stacking energy: -169.829 Base-Backbone interact. energy: -1.804 local terms energy: -205.670212 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -50.526 flat angles C4'-P-C4' energy: -53.445 flat angles P-C4'-P energy: -32.887 tors. eta vs tors. theta energy: -32.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -571.519509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.519509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.519509 (E_RNA) where: Base-Base interactions energy: -372.267 where: short stacking energy: -174.116 Base-Backbone interact. energy: -0.906 local terms energy: -198.346930 where: bonds (distance) C4'-P energy: -47.713 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -44.816 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -39.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -448.506988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.506988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.506988 (E_RNA) where: Base-Base interactions energy: -284.334 where: short stacking energy: -136.686 Base-Backbone interact. energy: -0.423 local terms energy: -163.750326 where: bonds (distance) C4'-P energy: -42.881 bonds (distance) P-C4' energy: -41.069 flat angles C4'-P-C4' energy: -40.291 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -13.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -353.630077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.630077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.630077 (E_RNA) where: Base-Base interactions energy: -188.157 where: short stacking energy: -97.752 Base-Backbone interact. energy: -1.496 local terms energy: -163.977114 where: bonds (distance) C4'-P energy: -47.722 bonds (distance) P-C4' energy: -48.338 flat angles C4'-P-C4' energy: -40.291 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -15.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -932.443242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.443242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.443242 (E_RNA) where: Base-Base interactions energy: -647.728 where: short stacking energy: -301.746 Base-Backbone interact. energy: -0.385 local terms energy: -284.330338 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -64.384 flat angles P-C4'-P energy: -46.901 tors. eta vs tors. theta energy: -91.433 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: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -888.229072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.229072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.229072 (E_RNA) where: Base-Base interactions energy: -607.847 where: short stacking energy: -263.288 Base-Backbone interact. energy: -1.252 local terms energy: -279.130054 where: bonds (distance) C4'-P energy: -53.286 bonds (distance) P-C4' energy: -52.948 flat angles C4'-P-C4' energy: -54.067 flat angles P-C4'-P energy: -43.443 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: 3, replica: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -822.349826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.349826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.349826 (E_RNA) where: Base-Base interactions energy: -569.379 where: short stacking energy: -243.183 Base-Backbone interact. energy: -0.331 local terms energy: -252.639719 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -50.709 flat angles C4'-P-C4' energy: -60.289 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -67.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -814.282193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.282193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.282193 (E_RNA) where: Base-Base interactions energy: -546.922 where: short stacking energy: -259.623 Base-Backbone interact. energy: 0.073 local terms energy: -267.432877 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -51.259 flat angles C4'-P-C4' energy: -62.533 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -78.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -786.263445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.263445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.263445 (E_RNA) where: Base-Base interactions energy: -530.224 where: short stacking energy: -232.692 Base-Backbone interact. energy: 0.223 local terms energy: -256.263115 where: bonds (distance) C4'-P energy: -49.899 bonds (distance) P-C4' energy: -49.009 flat angles C4'-P-C4' energy: -52.759 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -71.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -711.272712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.272712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.272712 (E_RNA) where: Base-Base interactions energy: -484.451 where: short stacking energy: -207.227 Base-Backbone interact. energy: -0.849 local terms energy: -225.971875 where: bonds (distance) C4'-P energy: -32.227 bonds (distance) P-C4' energy: -53.801 flat angles C4'-P-C4' energy: -40.330 flat angles P-C4'-P energy: -31.116 tors. eta vs tors. theta energy: -68.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -593.259880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.259880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.259880 (E_RNA) where: Base-Base interactions energy: -389.626 where: short stacking energy: -168.372 Base-Backbone interact. energy: 3.070 local terms energy: -206.703526 where: bonds (distance) C4'-P energy: -47.115 bonds (distance) P-C4' energy: -35.167 flat angles C4'-P-C4' energy: -55.325 flat angles P-C4'-P energy: -35.951 tors. eta vs tors. theta energy: -33.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -551.633046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.633046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.633046 (E_RNA) where: Base-Base interactions energy: -345.710 where: short stacking energy: -164.099 Base-Backbone interact. energy: -0.773 local terms energy: -205.150636 where: bonds (distance) C4'-P energy: -35.284 bonds (distance) P-C4' energy: -49.629 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -32.519 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -414.057002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.057002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.057002 (E_RNA) where: Base-Base interactions energy: -264.501 where: short stacking energy: -118.808 Base-Backbone interact. energy: 0.453 local terms energy: -150.009237 where: bonds (distance) C4'-P energy: -36.748 bonds (distance) P-C4' energy: -37.028 flat angles C4'-P-C4' energy: -51.854 flat angles P-C4'-P energy: -8.280 tors. eta vs tors. theta energy: -16.100 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: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -332.881659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.881659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.881659 (E_RNA) where: Base-Base interactions energy: -181.855 where: short stacking energy: -108.588 Base-Backbone interact. energy: -0.401 local terms energy: -150.626358 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -49.648 flat angles C4'-P-C4' energy: -38.450 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -8.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -941.813295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.813295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.813295 (E_RNA) where: Base-Base interactions energy: -646.140 where: short stacking energy: -299.650 Base-Backbone interact. energy: -0.554 local terms energy: -295.119447 where: bonds (distance) C4'-P energy: -49.443 bonds (distance) P-C4' energy: -52.673 flat angles C4'-P-C4' energy: -58.223 flat angles P-C4'-P energy: -40.724 tors. eta vs tors. theta energy: -94.057 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: 415 Temperature: 0.950000 Total energy: -881.257507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.257507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.257507 (E_RNA) where: Base-Base interactions energy: -603.101 where: short stacking energy: -260.420 Base-Backbone interact. energy: -2.431 local terms energy: -275.726389 where: bonds (distance) C4'-P energy: -48.869 bonds (distance) P-C4' energy: -52.119 flat angles C4'-P-C4' energy: -56.193 flat angles P-C4'-P energy: -39.724 tors. eta vs tors. theta energy: -78.822 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: 415 Temperature: 1.000000 Total energy: -836.673737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.673737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.673737 (E_RNA) where: Base-Base interactions energy: -585.769 where: short stacking energy: -248.275 Base-Backbone interact. energy: -0.571 local terms energy: -250.333403 where: bonds (distance) C4'-P energy: -43.467 bonds (distance) P-C4' energy: -50.795 flat angles C4'-P-C4' energy: -53.112 flat angles P-C4'-P energy: -36.156 tors. eta vs tors. theta energy: -66.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -808.398016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.398016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.398016 (E_RNA) where: Base-Base interactions energy: -554.181 where: short stacking energy: -245.613 Base-Backbone interact. energy: -1.250 local terms energy: -252.967401 where: bonds (distance) C4'-P energy: -44.052 bonds (distance) P-C4' energy: -49.190 flat angles C4'-P-C4' energy: -58.590 flat angles P-C4'-P energy: -33.668 tors. eta vs tors. theta energy: -67.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -790.015114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.015114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.015114 (E_RNA) where: Base-Base interactions energy: -552.976 where: short stacking energy: -234.841 Base-Backbone interact. energy: -0.998 local terms energy: -236.040957 where: bonds (distance) C4'-P energy: -47.303 bonds (distance) P-C4' energy: -35.357 flat angles C4'-P-C4' energy: -54.341 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -70.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -681.454244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.454244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.454244 (E_RNA) where: Base-Base interactions energy: -444.460 where: short stacking energy: -196.674 Base-Backbone interact. energy: 1.986 local terms energy: -238.979902 where: bonds (distance) C4'-P energy: -49.537 bonds (distance) P-C4' energy: -51.393 flat angles C4'-P-C4' energy: -43.321 flat angles P-C4'-P energy: -36.054 tors. eta vs tors. theta energy: -58.675 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: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -589.343336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.343336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.343336 (E_RNA) where: Base-Base interactions energy: -378.425 where: short stacking energy: -165.444 Base-Backbone interact. energy: -1.765 local terms energy: -209.153064 where: bonds (distance) C4'-P energy: -46.488 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -55.222 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -29.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -533.922111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.922111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.922111 (E_RNA) where: Base-Base interactions energy: -355.186 where: short stacking energy: -161.252 Base-Backbone interact. energy: 1.295 local terms energy: -180.030897 where: bonds (distance) C4'-P energy: -47.598 bonds (distance) P-C4' energy: -40.127 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -35.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -412.327748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.327748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.327748 (E_RNA) where: Base-Base interactions energy: -234.302 where: short stacking energy: -125.886 Base-Backbone interact. energy: -0.982 local terms energy: -177.043743 where: bonds (distance) C4'-P energy: -41.823 bonds (distance) P-C4' energy: -50.780 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -15.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -310.518324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.518324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.518324 (E_RNA) where: Base-Base interactions energy: -143.666 where: short stacking energy: -75.526 Base-Backbone interact. energy: 0.842 local terms energy: -167.694744 where: bonds (distance) C4'-P energy: -47.018 bonds (distance) P-C4' energy: -44.463 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -9.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -898.326973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.326973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.326973 (E_RNA) where: Base-Base interactions energy: -619.611 where: short stacking energy: -271.339 Base-Backbone interact. energy: 1.501 local terms energy: -280.216706 where: bonds (distance) C4'-P energy: -46.536 bonds (distance) P-C4' energy: -52.052 flat angles C4'-P-C4' energy: -62.855 flat angles P-C4'-P energy: -38.697 tors. eta vs tors. theta energy: -80.076 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: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -919.317209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.317209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.317209 (E_RNA) where: Base-Base interactions energy: -630.941 where: short stacking energy: -288.414 Base-Backbone interact. energy: 1.966 local terms energy: -290.342689 where: bonds (distance) C4'-P energy: -48.469 bonds (distance) P-C4' energy: -54.732 flat angles C4'-P-C4' energy: -55.894 flat angles P-C4'-P energy: -41.876 tors. eta vs tors. theta energy: -89.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -840.318430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.318430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.318430 (E_RNA) where: Base-Base interactions energy: -576.225 where: short stacking energy: -249.986 Base-Backbone interact. energy: -1.324 local terms energy: -262.768725 where: bonds (distance) C4'-P energy: -47.134 bonds (distance) P-C4' energy: -47.332 flat angles C4'-P-C4' energy: -54.997 flat angles P-C4'-P energy: -39.147 tors. eta vs tors. theta energy: -74.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -798.499507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.499507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.499507 (E_RNA) where: Base-Base interactions energy: -548.588 where: short stacking energy: -228.850 Base-Backbone interact. energy: 0.547 local terms energy: -250.458496 where: bonds (distance) C4'-P energy: -52.180 bonds (distance) P-C4' energy: -48.578 flat angles C4'-P-C4' energy: -56.519 flat angles P-C4'-P energy: -31.397 tors. eta vs tors. theta energy: -61.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -809.378109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.378109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.378109 (E_RNA) where: Base-Base interactions energy: -548.952 where: short stacking energy: -245.350 Base-Backbone interact. energy: -1.382 local terms energy: -259.043981 where: bonds (distance) C4'-P energy: -48.934 bonds (distance) P-C4' energy: -48.415 flat angles C4'-P-C4' energy: -53.840 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -75.708 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: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -674.264533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.264533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.264533 (E_RNA) where: Base-Base interactions energy: -451.408 where: short stacking energy: -200.265 Base-Backbone interact. energy: 0.588 local terms energy: -223.443728 where: bonds (distance) C4'-P energy: -44.594 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -45.871 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -58.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -613.468988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.468988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.468988 (E_RNA) where: Base-Base interactions energy: -422.110 where: short stacking energy: -168.955 Base-Backbone interact. energy: -0.741 local terms energy: -190.617904 where: bonds (distance) C4'-P energy: -34.376 bonds (distance) P-C4' energy: -36.975 flat angles C4'-P-C4' energy: -42.045 flat angles P-C4'-P energy: -35.226 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -555.011516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.011516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.011516 (E_RNA) where: Base-Base interactions energy: -375.616 where: short stacking energy: -171.648 Base-Backbone interact. energy: 0.265 local terms energy: -179.661077 where: bonds (distance) C4'-P energy: -45.189 bonds (distance) P-C4' energy: -38.366 flat angles C4'-P-C4' energy: -38.284 flat angles P-C4'-P energy: -29.898 tors. eta vs tors. theta energy: -27.925 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: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -403.068391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.068391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.068391 (E_RNA) where: Base-Base interactions energy: -235.399 where: short stacking energy: -120.097 Base-Backbone interact. energy: 0.744 local terms energy: -168.413453 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -42.888 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -15.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -293.666002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.666002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.666002 (E_RNA) where: Base-Base interactions energy: -130.591 where: short stacking energy: -91.492 Base-Backbone interact. energy: -0.081 local terms energy: -162.993819 where: bonds (distance) C4'-P energy: -48.209 bonds (distance) P-C4' energy: -54.123 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -0.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -908.080102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.080102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.080102 (E_RNA) where: Base-Base interactions energy: -618.597 where: short stacking energy: -270.568 Base-Backbone interact. energy: -0.356 local terms energy: -289.127339 where: bonds (distance) C4'-P energy: -59.252 bonds (distance) P-C4' energy: -45.518 flat angles C4'-P-C4' energy: -60.107 flat angles P-C4'-P energy: -43.289 tors. eta vs tors. theta energy: -80.962 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: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -921.182599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.182599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.182599 (E_RNA) where: Base-Base interactions energy: -635.376 where: short stacking energy: -288.287 Base-Backbone interact. energy: -0.645 local terms energy: -285.161733 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -45.593 flat angles C4'-P-C4' energy: -58.502 flat angles P-C4'-P energy: -44.778 tors. eta vs tors. theta energy: -90.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -848.348987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.348987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.348987 (E_RNA) where: Base-Base interactions energy: -586.757 where: short stacking energy: -260.584 Base-Backbone interact. energy: -0.729 local terms energy: -260.862333 where: bonds (distance) C4'-P energy: -52.395 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -58.635 flat angles P-C4'-P energy: -38.977 tors. eta vs tors. theta energy: -76.021 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: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -795.499410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.499410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.499410 (E_RNA) where: Base-Base interactions energy: -540.440 where: short stacking energy: -242.277 Base-Backbone interact. energy: -0.326 local terms energy: -254.734143 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -45.389 flat angles C4'-P-C4' energy: -59.400 flat angles P-C4'-P energy: -41.211 tors. eta vs tors. theta energy: -65.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -815.523593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.523593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.523593 (E_RNA) where: Base-Base interactions energy: -554.297 where: short stacking energy: -242.630 Base-Backbone interact. energy: -0.764 local terms energy: -260.462456 where: bonds (distance) C4'-P energy: -50.273 bonds (distance) P-C4' energy: -50.109 flat angles C4'-P-C4' energy: -55.090 flat angles P-C4'-P energy: -30.188 tors. eta vs tors. theta energy: -74.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -693.106783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.106783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.106783 (E_RNA) where: Base-Base interactions energy: -470.526 where: short stacking energy: -203.924 Base-Backbone interact. energy: -1.363 local terms energy: -221.217580 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -55.882 flat angles C4'-P-C4' energy: -48.856 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -586.938059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.938059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.938059 (E_RNA) where: Base-Base interactions energy: -417.193 where: short stacking energy: -191.349 Base-Backbone interact. energy: -1.746 local terms energy: -167.998629 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -40.733 flat angles C4'-P-C4' energy: -37.350 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -42.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -543.859355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.859355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.859355 (E_RNA) where: Base-Base interactions energy: -343.945 where: short stacking energy: -157.302 Base-Backbone interact. energy: -1.517 local terms energy: -198.397685 where: bonds (distance) C4'-P energy: -48.540 bonds (distance) P-C4' energy: -47.953 flat angles C4'-P-C4' energy: -38.578 flat angles P-C4'-P energy: -33.798 tors. eta vs tors. theta energy: -29.528 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: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -440.882179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.882179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.882179 (E_RNA) where: Base-Base interactions energy: -254.886 where: short stacking energy: -120.155 Base-Backbone interact. energy: -0.446 local terms energy: -185.550148 where: bonds (distance) C4'-P energy: -40.030 bonds (distance) P-C4' energy: -45.224 flat angles C4'-P-C4' energy: -45.597 flat angles P-C4'-P energy: -37.502 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: 10, replica: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -293.868723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.868723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.868723 (E_RNA) where: Base-Base interactions energy: -132.692 where: short stacking energy: -88.626 Base-Backbone interact. energy: -0.510 local terms energy: -160.667045 where: bonds (distance) C4'-P energy: -46.170 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -10.233 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: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -938.194945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.194945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.194945 (E_RNA) where: Base-Base interactions energy: -645.602 where: short stacking energy: -291.705 Base-Backbone interact. energy: 1.115 local terms energy: -293.708503 where: bonds (distance) C4'-P energy: -51.068 bonds (distance) P-C4' energy: -58.019 flat angles C4'-P-C4' energy: -55.125 flat angles P-C4'-P energy: -46.472 tors. eta vs tors. theta energy: -83.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -885.061248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.061248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.061248 (E_RNA) where: Base-Base interactions energy: -616.110 where: short stacking energy: -269.777 Base-Backbone interact. energy: -1.386 local terms energy: -267.564695 where: bonds (distance) C4'-P energy: -48.592 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -54.720 flat angles P-C4'-P energy: -43.577 tors. eta vs tors. theta energy: -75.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -838.731093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.731093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.731093 (E_RNA) where: Base-Base interactions energy: -573.187 where: short stacking energy: -246.527 Base-Backbone interact. energy: -1.546 local terms energy: -263.997177 where: bonds (distance) C4'-P energy: -53.944 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -56.103 flat angles P-C4'-P energy: -41.912 tors. eta vs tors. theta energy: -66.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -799.371545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.371545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.371545 (E_RNA) where: Base-Base interactions energy: -547.936 where: short stacking energy: -239.812 Base-Backbone interact. energy: -1.860 local terms energy: -249.575804 where: bonds (distance) C4'-P energy: -51.228 bonds (distance) P-C4' energy: -47.658 flat angles C4'-P-C4' energy: -58.077 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -65.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -779.422815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.422815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.422815 (E_RNA) where: Base-Base interactions energy: -527.692 where: short stacking energy: -237.071 Base-Backbone interact. energy: -2.331 local terms energy: -249.399315 where: bonds (distance) C4'-P energy: -49.245 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -56.787 flat angles P-C4'-P energy: -36.341 tors. eta vs tors. theta energy: -62.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -673.763071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.763071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.763071 (E_RNA) where: Base-Base interactions energy: -445.243 where: short stacking energy: -188.384 Base-Backbone interact. energy: -1.596 local terms energy: -226.923641 where: bonds (distance) C4'-P energy: -48.031 bonds (distance) P-C4' energy: -49.024 flat angles C4'-P-C4' energy: -45.092 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -51.312 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: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -582.692241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.692241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.692241 (E_RNA) where: Base-Base interactions energy: -400.015 where: short stacking energy: -141.617 Base-Backbone interact. energy: 0.288 local terms energy: -182.965325 where: bonds (distance) C4'-P energy: -33.380 bonds (distance) P-C4' energy: -44.033 flat angles C4'-P-C4' energy: -54.885 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -25.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -570.948240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.948240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.948240 (E_RNA) where: Base-Base interactions energy: -384.208 where: short stacking energy: -158.762 Base-Backbone interact. energy: -0.681 local terms energy: -186.058856 where: bonds (distance) C4'-P energy: -35.336 bonds (distance) P-C4' energy: -46.960 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -30.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -433.864178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.864178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.864178 (E_RNA) where: Base-Base interactions energy: -261.558 where: short stacking energy: -104.162 Base-Backbone interact. energy: -0.467 local terms energy: -171.839429 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -46.027 flat angles C4'-P-C4' energy: -39.772 flat angles P-C4'-P energy: -32.068 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: 10, replica: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -297.690235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.690235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.690235 (E_RNA) where: Base-Base interactions energy: -152.702 where: short stacking energy: -99.499 Base-Backbone interact. energy: -0.497 local terms energy: -144.490871 where: bonds (distance) C4'-P energy: -39.725 bonds (distance) P-C4' energy: -39.186 flat angles C4'-P-C4' energy: -43.862 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -11.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -936.332717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.332717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.332717 (E_RNA) where: Base-Base interactions energy: -654.164 where: short stacking energy: -280.587 Base-Backbone interact. energy: -0.331 local terms energy: -281.837551 where: bonds (distance) C4'-P energy: -50.106 bonds (distance) P-C4' energy: -47.674 flat angles C4'-P-C4' energy: -61.925 flat angles P-C4'-P energy: -38.801 tors. eta vs tors. theta energy: -83.332 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: 2, replica: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -880.487036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.487036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.487036 (E_RNA) where: Base-Base interactions energy: -608.482 where: short stacking energy: -254.397 Base-Backbone interact. energy: -0.547 local terms energy: -271.458212 where: bonds (distance) C4'-P energy: -52.596 bonds (distance) P-C4' energy: -52.029 flat angles C4'-P-C4' energy: -55.144 flat angles P-C4'-P energy: -43.256 tors. eta vs tors. theta energy: -68.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -847.375719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.375719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.375719 (E_RNA) where: Base-Base interactions energy: -580.773 where: short stacking energy: -272.282 Base-Backbone interact. energy: -0.764 local terms energy: -265.838565 where: bonds (distance) C4'-P energy: -38.752 bonds (distance) P-C4' energy: -53.405 flat angles C4'-P-C4' energy: -59.649 flat angles P-C4'-P energy: -32.334 tors. eta vs tors. theta energy: -81.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -803.621019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.621019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.621019 (E_RNA) where: Base-Base interactions energy: -547.811 where: short stacking energy: -220.612 Base-Backbone interact. energy: -1.304 local terms energy: -254.506466 where: bonds (distance) C4'-P energy: -49.100 bonds (distance) P-C4' energy: -49.235 flat angles C4'-P-C4' energy: -55.057 flat angles P-C4'-P energy: -33.416 tors. eta vs tors. theta energy: -67.699 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: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -821.038366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.038366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.038366 (E_RNA) where: Base-Base interactions energy: -567.373 where: short stacking energy: -236.105 Base-Backbone interact. energy: 0.687 local terms energy: -254.352469 where: bonds (distance) C4'-P energy: -51.551 bonds (distance) P-C4' energy: -52.720 flat angles C4'-P-C4' energy: -52.232 flat angles P-C4'-P energy: -30.818 tors. eta vs tors. theta energy: -67.033 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: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -683.062370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.062370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.062370 (E_RNA) where: Base-Base interactions energy: -482.048 where: short stacking energy: -195.989 Base-Backbone interact. energy: -1.720 local terms energy: -199.293801 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -50.873 flat angles C4'-P-C4' energy: -43.023 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -552.078276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.078276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.078276 (E_RNA) where: Base-Base interactions energy: -357.355 where: short stacking energy: -157.199 Base-Backbone interact. energy: -0.311 local terms energy: -194.411447 where: bonds (distance) C4'-P energy: -45.726 bonds (distance) P-C4' energy: -46.128 flat angles C4'-P-C4' energy: -38.474 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -33.652 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: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -540.800193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.800193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.800193 (E_RNA) where: Base-Base interactions energy: -347.583 where: short stacking energy: -152.650 Base-Backbone interact. energy: -0.593 local terms energy: -192.624094 where: bonds (distance) C4'-P energy: -37.225 bonds (distance) P-C4' energy: -36.775 flat angles C4'-P-C4' energy: -52.451 flat angles P-C4'-P energy: -35.844 tors. eta vs tors. theta energy: -30.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -441.488261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.488261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.488261 (E_RNA) where: Base-Base interactions energy: -249.610 where: short stacking energy: -109.931 Base-Backbone interact. energy: -0.209 local terms energy: -191.669462 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -56.824 flat angles C4'-P-C4' energy: -53.246 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -19.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -317.690669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.690669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.690669 (E_RNA) where: Base-Base interactions energy: -149.336 where: short stacking energy: -88.494 Base-Backbone interact. energy: 0.593 local terms energy: -168.946861 where: bonds (distance) C4'-P energy: -40.509 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -39.973 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -14.881 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: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -946.888143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.888143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.888143 (E_RNA) where: Base-Base interactions energy: -661.662 where: short stacking energy: -297.294 Base-Backbone interact. energy: 0.112 local terms energy: -285.338491 where: bonds (distance) C4'-P energy: -51.917 bonds (distance) P-C4' energy: -54.518 flat angles C4'-P-C4' energy: -59.383 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: -85.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -858.654175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.654175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.654175 (E_RNA) where: Base-Base interactions energy: -592.344 where: short stacking energy: -259.422 Base-Backbone interact. energy: -0.705 local terms energy: -265.604240 where: bonds (distance) C4'-P energy: -42.389 bonds (distance) P-C4' energy: -50.577 flat angles C4'-P-C4' energy: -55.222 flat angles P-C4'-P energy: -41.015 tors. eta vs tors. theta energy: -76.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -863.027271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.027271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.027271 (E_RNA) where: Base-Base interactions energy: -594.255 where: short stacking energy: -262.535 Base-Backbone interact. energy: -0.881 local terms energy: -267.891150 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -52.313 flat angles C4'-P-C4' energy: -55.787 flat angles P-C4'-P energy: -38.709 tors. eta vs tors. theta energy: -80.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -819.244233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.244233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.244233 (E_RNA) where: Base-Base interactions energy: -549.855 where: short stacking energy: -233.069 Base-Backbone interact. energy: -0.502 local terms energy: -268.887056 where: bonds (distance) C4'-P energy: -51.168 bonds (distance) P-C4' energy: -56.184 flat angles C4'-P-C4' energy: -53.080 flat angles P-C4'-P energy: -38.888 tors. eta vs tors. theta energy: -69.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -802.231152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.231152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.231152 (E_RNA) where: Base-Base interactions energy: -552.748 where: short stacking energy: -231.928 Base-Backbone interact. energy: -1.446 local terms energy: -248.036545 where: bonds (distance) C4'-P energy: -49.559 bonds (distance) P-C4' energy: -50.991 flat angles C4'-P-C4' energy: -48.736 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -66.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -671.435430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.435430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.435430 (E_RNA) where: Base-Base interactions energy: -445.031 where: short stacking energy: -189.352 Base-Backbone interact. energy: 0.007 local terms energy: -226.411640 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -49.642 flat angles C4'-P-C4' energy: -50.626 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -55.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -597.869510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.869510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.869510 (E_RNA) where: Base-Base interactions energy: -384.565 where: short stacking energy: -185.098 Base-Backbone interact. energy: -0.872 local terms energy: -212.432205 where: bonds (distance) C4'-P energy: -43.809 bonds (distance) P-C4' energy: -49.900 flat angles C4'-P-C4' energy: -49.408 flat angles P-C4'-P energy: -32.488 tors. eta vs tors. theta energy: -36.828 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: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -505.818305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.818305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.818305 (E_RNA) where: Base-Base interactions energy: -323.012 where: short stacking energy: -139.839 Base-Backbone interact. energy: -1.480 local terms energy: -181.326290 where: bonds (distance) C4'-P energy: -37.450 bonds (distance) P-C4' energy: -48.854 flat angles C4'-P-C4' energy: -42.520 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -24.008 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: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -480.292579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.292579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.292579 (E_RNA) where: Base-Base interactions energy: -297.915 where: short stacking energy: -135.476 Base-Backbone interact. energy: -1.505 local terms energy: -180.872133 where: bonds (distance) C4'-P energy: -35.018 bonds (distance) P-C4' energy: -49.088 flat angles C4'-P-C4' energy: -48.134 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -24.562 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: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -333.460373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.460373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.460373 (E_RNA) where: Base-Base interactions energy: -184.489 where: short stacking energy: -97.824 Base-Backbone interact. energy: -1.320 local terms energy: -147.651450 where: bonds (distance) C4'-P energy: -36.547 bonds (distance) P-C4' energy: -54.197 flat angles C4'-P-C4' energy: -37.172 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -2.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -935.412133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.412133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.412133 (E_RNA) where: Base-Base interactions energy: -652.620 where: short stacking energy: -282.740 Base-Backbone interact. energy: -0.575 local terms energy: -282.217209 where: bonds (distance) C4'-P energy: -44.658 bonds (distance) P-C4' energy: -54.090 flat angles C4'-P-C4' energy: -56.328 flat angles P-C4'-P energy: -42.895 tors. eta vs tors. theta energy: -84.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -899.014122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.014122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.014122 (E_RNA) where: Base-Base interactions energy: -614.388 where: short stacking energy: -255.925 Base-Backbone interact. energy: -3.985 local terms energy: -280.641047 where: bonds (distance) C4'-P energy: -51.983 bonds (distance) P-C4' energy: -50.475 flat angles C4'-P-C4' energy: -63.661 flat angles P-C4'-P energy: -35.650 tors. eta vs tors. theta energy: -78.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -846.290233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.290233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.290233 (E_RNA) where: Base-Base interactions energy: -586.021 where: short stacking energy: -256.307 Base-Backbone interact. energy: -2.284 local terms energy: -257.985853 where: bonds (distance) C4'-P energy: -47.409 bonds (distance) P-C4' energy: -55.576 flat angles C4'-P-C4' energy: -48.458 flat angles P-C4'-P energy: -29.525 tors. eta vs tors. theta energy: -77.019 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: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -808.291797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.291797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.291797 (E_RNA) where: Base-Base interactions energy: -556.553 where: short stacking energy: -239.696 Base-Backbone interact. energy: 0.531 local terms energy: -252.270579 where: bonds (distance) C4'-P energy: -41.323 bonds (distance) P-C4' energy: -47.988 flat angles C4'-P-C4' energy: -57.068 flat angles P-C4'-P energy: -38.613 tors. eta vs tors. theta energy: -67.278 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: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -809.479951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.479951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.479951 (E_RNA) where: Base-Base interactions energy: -563.008 where: short stacking energy: -241.569 Base-Backbone interact. energy: -0.928 local terms energy: -245.544474 where: bonds (distance) C4'-P energy: -40.027 bonds (distance) P-C4' energy: -47.144 flat angles C4'-P-C4' energy: -53.721 flat angles P-C4'-P energy: -32.341 tors. eta vs tors. theta energy: -72.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -710.696277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.696277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.696277 (E_RNA) where: Base-Base interactions energy: -478.482 where: short stacking energy: -232.215 Base-Backbone interact. energy: -2.209 local terms energy: -230.006086 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -53.331 flat angles C4'-P-C4' energy: -48.246 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -64.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -573.517786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.517786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.517786 (E_RNA) where: Base-Base interactions energy: -374.276 where: short stacking energy: -158.227 Base-Backbone interact. energy: 0.078 local terms energy: -199.319386 where: bonds (distance) C4'-P energy: -52.037 bonds (distance) P-C4' energy: -47.074 flat angles C4'-P-C4' energy: -44.435 flat angles P-C4'-P energy: -29.231 tors. eta vs tors. theta energy: -26.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -525.870335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.870335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.870335 (E_RNA) where: Base-Base interactions energy: -338.164 where: short stacking energy: -149.012 Base-Backbone interact. energy: -3.584 local terms energy: -184.122680 where: bonds (distance) C4'-P energy: -46.842 bonds (distance) P-C4' energy: -45.564 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -37.228 tors. eta vs tors. theta energy: -20.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -475.160406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.160406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.160406 (E_RNA) where: Base-Base interactions energy: -275.814 where: short stacking energy: -113.398 Base-Backbone interact. energy: -1.300 local terms energy: -198.045987 where: bonds (distance) C4'-P energy: -43.581 bonds (distance) P-C4' energy: -51.353 flat angles C4'-P-C4' energy: -50.842 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -22.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -290.906767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.906767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.906767 (E_RNA) where: Base-Base interactions energy: -140.013 where: short stacking energy: -91.959 Base-Backbone interact. energy: 0.017 local terms energy: -150.911341 where: bonds (distance) C4'-P energy: -38.592 bonds (distance) P-C4' energy: -35.641 flat angles C4'-P-C4' energy: -50.836 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -5.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -913.225105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.225105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.225105 (E_RNA) where: Base-Base interactions energy: -620.811 where: short stacking energy: -281.746 Base-Backbone interact. energy: -0.994 local terms energy: -291.420864 where: bonds (distance) C4'-P energy: -51.072 bonds (distance) P-C4' energy: -52.848 flat angles C4'-P-C4' energy: -61.466 flat angles P-C4'-P energy: -42.695 tors. eta vs tors. theta energy: -83.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -928.880329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.880329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.880329 (E_RNA) where: Base-Base interactions energy: -651.394 where: short stacking energy: -277.892 Base-Backbone interact. energy: -0.120 local terms energy: -277.366157 where: bonds (distance) C4'-P energy: -55.160 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -56.801 flat angles P-C4'-P energy: -41.322 tors. eta vs tors. theta energy: -84.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -842.958551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.958551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.958551 (E_RNA) where: Base-Base interactions energy: -585.546 where: short stacking energy: -246.901 Base-Backbone interact. energy: -0.993 local terms energy: -256.419541 where: bonds (distance) C4'-P energy: -48.258 bonds (distance) P-C4' energy: -52.054 flat angles C4'-P-C4' energy: -47.193 flat angles P-C4'-P energy: -35.497 tors. eta vs tors. theta energy: -73.418 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: 422 Temperature: 1.050000 Total energy: -809.518054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.518054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.518054 (E_RNA) where: Base-Base interactions energy: -562.353 where: short stacking energy: -230.133 Base-Backbone interact. energy: -1.678 local terms energy: -245.486816 where: bonds (distance) C4'-P energy: -48.578 bonds (distance) P-C4' energy: -45.640 flat angles C4'-P-C4' energy: -49.488 flat angles P-C4'-P energy: -35.216 tors. eta vs tors. theta energy: -66.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -731.751533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.751533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.751533 (E_RNA) where: Base-Base interactions energy: -499.091 where: short stacking energy: -231.628 Base-Backbone interact. energy: -0.586 local terms energy: -232.074928 where: bonds (distance) C4'-P energy: -47.661 bonds (distance) P-C4' energy: -44.087 flat angles C4'-P-C4' energy: -45.306 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -64.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -757.636014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.636014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.636014 (E_RNA) where: Base-Base interactions energy: -509.793 where: short stacking energy: -204.662 Base-Backbone interact. energy: -0.427 local terms energy: -247.416074 where: bonds (distance) C4'-P energy: -53.277 bonds (distance) P-C4' energy: -46.346 flat angles C4'-P-C4' energy: -53.787 flat angles P-C4'-P energy: -38.650 tors. eta vs tors. theta energy: -55.357 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: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -581.111100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.111100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.111100 (E_RNA) where: Base-Base interactions energy: -376.413 where: short stacking energy: -174.754 Base-Backbone interact. energy: -1.395 local terms energy: -203.303663 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -44.804 flat angles P-C4'-P energy: -34.254 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -569.047320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.047320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.047320 (E_RNA) where: Base-Base interactions energy: -378.274 where: short stacking energy: -172.133 Base-Backbone interact. energy: -1.489 local terms energy: -189.284525 where: bonds (distance) C4'-P energy: -40.486 bonds (distance) P-C4' energy: -41.970 flat angles C4'-P-C4' energy: -49.013 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -439.083954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.083954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.083954 (E_RNA) where: Base-Base interactions energy: -265.235 where: short stacking energy: -133.299 Base-Backbone interact. energy: 0.039 local terms energy: -173.888052 where: bonds (distance) C4'-P energy: -41.746 bonds (distance) P-C4' energy: -49.349 flat angles C4'-P-C4' energy: -38.253 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -21.683 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: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -285.098672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.098672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.098672 (E_RNA) where: Base-Base interactions energy: -140.276 where: short stacking energy: -84.160 Base-Backbone interact. energy: 2.214 local terms energy: -147.036889 where: bonds (distance) C4'-P energy: -39.553 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -44.046 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: 0.635 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: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -907.596166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.596166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.596166 (E_RNA) where: Base-Base interactions energy: -631.124 where: short stacking energy: -272.150 Base-Backbone interact. energy: -2.440 local terms energy: -274.032287 where: bonds (distance) C4'-P energy: -47.907 bonds (distance) P-C4' energy: -48.277 flat angles C4'-P-C4' energy: -60.193 flat angles P-C4'-P energy: -38.202 tors. eta vs tors. theta energy: -79.454 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: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -914.950644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.950644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.950644 (E_RNA) where: Base-Base interactions energy: -642.501 where: short stacking energy: -267.063 Base-Backbone interact. energy: -0.380 local terms energy: -272.069511 where: bonds (distance) C4'-P energy: -48.140 bonds (distance) P-C4' energy: -51.314 flat angles C4'-P-C4' energy: -56.293 flat angles P-C4'-P energy: -37.498 tors. eta vs tors. theta energy: -78.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -839.975271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.975271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.975271 (E_RNA) where: Base-Base interactions energy: -560.875 where: short stacking energy: -263.178 Base-Backbone interact. energy: -0.833 local terms energy: -278.267096 where: bonds (distance) C4'-P energy: -53.419 bonds (distance) P-C4' energy: -53.056 flat angles C4'-P-C4' energy: -58.139 flat angles P-C4'-P energy: -39.425 tors. eta vs tors. theta energy: -74.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -812.591236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.591236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.591236 (E_RNA) where: Base-Base interactions energy: -566.056 where: short stacking energy: -241.039 Base-Backbone interact. energy: 0.146 local terms energy: -246.681657 where: bonds (distance) C4'-P energy: -43.950 bonds (distance) P-C4' energy: -48.196 flat angles C4'-P-C4' energy: -60.201 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -68.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -716.191183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.191183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.191183 (E_RNA) where: Base-Base interactions energy: -454.371 where: short stacking energy: -210.128 Base-Backbone interact. energy: -0.226 local terms energy: -261.593830 where: bonds (distance) C4'-P energy: -44.429 bonds (distance) P-C4' energy: -53.446 flat angles C4'-P-C4' energy: -61.002 flat angles P-C4'-P energy: -39.733 tors. eta vs tors. theta energy: -62.984 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: 6, replica: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -778.660921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.660921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.660921 (E_RNA) where: Base-Base interactions energy: -542.018 where: short stacking energy: -238.422 Base-Backbone interact. energy: -1.140 local terms energy: -235.502946 where: bonds (distance) C4'-P energy: -37.202 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -48.378 flat angles P-C4'-P energy: -41.034 tors. eta vs tors. theta energy: -64.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -556.004663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.004663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.004663 (E_RNA) where: Base-Base interactions energy: -357.446 where: short stacking energy: -166.386 Base-Backbone interact. energy: 0.513 local terms energy: -199.071026 where: bonds (distance) C4'-P energy: -41.215 bonds (distance) P-C4' energy: -52.440 flat angles C4'-P-C4' energy: -50.355 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -34.090 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: 8, replica: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -567.374410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.374410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.374410 (E_RNA) where: Base-Base interactions energy: -362.764 where: short stacking energy: -150.313 Base-Backbone interact. energy: -2.326 local terms energy: -202.284921 where: bonds (distance) C4'-P energy: -45.597 bonds (distance) P-C4' energy: -42.492 flat angles C4'-P-C4' energy: -46.676 flat angles P-C4'-P energy: -35.230 tors. eta vs tors. theta energy: -32.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -480.801854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.801854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.801854 (E_RNA) where: Base-Base interactions energy: -295.279 where: short stacking energy: -140.121 Base-Backbone interact. energy: -0.435 local terms energy: -185.088535 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -40.297 flat angles C4'-P-C4' energy: -47.865 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -28.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -276.261230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.261230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.261230 (E_RNA) where: Base-Base interactions energy: -128.415 where: short stacking energy: -76.877 Base-Backbone interact. energy: 2.800 local terms energy: -150.645724 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -52.887 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -29.299 tors. eta vs tors. theta energy: -3.188 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: 424 Temperature: 0.900000 Total energy: -916.788237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.788237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.788237 (E_RNA) where: Base-Base interactions energy: -631.468 where: short stacking energy: -268.226 Base-Backbone interact. energy: -1.296 local terms energy: -284.024282 where: bonds (distance) C4'-P energy: -54.599 bonds (distance) P-C4' energy: -48.143 flat angles C4'-P-C4' energy: -62.340 flat angles P-C4'-P energy: -43.485 tors. eta vs tors. theta energy: -75.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -922.338087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.338087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.338087 (E_RNA) where: Base-Base interactions energy: -652.448 where: short stacking energy: -292.909 Base-Backbone interact. energy: -0.143 local terms energy: -269.748007 where: bonds (distance) C4'-P energy: -49.166 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -55.610 flat angles P-C4'-P energy: -37.521 tors. eta vs tors. theta energy: -87.538 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: 9 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -842.874491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.874491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.874491 (E_RNA) where: Base-Base interactions energy: -577.827 where: short stacking energy: -244.611 Base-Backbone interact. energy: -1.493 local terms energy: -263.553833 where: bonds (distance) C4'-P energy: -47.350 bonds (distance) P-C4' energy: -51.451 flat angles C4'-P-C4' energy: -57.531 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -75.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -817.253812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.253812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.253812 (E_RNA) where: Base-Base interactions energy: -567.760 where: short stacking energy: -230.942 Base-Backbone interact. energy: -0.708 local terms energy: -248.785734 where: bonds (distance) C4'-P energy: -50.105 bonds (distance) P-C4' energy: -45.857 flat angles C4'-P-C4' energy: -50.266 flat angles P-C4'-P energy: -40.440 tors. eta vs tors. theta energy: -62.117 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: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -770.338161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.338161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.338161 (E_RNA) where: Base-Base interactions energy: -531.479 where: short stacking energy: -232.548 Base-Backbone interact. energy: 0.343 local terms energy: -239.202003 where: bonds (distance) C4'-P energy: -49.414 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -51.741 flat angles P-C4'-P energy: -39.302 tors. eta vs tors. theta energy: -60.520 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: 8 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -675.208061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.208061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.208061 (E_RNA) where: Base-Base interactions energy: -430.409 where: short stacking energy: -200.999 Base-Backbone interact. energy: -1.820 local terms energy: -242.978941 where: bonds (distance) C4'-P energy: -54.815 bonds (distance) P-C4' energy: -47.315 flat angles C4'-P-C4' energy: -51.668 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -62.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -577.409229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.409229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.409229 (E_RNA) where: Base-Base interactions energy: -382.081 where: short stacking energy: -180.487 Base-Backbone interact. energy: -0.706 local terms energy: -194.622398 where: bonds (distance) C4'-P energy: -44.554 bonds (distance) P-C4' energy: -40.270 flat angles C4'-P-C4' energy: -46.014 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -35.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -561.408594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.408594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.408594 (E_RNA) where: Base-Base interactions energy: -366.748 where: short stacking energy: -153.695 Base-Backbone interact. energy: -1.371 local terms energy: -193.289347 where: bonds (distance) C4'-P energy: -39.254 bonds (distance) P-C4' energy: -46.239 flat angles C4'-P-C4' energy: -49.479 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -26.999 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: 9, replica: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -477.830137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.830137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.830137 (E_RNA) where: Base-Base interactions energy: -282.286 where: short stacking energy: -134.277 Base-Backbone interact. energy: -1.126 local terms energy: -194.418575 where: bonds (distance) C4'-P energy: -54.747 bonds (distance) P-C4' energy: -36.193 flat angles C4'-P-C4' energy: -43.797 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -29.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -304.441981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.441981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.441981 (E_RNA) where: Base-Base interactions energy: -154.668 where: short stacking energy: -89.397 Base-Backbone interact. energy: 2.521 local terms energy: -152.295439 where: bonds (distance) C4'-P energy: -42.885 bonds (distance) P-C4' energy: -45.852 flat angles C4'-P-C4' energy: -37.359 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -12.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -899.772339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.772339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.772339 (E_RNA) where: Base-Base interactions energy: -628.876 where: short stacking energy: -261.725 Base-Backbone interact. energy: -2.040 local terms energy: -268.856146 where: bonds (distance) C4'-P energy: -51.447 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -53.815 flat angles P-C4'-P energy: -41.889 tors. eta vs tors. theta energy: -77.981 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: 2, replica: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -864.788231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.788231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.788231 (E_RNA) where: Base-Base interactions energy: -593.678 where: short stacking energy: -249.019 Base-Backbone interact. energy: 0.193 local terms energy: -271.303436 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -53.542 flat angles C4'-P-C4' energy: -62.822 flat angles P-C4'-P energy: -35.860 tors. eta vs tors. theta energy: -72.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -878.618376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.618376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.618376 (E_RNA) where: Base-Base interactions energy: -611.352 where: short stacking energy: -281.870 Base-Backbone interact. energy: -0.893 local terms energy: -266.372543 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -47.887 flat angles C4'-P-C4' energy: -58.640 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -88.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -780.532531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.532531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.532531 (E_RNA) where: Base-Base interactions energy: -546.904 where: short stacking energy: -232.739 Base-Backbone interact. energy: -2.850 local terms energy: -230.778496 where: bonds (distance) C4'-P energy: -49.604 bonds (distance) P-C4' energy: -38.518 flat angles C4'-P-C4' energy: -43.154 flat angles P-C4'-P energy: -35.396 tors. eta vs tors. theta energy: -64.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -780.449034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.449034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.449034 (E_RNA) where: Base-Base interactions energy: -522.806 where: short stacking energy: -241.167 Base-Backbone interact. energy: -0.172 local terms energy: -257.471710 where: bonds (distance) C4'-P energy: -53.858 bonds (distance) P-C4' energy: -49.629 flat angles C4'-P-C4' energy: -48.143 flat angles P-C4'-P energy: -38.168 tors. eta vs tors. theta energy: -67.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -656.862070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.862070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.862070 (E_RNA) where: Base-Base interactions energy: -436.029 where: short stacking energy: -202.031 Base-Backbone interact. energy: 1.346 local terms energy: -222.179501 where: bonds (distance) C4'-P energy: -41.644 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -43.590 flat angles P-C4'-P energy: -38.393 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: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -577.630201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.630201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.630201 (E_RNA) where: Base-Base interactions energy: -381.709 where: short stacking energy: -172.338 Base-Backbone interact. energy: 1.373 local terms energy: -197.294555 where: bonds (distance) C4'-P energy: -39.369 bonds (distance) P-C4' energy: -58.217 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -30.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -549.531867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.531867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.531867 (E_RNA) where: Base-Base interactions energy: -349.867 where: short stacking energy: -149.155 Base-Backbone interact. energy: -0.031 local terms energy: -199.634607 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -49.068 flat angles C4'-P-C4' energy: -50.776 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -29.587 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: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -457.178731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.178731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.178731 (E_RNA) where: Base-Base interactions energy: -268.061 where: short stacking energy: -126.312 Base-Backbone interact. energy: -1.152 local terms energy: -187.966339 where: bonds (distance) C4'-P energy: -47.997 bonds (distance) P-C4' energy: -38.014 flat angles C4'-P-C4' energy: -48.582 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -22.676 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: 10, replica: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -271.439873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.439873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.439873 (E_RNA) where: Base-Base interactions energy: -104.768 where: short stacking energy: -76.364 Base-Backbone interact. energy: -1.355 local terms energy: -165.316962 where: bonds (distance) C4'-P energy: -46.706 bonds (distance) P-C4' energy: -49.839 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -6.695 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: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -914.773324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.773324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.773324 (E_RNA) where: Base-Base interactions energy: -640.751 where: short stacking energy: -269.360 Base-Backbone interact. energy: -2.506 local terms energy: -271.516738 where: bonds (distance) C4'-P energy: -52.508 bonds (distance) P-C4' energy: -43.109 flat angles C4'-P-C4' energy: -58.993 flat angles P-C4'-P energy: -35.475 tors. eta vs tors. theta energy: -81.431 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: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -874.551040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.551040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.551040 (E_RNA) where: Base-Base interactions energy: -610.884 where: short stacking energy: -266.522 Base-Backbone interact. energy: -1.627 local terms energy: -262.040106 where: bonds (distance) C4'-P energy: -45.922 bonds (distance) P-C4' energy: -38.122 flat angles C4'-P-C4' energy: -62.180 flat angles P-C4'-P energy: -36.413 tors. eta vs tors. theta energy: -79.402 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: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -880.996291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.996291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.996291 (E_RNA) where: Base-Base interactions energy: -618.819 where: short stacking energy: -275.165 Base-Backbone interact. energy: 1.654 local terms energy: -263.830652 where: bonds (distance) C4'-P energy: -46.754 bonds (distance) P-C4' energy: -45.398 flat angles C4'-P-C4' energy: -51.703 flat angles P-C4'-P energy: -43.066 tors. eta vs tors. theta energy: -76.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -798.113943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.113943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.113943 (E_RNA) where: Base-Base interactions energy: -554.719 where: short stacking energy: -247.884 Base-Backbone interact. energy: -2.784 local terms energy: -240.610071 where: bonds (distance) C4'-P energy: -39.284 bonds (distance) P-C4' energy: -48.651 flat angles C4'-P-C4' energy: -46.755 flat angles P-C4'-P energy: -37.909 tors. eta vs tors. theta energy: -68.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -808.484223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.484223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.484223 (E_RNA) where: Base-Base interactions energy: -547.514 where: short stacking energy: -244.835 Base-Backbone interact. energy: -1.264 local terms energy: -259.706474 where: bonds (distance) C4'-P energy: -45.818 bonds (distance) P-C4' energy: -54.086 flat angles C4'-P-C4' energy: -45.614 flat angles P-C4'-P energy: -42.824 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: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -663.024867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.024867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.024867 (E_RNA) where: Base-Base interactions energy: -440.742 where: short stacking energy: -197.869 Base-Backbone interact. energy: 1.096 local terms energy: -223.378873 where: bonds (distance) C4'-P energy: -49.806 bonds (distance) P-C4' energy: -50.509 flat angles C4'-P-C4' energy: -40.548 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -51.509 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: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -563.997299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.997299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.997299 (E_RNA) where: Base-Base interactions energy: -365.451 where: short stacking energy: -161.137 Base-Backbone interact. energy: -1.023 local terms energy: -197.523280 where: bonds (distance) C4'-P energy: -41.542 bonds (distance) P-C4' energy: -41.676 flat angles C4'-P-C4' energy: -54.723 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -26.313 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: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -552.467319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.467319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.467319 (E_RNA) where: Base-Base interactions energy: -346.354 where: short stacking energy: -164.003 Base-Backbone interact. energy: -1.846 local terms energy: -204.267351 where: bonds (distance) C4'-P energy: -46.164 bonds (distance) P-C4' energy: -52.051 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -39.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -515.697166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.697166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.697166 (E_RNA) where: Base-Base interactions energy: -320.981 where: short stacking energy: -144.971 Base-Backbone interact. energy: -1.289 local terms energy: -193.428015 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -52.873 flat angles C4'-P-C4' energy: -38.014 flat angles P-C4'-P energy: -37.448 tors. eta vs tors. theta energy: -22.586 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: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -247.185766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.185766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.185766 (E_RNA) where: Base-Base interactions energy: -94.041 where: short stacking energy: -64.100 Base-Backbone interact. energy: -1.214 local terms energy: -151.930726 where: bonds (distance) C4'-P energy: -44.795 bonds (distance) P-C4' energy: -42.718 flat angles C4'-P-C4' energy: -37.167 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: 5.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -905.803237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.803237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.803237 (E_RNA) where: Base-Base interactions energy: -626.022 where: short stacking energy: -270.864 Base-Backbone interact. energy: -3.285 local terms energy: -276.496839 where: bonds (distance) C4'-P energy: -49.435 bonds (distance) P-C4' energy: -45.134 flat angles C4'-P-C4' energy: -58.203 flat angles P-C4'-P energy: -45.366 tors. eta vs tors. theta energy: -78.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -866.814827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.814827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.814827 (E_RNA) where: Base-Base interactions energy: -606.880 where: short stacking energy: -267.321 Base-Backbone interact. energy: -2.973 local terms energy: -256.962016 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -50.052 flat angles C4'-P-C4' energy: -52.474 flat angles P-C4'-P energy: -38.746 tors. eta vs tors. theta energy: -70.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -882.398830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.398830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.398830 (E_RNA) where: Base-Base interactions energy: -605.471 where: short stacking energy: -264.785 Base-Backbone interact. energy: -2.154 local terms energy: -274.773969 where: bonds (distance) C4'-P energy: -43.971 bonds (distance) P-C4' energy: -51.754 flat angles C4'-P-C4' energy: -61.309 flat angles P-C4'-P energy: -34.213 tors. eta vs tors. theta energy: -83.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -805.153367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.153367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.153367 (E_RNA) where: Base-Base interactions energy: -558.402 where: short stacking energy: -224.380 Base-Backbone interact. energy: -0.786 local terms energy: -245.965207 where: bonds (distance) C4'-P energy: -43.564 bonds (distance) P-C4' energy: -46.284 flat angles C4'-P-C4' energy: -50.560 flat angles P-C4'-P energy: -35.338 tors. eta vs tors. theta energy: -70.219 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: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -782.122672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.122672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.122672 (E_RNA) where: Base-Base interactions energy: -539.922 where: short stacking energy: -244.628 Base-Backbone interact. energy: -1.065 local terms energy: -241.136111 where: bonds (distance) C4'-P energy: -49.629 bonds (distance) P-C4' energy: -49.718 flat angles C4'-P-C4' energy: -43.049 flat angles P-C4'-P energy: -34.341 tors. eta vs tors. theta energy: -64.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -666.176635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.176635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.176635 (E_RNA) where: Base-Base interactions energy: -439.395 where: short stacking energy: -218.783 Base-Backbone interact. energy: -0.534 local terms energy: -226.248516 where: bonds (distance) C4'-P energy: -42.221 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -37.566 tors. eta vs tors. theta energy: -59.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -593.571766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.571766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.571766 (E_RNA) where: Base-Base interactions energy: -390.595 where: short stacking energy: -173.031 Base-Backbone interact. energy: -1.604 local terms energy: -201.373580 where: bonds (distance) C4'-P energy: -52.093 bonds (distance) P-C4' energy: -50.349 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -32.886 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: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -508.776172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.776172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.776172 (E_RNA) where: Base-Base interactions energy: -316.120 where: short stacking energy: -152.759 Base-Backbone interact. energy: 2.970 local terms energy: -195.626632 where: bonds (distance) C4'-P energy: -42.813 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -44.449 flat angles P-C4'-P energy: -38.587 tors. eta vs tors. theta energy: -30.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -533.199713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.199713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.199713 (E_RNA) where: Base-Base interactions energy: -355.111 where: short stacking energy: -167.855 Base-Backbone interact. energy: -1.305 local terms energy: -176.784122 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -56.817 flat angles C4'-P-C4' energy: -46.129 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -34.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -229.747780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.747780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.747780 (E_RNA) where: Base-Base interactions energy: -73.355 where: short stacking energy: -64.555 Base-Backbone interact. energy: -0.756 local terms energy: -155.636309 where: bonds (distance) C4'-P energy: -42.191 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -27.444 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: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -871.568792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.568792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.568792 (E_RNA) where: Base-Base interactions energy: -603.092 where: short stacking energy: -257.988 Base-Backbone interact. energy: -2.581 local terms energy: -265.896520 where: bonds (distance) C4'-P energy: -47.598 bonds (distance) P-C4' energy: -58.101 flat angles C4'-P-C4' energy: -52.199 flat angles P-C4'-P energy: -37.621 tors. eta vs tors. theta energy: -70.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -912.668465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.668465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.668465 (E_RNA) where: Base-Base interactions energy: -623.100 where: short stacking energy: -269.412 Base-Backbone interact. energy: -0.886 local terms energy: -288.681637 where: bonds (distance) C4'-P energy: -57.338 bonds (distance) P-C4' energy: -48.054 flat angles C4'-P-C4' energy: -57.887 flat angles P-C4'-P energy: -43.964 tors. eta vs tors. theta energy: -81.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -815.015274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.015274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.015274 (E_RNA) where: Base-Base interactions energy: -561.600 where: short stacking energy: -239.555 Base-Backbone interact. energy: 1.858 local terms energy: -255.272923 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -47.099 flat angles C4'-P-C4' energy: -59.796 flat angles P-C4'-P energy: -37.232 tors. eta vs tors. theta energy: -67.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -887.131103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.131103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.131103 (E_RNA) where: Base-Base interactions energy: -607.818 where: short stacking energy: -260.829 Base-Backbone interact. energy: -0.527 local terms energy: -278.786080 where: bonds (distance) C4'-P energy: -56.089 bonds (distance) P-C4' energy: -47.746 flat angles C4'-P-C4' energy: -52.252 flat angles P-C4'-P energy: -41.780 tors. eta vs tors. theta energy: -80.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -772.472204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.472204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.472204 (E_RNA) where: Base-Base interactions energy: -532.783 where: short stacking energy: -229.400 Base-Backbone interact. energy: -0.685 local terms energy: -239.003513 where: bonds (distance) C4'-P energy: -35.976 bonds (distance) P-C4' energy: -53.095 flat angles C4'-P-C4' energy: -55.565 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -67.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -667.444107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.444107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.444107 (E_RNA) where: Base-Base interactions energy: -443.025 where: short stacking energy: -208.982 Base-Backbone interact. energy: -0.376 local terms energy: -224.042530 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -45.542 flat angles C4'-P-C4' energy: -53.591 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -51.137 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: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -603.201322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.201322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.201322 (E_RNA) where: Base-Base interactions energy: -401.064 where: short stacking energy: -164.237 Base-Backbone interact. energy: 0.903 local terms energy: -203.040375 where: bonds (distance) C4'-P energy: -45.967 bonds (distance) P-C4' energy: -48.515 flat angles C4'-P-C4' energy: -46.566 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -32.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -521.253363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.253363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.253363 (E_RNA) where: Base-Base interactions energy: -336.563 where: short stacking energy: -151.707 Base-Backbone interact. energy: -1.571 local terms energy: -183.119139 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -42.434 flat angles C4'-P-C4' energy: -41.262 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -30.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -520.450616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.450616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.450616 (E_RNA) where: Base-Base interactions energy: -310.659 where: short stacking energy: -126.289 Base-Backbone interact. energy: -1.599 local terms energy: -208.192332 where: bonds (distance) C4'-P energy: -55.352 bonds (distance) P-C4' energy: -49.204 flat angles C4'-P-C4' energy: -47.129 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -28.699 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: 10, replica: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -244.470609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.470609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.470609 (E_RNA) where: Base-Base interactions energy: -91.446 where: short stacking energy: -82.153 Base-Backbone interact. energy: 4.283 local terms energy: -157.307676 where: bonds (distance) C4'-P energy: -47.900 bonds (distance) P-C4' energy: -49.183 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: 2.010 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: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -903.059564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.059564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.059564 (E_RNA) where: Base-Base interactions energy: -627.182 where: short stacking energy: -276.437 Base-Backbone interact. energy: -0.209 local terms energy: -275.668858 where: bonds (distance) C4'-P energy: -52.578 bonds (distance) P-C4' energy: -48.998 flat angles C4'-P-C4' energy: -57.285 flat angles P-C4'-P energy: -40.195 tors. eta vs tors. theta energy: -76.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -894.721059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.721059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.721059 (E_RNA) where: Base-Base interactions energy: -624.261 where: short stacking energy: -266.918 Base-Backbone interact. energy: -1.189 local terms energy: -269.271640 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -49.834 flat angles C4'-P-C4' energy: -58.105 flat angles P-C4'-P energy: -39.592 tors. eta vs tors. theta energy: -79.175 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: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -826.798588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.798588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.798588 (E_RNA) where: Base-Base interactions energy: -560.641 where: short stacking energy: -242.887 Base-Backbone interact. energy: -1.742 local terms energy: -264.415673 where: bonds (distance) C4'-P energy: -53.386 bonds (distance) P-C4' energy: -41.388 flat angles C4'-P-C4' energy: -54.120 flat angles P-C4'-P energy: -43.511 tors. eta vs tors. theta energy: -72.010 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: 429 Temperature: 1.050000 Total energy: -878.972628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.972628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.972628 (E_RNA) where: Base-Base interactions energy: -603.913 where: short stacking energy: -270.001 Base-Backbone interact. energy: -0.349 local terms energy: -274.710213 where: bonds (distance) C4'-P energy: -49.875 bonds (distance) P-C4' energy: -48.195 flat angles C4'-P-C4' energy: -59.887 flat angles P-C4'-P energy: -31.162 tors. eta vs tors. theta energy: -85.591 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: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -784.579988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.579988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.579988 (E_RNA) where: Base-Base interactions energy: -542.113 where: short stacking energy: -231.738 Base-Backbone interact. energy: -0.510 local terms energy: -241.957021 where: bonds (distance) C4'-P energy: -43.800 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -54.030 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -68.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -650.579397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.579397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.579397 (E_RNA) where: Base-Base interactions energy: -436.614 where: short stacking energy: -186.853 Base-Backbone interact. energy: -1.091 local terms energy: -212.875274 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -49.502 flat angles C4'-P-C4' energy: -51.839 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -44.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -665.665432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.665432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.665432 (E_RNA) where: Base-Base interactions energy: -434.395 where: short stacking energy: -193.216 Base-Backbone interact. energy: 0.746 local terms energy: -232.016038 where: bonds (distance) C4'-P energy: -40.345 bonds (distance) P-C4' energy: -52.207 flat angles C4'-P-C4' energy: -51.352 flat angles P-C4'-P energy: -39.689 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -506.018281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.018281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.018281 (E_RNA) where: Base-Base interactions energy: -325.132 where: short stacking energy: -166.702 Base-Backbone interact. energy: 1.679 local terms energy: -182.565535 where: bonds (distance) C4'-P energy: -37.777 bonds (distance) P-C4' energy: -43.086 flat angles C4'-P-C4' energy: -40.591 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -37.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -601.550180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.550180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.550180 (E_RNA) where: Base-Base interactions energy: -399.654 where: short stacking energy: -184.589 Base-Backbone interact. energy: -2.647 local terms energy: -199.248452 where: bonds (distance) C4'-P energy: -40.682 bonds (distance) P-C4' energy: -48.640 flat angles C4'-P-C4' energy: -42.199 flat angles P-C4'-P energy: -29.065 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: 10, replica: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -253.771977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.771977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.771977 (E_RNA) where: Base-Base interactions energy: -101.645 where: short stacking energy: -62.588 Base-Backbone interact. energy: 1.106 local terms energy: -153.233281 where: bonds (distance) C4'-P energy: -51.671 bonds (distance) P-C4' energy: -47.055 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: 6.171 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: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -926.553627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.553627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.553627 (E_RNA) where: Base-Base interactions energy: -651.250 where: short stacking energy: -274.099 Base-Backbone interact. energy: -0.448 local terms energy: -274.854820 where: bonds (distance) C4'-P energy: -51.618 bonds (distance) P-C4' energy: -50.808 flat angles C4'-P-C4' energy: -54.877 flat angles P-C4'-P energy: -38.626 tors. eta vs tors. theta energy: -78.927 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: 2, replica: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -881.454340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.454340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.454340 (E_RNA) where: Base-Base interactions energy: -604.062 where: short stacking energy: -266.926 Base-Backbone interact. energy: -1.759 local terms energy: -275.633905 where: bonds (distance) C4'-P energy: -52.866 bonds (distance) P-C4' energy: -48.672 flat angles C4'-P-C4' energy: -59.340 flat angles P-C4'-P energy: -38.698 tors. eta vs tors. theta energy: -76.058 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: 430 Temperature: 1.000000 Total energy: -910.058712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.058712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.058712 (E_RNA) where: Base-Base interactions energy: -620.211 where: short stacking energy: -282.072 Base-Backbone interact. energy: 0.372 local terms energy: -290.220324 where: bonds (distance) C4'-P energy: -48.612 bonds (distance) P-C4' energy: -55.087 flat angles C4'-P-C4' energy: -55.092 flat angles P-C4'-P energy: -43.982 tors. eta vs tors. theta energy: -87.447 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: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -816.200667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.200667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.200667 (E_RNA) where: Base-Base interactions energy: -548.075 where: short stacking energy: -251.832 Base-Backbone interact. energy: -1.484 local terms energy: -266.641634 where: bonds (distance) C4'-P energy: -51.142 bonds (distance) P-C4' energy: -45.502 flat angles C4'-P-C4' energy: -59.176 flat angles P-C4'-P energy: -33.703 tors. eta vs tors. theta energy: -77.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -790.645390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.645390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.645390 (E_RNA) where: Base-Base interactions energy: -546.296 where: short stacking energy: -236.663 Base-Backbone interact. energy: 4.200 local terms energy: -248.549619 where: bonds (distance) C4'-P energy: -52.118 bonds (distance) P-C4' energy: -48.104 flat angles C4'-P-C4' energy: -52.185 flat angles P-C4'-P energy: -35.009 tors. eta vs tors. theta energy: -61.134 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: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -706.048386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.048386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.048386 (E_RNA) where: Base-Base interactions energy: -477.125 where: short stacking energy: -225.461 Base-Backbone interact. energy: -2.044 local terms energy: -226.879058 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -37.169 flat angles C4'-P-C4' energy: -54.819 flat angles P-C4'-P energy: -31.539 tors. eta vs tors. theta energy: -57.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -685.930466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.930466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.930466 (E_RNA) where: Base-Base interactions energy: -473.630 where: short stacking energy: -201.392 Base-Backbone interact. energy: 1.180 local terms energy: -213.480711 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -48.912 flat angles P-C4'-P energy: -32.843 tors. eta vs tors. theta energy: -50.959 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: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -533.908327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.908327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.908327 (E_RNA) where: Base-Base interactions energy: -343.911 where: short stacking energy: -155.852 Base-Backbone interact. energy: -0.385 local terms energy: -189.612529 where: bonds (distance) C4'-P energy: -39.950 bonds (distance) P-C4' energy: -55.477 flat angles C4'-P-C4' energy: -40.903 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -34.295 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: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -575.728490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.728490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.728490 (E_RNA) where: Base-Base interactions energy: -393.824 where: short stacking energy: -162.439 Base-Backbone interact. energy: 0.185 local terms energy: -182.089274 where: bonds (distance) C4'-P energy: -43.706 bonds (distance) P-C4' energy: -41.462 flat angles C4'-P-C4' energy: -43.917 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -232.443574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.443574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.443574 (E_RNA) where: Base-Base interactions energy: -96.894 where: short stacking energy: -72.382 Base-Backbone interact. energy: -1.440 local terms energy: -134.110297 where: bonds (distance) C4'-P energy: -36.614 bonds (distance) P-C4' energy: -39.538 flat angles C4'-P-C4' energy: -38.323 flat angles P-C4'-P energy: -19.904 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: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -922.355079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.355079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.355079 (E_RNA) where: Base-Base interactions energy: -637.870 where: short stacking energy: -271.411 Base-Backbone interact. energy: -0.969 local terms energy: -283.515396 where: bonds (distance) C4'-P energy: -52.103 bonds (distance) P-C4' energy: -54.108 flat angles C4'-P-C4' energy: -57.804 flat angles P-C4'-P energy: -38.063 tors. eta vs tors. theta energy: -81.437 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: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -913.917646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.917646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.917646 (E_RNA) where: Base-Base interactions energy: -638.225 where: short stacking energy: -283.176 Base-Backbone interact. energy: -1.992 local terms energy: -273.700984 where: bonds (distance) C4'-P energy: -46.020 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -53.995 flat angles P-C4'-P energy: -41.286 tors. eta vs tors. theta energy: -89.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -857.163714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.163714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.163714 (E_RNA) where: Base-Base interactions energy: -591.846 where: short stacking energy: -259.697 Base-Backbone interact. energy: -1.302 local terms energy: -264.015147 where: bonds (distance) C4'-P energy: -48.081 bonds (distance) P-C4' energy: -53.318 flat angles C4'-P-C4' energy: -54.874 flat angles P-C4'-P energy: -34.933 tors. eta vs tors. theta energy: -72.810 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: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -816.790551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.790551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.790551 (E_RNA) where: Base-Base interactions energy: -552.076 where: short stacking energy: -239.063 Base-Backbone interact. energy: -0.635 local terms energy: -264.079575 where: bonds (distance) C4'-P energy: -45.334 bonds (distance) P-C4' energy: -60.383 flat angles C4'-P-C4' energy: -48.964 flat angles P-C4'-P energy: -35.687 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: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -789.860646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.860646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.860646 (E_RNA) where: Base-Base interactions energy: -547.621 where: short stacking energy: -248.809 Base-Backbone interact. energy: -1.208 local terms energy: -241.032242 where: bonds (distance) C4'-P energy: -34.774 bonds (distance) P-C4' energy: -49.234 flat angles C4'-P-C4' energy: -57.599 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -69.767 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: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -701.274541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.274541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.274541 (E_RNA) where: Base-Base interactions energy: -467.233 where: short stacking energy: -207.725 Base-Backbone interact. energy: -1.345 local terms energy: -232.696936 where: bonds (distance) C4'-P energy: -45.085 bonds (distance) P-C4' energy: -49.343 flat angles C4'-P-C4' energy: -47.448 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -56.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -647.247277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.247277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.247277 (E_RNA) where: Base-Base interactions energy: -440.597 where: short stacking energy: -169.446 Base-Backbone interact. energy: -2.662 local terms energy: -203.988259 where: bonds (distance) C4'-P energy: -40.195 bonds (distance) P-C4' energy: -53.160 flat angles C4'-P-C4' energy: -46.758 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -36.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -616.534408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.534408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.534408 (E_RNA) where: Base-Base interactions energy: -426.512 where: short stacking energy: -198.645 Base-Backbone interact. energy: 3.516 local terms energy: -193.538038 where: bonds (distance) C4'-P energy: -36.876 bonds (distance) P-C4' energy: -41.309 flat angles C4'-P-C4' energy: -40.469 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -56.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -494.306257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.306257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.306257 (E_RNA) where: Base-Base interactions energy: -312.690 where: short stacking energy: -146.174 Base-Backbone interact. energy: 0.014 local terms energy: -181.630088 where: bonds (distance) C4'-P energy: -46.654 bonds (distance) P-C4' energy: -45.175 flat angles C4'-P-C4' energy: -38.951 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -23.544 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: 7 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -230.741021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.741021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.741021 (E_RNA) where: Base-Base interactions energy: -83.789 where: short stacking energy: -70.304 Base-Backbone interact. energy: 0.247 local terms energy: -147.199261 where: bonds (distance) C4'-P energy: -50.635 bonds (distance) P-C4' energy: -40.182 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -0.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -910.658714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.658714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.658714 (E_RNA) where: Base-Base interactions energy: -631.938 where: short stacking energy: -279.786 Base-Backbone interact. energy: -1.622 local terms energy: -277.099159 where: bonds (distance) C4'-P energy: -53.021 bonds (distance) P-C4' energy: -50.296 flat angles C4'-P-C4' energy: -53.380 flat angles P-C4'-P energy: -44.996 tors. eta vs tors. theta energy: -75.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -903.743891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.743891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.743891 (E_RNA) where: Base-Base interactions energy: -623.154 where: short stacking energy: -281.957 Base-Backbone interact. energy: -0.455 local terms energy: -280.134260 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -54.437 flat angles C4'-P-C4' energy: -56.914 flat angles P-C4'-P energy: -41.053 tors. eta vs tors. theta energy: -82.619 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: 3, replica: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -843.744426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.744426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.744426 (E_RNA) where: Base-Base interactions energy: -584.810 where: short stacking energy: -236.742 Base-Backbone interact. energy: -2.991 local terms energy: -255.943116 where: bonds (distance) C4'-P energy: -38.101 bonds (distance) P-C4' energy: -55.904 flat angles C4'-P-C4' energy: -56.457 flat angles P-C4'-P energy: -37.250 tors. eta vs tors. theta energy: -68.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -831.084738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.084738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.084738 (E_RNA) where: Base-Base interactions energy: -576.744 where: short stacking energy: -244.240 Base-Backbone interact. energy: -1.987 local terms energy: -252.354169 where: bonds (distance) C4'-P energy: -50.890 bonds (distance) P-C4' energy: -42.857 flat angles C4'-P-C4' energy: -54.427 flat angles P-C4'-P energy: -34.502 tors. eta vs tors. theta energy: -69.678 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: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -789.034225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.034225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.034225 (E_RNA) where: Base-Base interactions energy: -546.590 where: short stacking energy: -242.211 Base-Backbone interact. energy: -0.881 local terms energy: -241.563233 where: bonds (distance) C4'-P energy: -44.645 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -50.416 flat angles P-C4'-P energy: -37.124 tors. eta vs tors. theta energy: -63.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -701.167690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.167690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.167690 (E_RNA) where: Base-Base interactions energy: -454.895 where: short stacking energy: -211.797 Base-Backbone interact. energy: -0.837 local terms energy: -245.436549 where: bonds (distance) C4'-P energy: -44.475 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -50.486 flat angles P-C4'-P energy: -39.289 tors. eta vs tors. theta energy: -67.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -663.745194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.745194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.745194 (E_RNA) where: Base-Base interactions energy: -441.026 where: short stacking energy: -196.403 Base-Backbone interact. energy: -1.372 local terms energy: -221.347148 where: bonds (distance) C4'-P energy: -39.491 bonds (distance) P-C4' energy: -51.990 flat angles C4'-P-C4' energy: -52.422 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -45.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -570.971949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.971949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.971949 (E_RNA) where: Base-Base interactions energy: -373.794 where: short stacking energy: -166.883 Base-Backbone interact. energy: 2.847 local terms energy: -200.024941 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -47.157 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -35.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -486.400521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.400521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.400521 (E_RNA) where: Base-Base interactions energy: -301.855 where: short stacking energy: -147.926 Base-Backbone interact. energy: -3.758 local terms energy: -180.787091 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -47.686 flat angles C4'-P-C4' energy: -44.373 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -29.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -222.820247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.820247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.820247 (E_RNA) where: Base-Base interactions energy: -94.294 where: short stacking energy: -81.281 Base-Backbone interact. energy: 0.529 local terms energy: -129.055792 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -39.093 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -4.140 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: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -916.368162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.368162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.368162 (E_RNA) where: Base-Base interactions energy: -631.082 where: short stacking energy: -278.929 Base-Backbone interact. energy: -0.554 local terms energy: -284.732646 where: bonds (distance) C4'-P energy: -50.235 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -63.869 flat angles P-C4'-P energy: -40.596 tors. eta vs tors. theta energy: -83.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -897.006286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.006286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.006286 (E_RNA) where: Base-Base interactions energy: -625.553 where: short stacking energy: -272.721 Base-Backbone interact. energy: -0.314 local terms energy: -271.139401 where: bonds (distance) C4'-P energy: -51.988 bonds (distance) P-C4' energy: -50.074 flat angles C4'-P-C4' energy: -51.419 flat angles P-C4'-P energy: -35.460 tors. eta vs tors. theta energy: -82.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -873.260797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.260797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.260797 (E_RNA) where: Base-Base interactions energy: -611.912 where: short stacking energy: -255.216 Base-Backbone interact. energy: -1.134 local terms energy: -260.214312 where: bonds (distance) C4'-P energy: -48.695 bonds (distance) P-C4' energy: -40.335 flat angles C4'-P-C4' energy: -54.863 flat angles P-C4'-P energy: -33.688 tors. eta vs tors. theta energy: -82.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -839.385028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.385028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.385028 (E_RNA) where: Base-Base interactions energy: -580.883 where: short stacking energy: -245.136 Base-Backbone interact. energy: -1.453 local terms energy: -257.049883 where: bonds (distance) C4'-P energy: -45.351 bonds (distance) P-C4' energy: -54.495 flat angles C4'-P-C4' energy: -48.444 flat angles P-C4'-P energy: -36.558 tors. eta vs tors. theta energy: -72.202 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: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -737.285241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.285241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.285241 (E_RNA) where: Base-Base interactions energy: -500.362 where: short stacking energy: -211.321 Base-Backbone interact. energy: -0.593 local terms energy: -236.329888 where: bonds (distance) C4'-P energy: -46.785 bonds (distance) P-C4' energy: -50.968 flat angles C4'-P-C4' energy: -49.570 flat angles P-C4'-P energy: -36.781 tors. eta vs tors. theta energy: -52.226 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: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -712.243454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.243454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.243454 (E_RNA) where: Base-Base interactions energy: -475.745 where: short stacking energy: -206.916 Base-Backbone interact. energy: -0.648 local terms energy: -235.850520 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -47.549 flat angles C4'-P-C4' energy: -48.159 flat angles P-C4'-P energy: -35.006 tors. eta vs tors. theta energy: -60.497 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: 433 Temperature: 1.200000 Total energy: -645.519430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.519430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.519430 (E_RNA) where: Base-Base interactions energy: -415.187 where: short stacking energy: -173.061 Base-Backbone interact. energy: -4.428 local terms energy: -225.904866 where: bonds (distance) C4'-P energy: -51.336 bonds (distance) P-C4' energy: -39.336 flat angles C4'-P-C4' energy: -58.374 flat angles P-C4'-P energy: -33.559 tors. eta vs tors. theta energy: -43.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -599.451329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.451329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.451329 (E_RNA) where: Base-Base interactions energy: -400.326 where: short stacking energy: -169.790 Base-Backbone interact. energy: -0.724 local terms energy: -198.400636 where: bonds (distance) C4'-P energy: -45.305 bonds (distance) P-C4' energy: -38.248 flat angles C4'-P-C4' energy: -49.943 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -37.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -494.128265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.128265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.128265 (E_RNA) where: Base-Base interactions energy: -289.178 where: short stacking energy: -150.696 Base-Backbone interact. energy: -0.539 local terms energy: -204.411615 where: bonds (distance) C4'-P energy: -43.085 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -54.442 flat angles P-C4'-P energy: -35.134 tors. eta vs tors. theta energy: -31.402 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: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -219.033879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.033879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.033879 (E_RNA) where: Base-Base interactions energy: -87.637 where: short stacking energy: -59.221 Base-Backbone interact. energy: -0.236 local terms energy: -131.161454 where: bonds (distance) C4'-P energy: -44.833 bonds (distance) P-C4' energy: -47.197 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: 8.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -931.377532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.377532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.377532 (E_RNA) where: Base-Base interactions energy: -637.952 where: short stacking energy: -280.222 Base-Backbone interact. energy: -0.896 local terms energy: -292.529599 where: bonds (distance) C4'-P energy: -48.377 bonds (distance) P-C4' energy: -55.872 flat angles C4'-P-C4' energy: -64.550 flat angles P-C4'-P energy: -38.635 tors. eta vs tors. theta energy: -85.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -889.752359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.752359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.752359 (E_RNA) where: Base-Base interactions energy: -616.917 where: short stacking energy: -268.629 Base-Backbone interact. energy: -1.353 local terms energy: -271.482239 where: bonds (distance) C4'-P energy: -35.775 bonds (distance) P-C4' energy: -53.812 flat angles C4'-P-C4' energy: -60.588 flat angles P-C4'-P energy: -36.619 tors. eta vs tors. theta energy: -84.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -846.037761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.037761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.037761 (E_RNA) where: Base-Base interactions energy: -585.124 where: short stacking energy: -255.897 Base-Backbone interact. energy: -0.873 local terms energy: -260.041376 where: bonds (distance) C4'-P energy: -48.922 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -55.204 flat angles P-C4'-P energy: -40.394 tors. eta vs tors. theta energy: -68.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -823.192141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.192141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.192141 (E_RNA) where: Base-Base interactions energy: -566.320 where: short stacking energy: -232.199 Base-Backbone interact. energy: -2.444 local terms energy: -254.428862 where: bonds (distance) C4'-P energy: -33.257 bonds (distance) P-C4' energy: -49.947 flat angles C4'-P-C4' energy: -56.619 flat angles P-C4'-P energy: -41.471 tors. eta vs tors. theta energy: -73.136 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: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -777.716437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.716437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.716437 (E_RNA) where: Base-Base interactions energy: -531.744 where: short stacking energy: -226.566 Base-Backbone interact. energy: -1.053 local terms energy: -244.918807 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -48.354 flat angles C4'-P-C4' energy: -54.151 flat angles P-C4'-P energy: -36.377 tors. eta vs tors. theta energy: -59.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -717.481240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.481240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.481240 (E_RNA) where: Base-Base interactions energy: -492.732 where: short stacking energy: -219.697 Base-Backbone interact. energy: -0.892 local terms energy: -223.857355 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -35.576 flat angles C4'-P-C4' energy: -53.764 flat angles P-C4'-P energy: -36.052 tors. eta vs tors. theta energy: -55.202 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: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -646.724470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.724470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.724470 (E_RNA) where: Base-Base interactions energy: -450.685 where: short stacking energy: -184.246 Base-Backbone interact. energy: -0.624 local terms energy: -195.414876 where: bonds (distance) C4'-P energy: -36.103 bonds (distance) P-C4' energy: -44.163 flat angles C4'-P-C4' energy: -48.924 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -33.834 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: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -587.659786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.659786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.659786 (E_RNA) where: Base-Base interactions energy: -392.548 where: short stacking energy: -175.054 Base-Backbone interact. energy: 0.812 local terms energy: -195.923757 where: bonds (distance) C4'-P energy: -40.206 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -50.836 flat angles P-C4'-P energy: -35.661 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -492.954370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.954370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.954370 (E_RNA) where: Base-Base interactions energy: -296.211 where: short stacking energy: -134.985 Base-Backbone interact. energy: -0.628 local terms energy: -196.115241 where: bonds (distance) C4'-P energy: -38.232 bonds (distance) P-C4' energy: -38.581 flat angles C4'-P-C4' energy: -44.024 flat angles P-C4'-P energy: -39.659 tors. eta vs tors. theta energy: -35.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -229.632401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.632401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.632401 (E_RNA) where: Base-Base interactions energy: -82.413 where: short stacking energy: -76.434 Base-Backbone interact. energy: 0.033 local terms energy: -147.251544 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -2.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -916.617977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.617977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.617977 (E_RNA) where: Base-Base interactions energy: -635.207 where: short stacking energy: -278.633 Base-Backbone interact. energy: -1.249 local terms energy: -280.162035 where: bonds (distance) C4'-P energy: -45.377 bonds (distance) P-C4' energy: -59.337 flat angles C4'-P-C4' energy: -56.490 flat angles P-C4'-P energy: -36.328 tors. eta vs tors. theta energy: -82.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -883.268937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.268937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.268937 (E_RNA) where: Base-Base interactions energy: -619.927 where: short stacking energy: -250.485 Base-Backbone interact. energy: -0.276 local terms energy: -263.065906 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -54.070 flat angles C4'-P-C4' energy: -56.718 flat angles P-C4'-P energy: -39.347 tors. eta vs tors. theta energy: -71.090 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: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -861.425443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.425443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.425443 (E_RNA) where: Base-Base interactions energy: -584.703 where: short stacking energy: -258.550 Base-Backbone interact. energy: -1.002 local terms energy: -275.721125 where: bonds (distance) C4'-P energy: -51.260 bonds (distance) P-C4' energy: -55.364 flat angles C4'-P-C4' energy: -58.290 flat angles P-C4'-P energy: -37.231 tors. eta vs tors. theta energy: -73.576 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: 435 Temperature: 1.050000 Total energy: -825.145584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.145584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.145584 (E_RNA) where: Base-Base interactions energy: -569.368 where: short stacking energy: -251.140 Base-Backbone interact. energy: -1.531 local terms energy: -254.246409 where: bonds (distance) C4'-P energy: -49.194 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -54.949 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -73.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -790.354583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.354583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.354583 (E_RNA) where: Base-Base interactions energy: -536.448 where: short stacking energy: -223.734 Base-Backbone interact. energy: -1.608 local terms energy: -252.298886 where: bonds (distance) C4'-P energy: -49.866 bonds (distance) P-C4' energy: -48.349 flat angles C4'-P-C4' energy: -49.774 flat angles P-C4'-P energy: -31.812 tors. eta vs tors. theta energy: -72.497 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: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -690.942758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.942758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.942758 (E_RNA) where: Base-Base interactions energy: -444.061 where: short stacking energy: -200.599 Base-Backbone interact. energy: -0.265 local terms energy: -246.616859 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -55.504 flat angles C4'-P-C4' energy: -57.341 flat angles P-C4'-P energy: -35.286 tors. eta vs tors. theta energy: -53.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -657.910472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.910472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.910472 (E_RNA) where: Base-Base interactions energy: -423.894 where: short stacking energy: -183.123 Base-Backbone interact. energy: -1.341 local terms energy: -232.675184 where: bonds (distance) C4'-P energy: -49.328 bonds (distance) P-C4' energy: -40.997 flat angles C4'-P-C4' energy: -53.160 flat angles P-C4'-P energy: -39.457 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -602.898803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.898803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.898803 (E_RNA) where: Base-Base interactions energy: -405.888 where: short stacking energy: -175.671 Base-Backbone interact. energy: -0.652 local terms energy: -196.358918 where: bonds (distance) C4'-P energy: -37.607 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -481.396978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.396978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.396978 (E_RNA) where: Base-Base interactions energy: -296.585 where: short stacking energy: -152.819 Base-Backbone interact. energy: -1.139 local terms energy: -183.673178 where: bonds (distance) C4'-P energy: -37.705 bonds (distance) P-C4' energy: -38.348 flat angles C4'-P-C4' energy: -42.405 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -37.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -216.074297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.074297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.074297 (E_RNA) where: Base-Base interactions energy: -75.110 where: short stacking energy: -62.759 Base-Backbone interact. energy: -0.748 local terms energy: -140.216377 where: bonds (distance) C4'-P energy: -48.159 bonds (distance) P-C4' energy: -46.661 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: 7.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -900.183009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.183009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.183009 (E_RNA) where: Base-Base interactions energy: -631.703 where: short stacking energy: -262.824 Base-Backbone interact. energy: -1.737 local terms energy: -266.742933 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -53.229 flat angles C4'-P-C4' energy: -56.882 flat angles P-C4'-P energy: -40.201 tors. eta vs tors. theta energy: -69.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -899.599592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.599592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.599592 (E_RNA) where: Base-Base interactions energy: -620.060 where: short stacking energy: -267.084 Base-Backbone interact. energy: -3.251 local terms energy: -276.288788 where: bonds (distance) C4'-P energy: -40.832 bonds (distance) P-C4' energy: -49.193 flat angles C4'-P-C4' energy: -62.079 flat angles P-C4'-P energy: -44.470 tors. eta vs tors. theta energy: -79.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -857.779683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.779683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.779683 (E_RNA) where: Base-Base interactions energy: -575.575 where: short stacking energy: -260.299 Base-Backbone interact. energy: -1.077 local terms energy: -281.127950 where: bonds (distance) C4'-P energy: -51.649 bonds (distance) P-C4' energy: -56.424 flat angles C4'-P-C4' energy: -53.481 flat angles P-C4'-P energy: -40.657 tors. eta vs tors. theta energy: -78.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -835.224643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.224643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.224643 (E_RNA) where: Base-Base interactions energy: -585.003 where: short stacking energy: -262.396 Base-Backbone interact. energy: -0.513 local terms energy: -249.708180 where: bonds (distance) C4'-P energy: -42.787 bonds (distance) P-C4' energy: -46.265 flat angles C4'-P-C4' energy: -52.358 flat angles P-C4'-P energy: -31.563 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: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -792.266771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.266771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.266771 (E_RNA) where: Base-Base interactions energy: -533.349 where: short stacking energy: -240.911 Base-Backbone interact. energy: -1.150 local terms energy: -257.767563 where: bonds (distance) C4'-P energy: -43.004 bonds (distance) P-C4' energy: -49.784 flat angles C4'-P-C4' energy: -58.490 flat angles P-C4'-P energy: -37.601 tors. eta vs tors. theta energy: -68.888 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: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -701.678457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.678457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.678457 (E_RNA) where: Base-Base interactions energy: -454.922 where: short stacking energy: -218.284 Base-Backbone interact. energy: -1.795 local terms energy: -244.961593 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -55.829 flat angles C4'-P-C4' energy: -43.258 flat angles P-C4'-P energy: -38.948 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: 7, replica: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -647.532546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.532546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.532546 (E_RNA) where: Base-Base interactions energy: -426.821 where: short stacking energy: -173.856 Base-Backbone interact. energy: -3.417 local terms energy: -217.294564 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -40.375 flat angles C4'-P-C4' energy: -49.042 flat angles P-C4'-P energy: -36.390 tors. eta vs tors. theta energy: -45.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -568.468681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.468681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.468681 (E_RNA) where: Base-Base interactions energy: -367.044 where: short stacking energy: -164.950 Base-Backbone interact. energy: 0.513 local terms energy: -201.937529 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -50.593 flat angles C4'-P-C4' energy: -43.896 flat angles P-C4'-P energy: -35.995 tors. eta vs tors. theta energy: -30.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -479.856768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.856768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.856768 (E_RNA) where: Base-Base interactions energy: -310.762 where: short stacking energy: -137.651 Base-Backbone interact. energy: -1.097 local terms energy: -167.997603 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -35.675 flat angles C4'-P-C4' energy: -43.013 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -16.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -223.687679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.687679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.687679 (E_RNA) where: Base-Base interactions energy: -94.561 where: short stacking energy: -86.324 Base-Backbone interact. energy: -0.659 local terms energy: -128.467753 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -10.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -906.731257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.731257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.731257 (E_RNA) where: Base-Base interactions energy: -629.021 where: short stacking energy: -272.806 Base-Backbone interact. energy: -1.576 local terms energy: -276.134524 where: bonds (distance) C4'-P energy: -46.873 bonds (distance) P-C4' energy: -56.021 flat angles C4'-P-C4' energy: -57.209 flat angles P-C4'-P energy: -35.721 tors. eta vs tors. theta energy: -80.310 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: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -879.845791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.845791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.845791 (E_RNA) where: Base-Base interactions energy: -610.085 where: short stacking energy: -258.587 Base-Backbone interact. energy: -0.936 local terms energy: -268.824414 where: bonds (distance) C4'-P energy: -50.731 bonds (distance) P-C4' energy: -51.720 flat angles C4'-P-C4' energy: -56.619 flat angles P-C4'-P energy: -36.612 tors. eta vs tors. theta energy: -73.143 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: 3, replica: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -844.659919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.659919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.659919 (E_RNA) where: Base-Base interactions energy: -574.869 where: short stacking energy: -252.508 Base-Backbone interact. energy: -0.034 local terms energy: -269.756738 where: bonds (distance) C4'-P energy: -51.060 bonds (distance) P-C4' energy: -50.544 flat angles C4'-P-C4' energy: -54.863 flat angles P-C4'-P energy: -41.606 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: 437 Temperature: 1.050000 Total energy: -804.278204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.278204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.278204 (E_RNA) where: Base-Base interactions energy: -539.390 where: short stacking energy: -239.521 Base-Backbone interact. energy: -0.607 local terms energy: -264.280792 where: bonds (distance) C4'-P energy: -57.310 bonds (distance) P-C4' energy: -50.038 flat angles C4'-P-C4' energy: -47.502 flat angles P-C4'-P energy: -37.036 tors. eta vs tors. theta energy: -72.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -799.412685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.412685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.412685 (E_RNA) where: Base-Base interactions energy: -545.840 where: short stacking energy: -249.624 Base-Backbone interact. energy: -0.737 local terms energy: -252.834727 where: bonds (distance) C4'-P energy: -51.910 bonds (distance) P-C4' energy: -49.674 flat angles C4'-P-C4' energy: -51.185 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -68.154 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: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -717.194122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.194122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.194122 (E_RNA) where: Base-Base interactions energy: -467.849 where: short stacking energy: -203.374 Base-Backbone interact. energy: -0.207 local terms energy: -249.138118 where: bonds (distance) C4'-P energy: -44.133 bonds (distance) P-C4' energy: -53.592 flat angles C4'-P-C4' energy: -57.976 flat angles P-C4'-P energy: -37.714 tors. eta vs tors. theta energy: -55.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -616.833526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.833526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.833526 (E_RNA) where: Base-Base interactions energy: -402.640 where: short stacking energy: -181.779 Base-Backbone interact. energy: -0.477 local terms energy: -213.716925 where: bonds (distance) C4'-P energy: -47.340 bonds (distance) P-C4' energy: -40.909 flat angles C4'-P-C4' energy: -46.608 flat angles P-C4'-P energy: -37.676 tors. eta vs tors. theta energy: -41.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -612.279408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.279408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.279408 (E_RNA) where: Base-Base interactions energy: -403.436 where: short stacking energy: -185.780 Base-Backbone interact. energy: -0.630 local terms energy: -208.213575 where: bonds (distance) C4'-P energy: -35.137 bonds (distance) P-C4' energy: -51.966 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -45.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -431.594972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.594972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.594972 (E_RNA) where: Base-Base interactions energy: -245.271 where: short stacking energy: -122.011 Base-Backbone interact. energy: -0.139 local terms energy: -186.185293 where: bonds (distance) C4'-P energy: -46.840 bonds (distance) P-C4' energy: -46.377 flat angles C4'-P-C4' energy: -46.611 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -19.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -227.497512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.497512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.497512 (E_RNA) where: Base-Base interactions energy: -83.147 where: short stacking energy: -76.590 Base-Backbone interact. energy: 2.069 local terms energy: -146.419875 where: bonds (distance) C4'-P energy: -48.168 bonds (distance) P-C4' energy: -38.498 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -4.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -916.968495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.968495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.968495 (E_RNA) where: Base-Base interactions energy: -646.010 where: short stacking energy: -281.950 Base-Backbone interact. energy: -0.563 local terms energy: -270.396212 where: bonds (distance) C4'-P energy: -36.220 bonds (distance) P-C4' energy: -55.845 flat angles C4'-P-C4' energy: -54.156 flat angles P-C4'-P energy: -39.462 tors. eta vs tors. theta energy: -84.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -887.364740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.364740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.364740 (E_RNA) where: Base-Base interactions energy: -616.784 where: short stacking energy: -258.966 Base-Backbone interact. energy: -0.875 local terms energy: -269.706463 where: bonds (distance) C4'-P energy: -48.662 bonds (distance) P-C4' energy: -52.042 flat angles C4'-P-C4' energy: -52.485 flat angles P-C4'-P energy: -39.480 tors. eta vs tors. theta energy: -77.038 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: 3, replica: 9 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -838.658476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.658476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.658476 (E_RNA) where: Base-Base interactions energy: -567.431 where: short stacking energy: -256.907 Base-Backbone interact. energy: -1.482 local terms energy: -269.745523 where: bonds (distance) C4'-P energy: -54.767 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -56.399 flat angles P-C4'-P energy: -36.042 tors. eta vs tors. theta energy: -74.676 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: 438 Temperature: 1.050000 Total energy: -819.156080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.156080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.156080 (E_RNA) where: Base-Base interactions energy: -555.684 where: short stacking energy: -243.242 Base-Backbone interact. energy: 0.219 local terms energy: -263.690944 where: bonds (distance) C4'-P energy: -43.596 bonds (distance) P-C4' energy: -45.467 flat angles C4'-P-C4' energy: -59.785 flat angles P-C4'-P energy: -40.789 tors. eta vs tors. theta energy: -74.054 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: 5, replica: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -805.634849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.634849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.634849 (E_RNA) where: Base-Base interactions energy: -564.830 where: short stacking energy: -238.095 Base-Backbone interact. energy: 0.248 local terms energy: -241.053540 where: bonds (distance) C4'-P energy: -45.133 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -51.993 flat angles P-C4'-P energy: -39.179 tors. eta vs tors. theta energy: -64.553 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: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -721.718157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.718157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.718157 (E_RNA) where: Base-Base interactions energy: -478.397 where: short stacking energy: -217.045 Base-Backbone interact. energy: -2.053 local terms energy: -241.268512 where: bonds (distance) C4'-P energy: -44.791 bonds (distance) P-C4' energy: -53.578 flat angles C4'-P-C4' energy: -44.817 flat angles P-C4'-P energy: -36.263 tors. eta vs tors. theta energy: -61.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -655.785412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.785412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.785412 (E_RNA) where: Base-Base interactions energy: -434.718 where: short stacking energy: -192.343 Base-Backbone interact. energy: -0.273 local terms energy: -220.794529 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -50.578 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -50.422 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: 8, replica: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -579.561562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.561562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.561562 (E_RNA) where: Base-Base interactions energy: -385.951 where: short stacking energy: -176.845 Base-Backbone interact. energy: -1.582 local terms energy: -192.028580 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -43.088 flat angles C4'-P-C4' energy: -39.945 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -38.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -433.924595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.924595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.924595 (E_RNA) where: Base-Base interactions energy: -269.187 where: short stacking energy: -131.470 Base-Backbone interact. energy: 0.914 local terms energy: -165.651469 where: bonds (distance) C4'-P energy: -33.834 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -39.561 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -28.323 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: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -258.544509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.544509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.544509 (E_RNA) where: Base-Base interactions energy: -100.776 where: short stacking energy: -66.472 Base-Backbone interact. energy: -1.237 local terms energy: -156.531140 where: bonds (distance) C4'-P energy: -43.203 bonds (distance) P-C4' energy: -50.643 flat angles C4'-P-C4' energy: -40.202 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: 4.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -905.238495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.238495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.238495 (E_RNA) where: Base-Base interactions energy: -607.032 where: short stacking energy: -270.339 Base-Backbone interact. energy: -0.231 local terms energy: -297.975743 where: bonds (distance) C4'-P energy: -51.864 bonds (distance) P-C4' energy: -58.457 flat angles C4'-P-C4' energy: -55.402 flat angles P-C4'-P energy: -44.046 tors. eta vs tors. theta energy: -88.207 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: 439 Temperature: 0.950000 Total energy: -892.626668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.626668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.626668 (E_RNA) where: Base-Base interactions energy: -613.173 where: short stacking energy: -269.870 Base-Backbone interact. energy: -3.583 local terms energy: -275.870421 where: bonds (distance) C4'-P energy: -56.668 bonds (distance) P-C4' energy: -48.261 flat angles C4'-P-C4' energy: -57.717 flat angles P-C4'-P energy: -35.242 tors. eta vs tors. theta energy: -77.982 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: 439 Temperature: 1.000000 Total energy: -841.675214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.675214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.675214 (E_RNA) where: Base-Base interactions energy: -579.044 where: short stacking energy: -266.431 Base-Backbone interact. energy: -2.591 local terms energy: -260.040706 where: bonds (distance) C4'-P energy: -46.755 bonds (distance) P-C4' energy: -40.625 flat angles C4'-P-C4' energy: -55.904 flat angles P-C4'-P energy: -37.668 tors. eta vs tors. theta energy: -79.089 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: 439 Temperature: 1.050000 Total energy: -824.055008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.055008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.055008 (E_RNA) where: Base-Base interactions energy: -584.679 where: short stacking energy: -245.690 Base-Backbone interact. energy: -1.508 local terms energy: -237.868244 where: bonds (distance) C4'-P energy: -50.269 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -40.934 flat angles P-C4'-P energy: -39.728 tors. eta vs tors. theta energy: -64.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -797.635781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.635781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.635781 (E_RNA) where: Base-Base interactions energy: -546.119 where: short stacking energy: -248.033 Base-Backbone interact. energy: -0.948 local terms energy: -250.569367 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -54.772 flat angles P-C4'-P energy: -32.346 tors. eta vs tors. theta energy: -74.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -684.954934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.954934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.954934 (E_RNA) where: Base-Base interactions energy: -462.204 where: short stacking energy: -220.624 Base-Backbone interact. energy: -1.194 local terms energy: -221.557676 where: bonds (distance) C4'-P energy: -45.961 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -47.264 flat angles P-C4'-P energy: -36.521 tors. eta vs tors. theta energy: -52.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -668.297406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.297406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.297406 (E_RNA) where: Base-Base interactions energy: -460.330 where: short stacking energy: -210.113 Base-Backbone interact. energy: -1.159 local terms energy: -206.808349 where: bonds (distance) C4'-P energy: -34.938 bonds (distance) P-C4' energy: -48.744 flat angles C4'-P-C4' energy: -44.912 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -590.016665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.016665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.016665 (E_RNA) where: Base-Base interactions energy: -375.299 where: short stacking energy: -166.585 Base-Backbone interact. energy: -1.214 local terms energy: -213.503783 where: bonds (distance) C4'-P energy: -46.187 bonds (distance) P-C4' energy: -51.288 flat angles C4'-P-C4' energy: -47.551 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -39.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -449.735343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.735343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.735343 (E_RNA) where: Base-Base interactions energy: -284.972 where: short stacking energy: -131.108 Base-Backbone interact. energy: -0.380 local terms energy: -164.383428 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -40.683 flat angles C4'-P-C4' energy: -39.010 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -15.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -269.054516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.054516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.054516 (E_RNA) where: Base-Base interactions energy: -109.575 where: short stacking energy: -69.129 Base-Backbone interact. energy: -0.412 local terms energy: -159.067057 where: bonds (distance) C4'-P energy: -48.720 bonds (distance) P-C4' energy: -47.880 flat angles C4'-P-C4' energy: -40.731 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: 0.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -910.138911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.138911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.138911 (E_RNA) where: Base-Base interactions energy: -630.750 where: short stacking energy: -288.017 Base-Backbone interact. energy: -0.151 local terms energy: -279.237972 where: bonds (distance) C4'-P energy: -55.154 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -58.182 flat angles P-C4'-P energy: -36.762 tors. eta vs tors. theta energy: -87.474 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: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -896.830116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.830116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.830116 (E_RNA) where: Base-Base interactions energy: -634.541 where: short stacking energy: -275.593 Base-Backbone interact. energy: 0.610 local terms energy: -262.898714 where: bonds (distance) C4'-P energy: -51.537 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -56.953 flat angles P-C4'-P energy: -36.835 tors. eta vs tors. theta energy: -75.534 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: 3, replica: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -858.552144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.552144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.552144 (E_RNA) where: Base-Base interactions energy: -596.420 where: short stacking energy: -256.821 Base-Backbone interact. energy: -0.521 local terms energy: -261.611299 where: bonds (distance) C4'-P energy: -50.961 bonds (distance) P-C4' energy: -34.626 flat angles C4'-P-C4' energy: -57.732 flat angles P-C4'-P energy: -39.146 tors. eta vs tors. theta energy: -79.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -800.219229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.219229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.219229 (E_RNA) where: Base-Base interactions energy: -541.466 where: short stacking energy: -232.693 Base-Backbone interact. energy: -1.418 local terms energy: -257.335294 where: bonds (distance) C4'-P energy: -48.286 bonds (distance) P-C4' energy: -52.681 flat angles C4'-P-C4' energy: -50.487 flat angles P-C4'-P energy: -40.131 tors. eta vs tors. theta energy: -65.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -809.253568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.253568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.253568 (E_RNA) where: Base-Base interactions energy: -545.873 where: short stacking energy: -228.786 Base-Backbone interact. energy: -1.451 local terms energy: -261.930381 where: bonds (distance) C4'-P energy: -51.828 bonds (distance) P-C4' energy: -49.036 flat angles C4'-P-C4' energy: -58.189 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -73.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -644.378758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.378758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.378758 (E_RNA) where: Base-Base interactions energy: -440.177 where: short stacking energy: -215.966 Base-Backbone interact. energy: 0.843 local terms energy: -205.044730 where: bonds (distance) C4'-P energy: -41.233 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -46.825 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -52.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -665.119605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.119605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.119605 (E_RNA) where: Base-Base interactions energy: -454.549 where: short stacking energy: -190.844 Base-Backbone interact. energy: -0.638 local terms energy: -209.932239 where: bonds (distance) C4'-P energy: -33.067 bonds (distance) P-C4' energy: -54.641 flat angles C4'-P-C4' energy: -44.734 flat angles P-C4'-P energy: -33.941 tors. eta vs tors. theta energy: -43.550 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: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -596.768820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.768820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.768820 (E_RNA) where: Base-Base interactions energy: -385.110 where: short stacking energy: -184.842 Base-Backbone interact. energy: 2.090 local terms energy: -213.748001 where: bonds (distance) C4'-P energy: -43.109 bonds (distance) P-C4' energy: -50.605 flat angles C4'-P-C4' energy: -42.926 flat angles P-C4'-P energy: -36.168 tors. eta vs tors. theta energy: -40.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -428.084852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.084852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.084852 (E_RNA) where: Base-Base interactions energy: -250.262 where: short stacking energy: -133.838 Base-Backbone interact. energy: -0.740 local terms energy: -177.082929 where: bonds (distance) C4'-P energy: -36.718 bonds (distance) P-C4' energy: -43.791 flat angles C4'-P-C4' energy: -49.405 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: -17.315 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: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -221.205077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.205077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.205077 (E_RNA) where: Base-Base interactions energy: -92.194 where: short stacking energy: -76.625 Base-Backbone interact. energy: 0.373 local terms energy: -129.383755 where: bonds (distance) C4'-P energy: -35.729 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: 8.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -908.533229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.533229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.533229 (E_RNA) where: Base-Base interactions energy: -631.385 where: short stacking energy: -272.215 Base-Backbone interact. energy: -1.442 local terms energy: -275.706231 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -54.335 flat angles C4'-P-C4' energy: -55.016 flat angles P-C4'-P energy: -40.795 tors. eta vs tors. theta energy: -81.153 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: 5 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -934.528626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.528626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.528626 (E_RNA) where: Base-Base interactions energy: -656.743 where: short stacking energy: -290.679 Base-Backbone interact. energy: -1.714 local terms energy: -276.072069 where: bonds (distance) C4'-P energy: -46.359 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -57.490 flat angles P-C4'-P energy: -40.246 tors. eta vs tors. theta energy: -86.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -843.278329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.278329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.278329 (E_RNA) where: Base-Base interactions energy: -578.562 where: short stacking energy: -265.635 Base-Backbone interact. energy: -0.540 local terms energy: -264.176838 where: bonds (distance) C4'-P energy: -50.065 bonds (distance) P-C4' energy: -43.720 flat angles C4'-P-C4' energy: -52.976 flat angles P-C4'-P energy: -40.899 tors. eta vs tors. theta energy: -76.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -825.032173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.032173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.032173 (E_RNA) where: Base-Base interactions energy: -575.732 where: short stacking energy: -241.839 Base-Backbone interact. energy: 2.012 local terms energy: -251.312273 where: bonds (distance) C4'-P energy: -42.530 bonds (distance) P-C4' energy: -48.817 flat angles C4'-P-C4' energy: -48.731 flat angles P-C4'-P energy: -37.869 tors. eta vs tors. theta energy: -73.366 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: 5, replica: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -754.566172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.566172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.566172 (E_RNA) where: Base-Base interactions energy: -508.756 where: short stacking energy: -223.348 Base-Backbone interact. energy: 2.321 local terms energy: -248.131074 where: bonds (distance) C4'-P energy: -44.016 bonds (distance) P-C4' energy: -51.984 flat angles C4'-P-C4' energy: -50.424 flat angles P-C4'-P energy: -39.530 tors. eta vs tors. theta energy: -62.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -673.270793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.270793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.270793 (E_RNA) where: Base-Base interactions energy: -446.304 where: short stacking energy: -192.434 Base-Backbone interact. energy: -4.690 local terms energy: -222.276261 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -52.134 flat angles C4'-P-C4' energy: -50.762 flat angles P-C4'-P energy: -35.305 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -621.448248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.448248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.448248 (E_RNA) where: Base-Base interactions energy: -416.125 where: short stacking energy: -177.033 Base-Backbone interact. energy: 0.393 local terms energy: -205.716219 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -48.648 flat angles C4'-P-C4' energy: -50.874 flat angles P-C4'-P energy: -37.708 tors. eta vs tors. theta energy: -37.588 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: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -613.677889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.677889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.677889 (E_RNA) where: Base-Base interactions energy: -390.052 where: short stacking energy: -179.970 Base-Backbone interact. energy: -0.212 local terms energy: -223.413088 where: bonds (distance) C4'-P energy: -51.664 bonds (distance) P-C4' energy: -38.953 flat angles C4'-P-C4' energy: -51.538 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -47.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -442.486998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.486998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.486998 (E_RNA) where: Base-Base interactions energy: -275.538 where: short stacking energy: -122.988 Base-Backbone interact. energy: 0.969 local terms energy: -167.917393 where: bonds (distance) C4'-P energy: -33.615 bonds (distance) P-C4' energy: -41.090 flat angles C4'-P-C4' energy: -41.593 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -20.639 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: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -238.704164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.704164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.704164 (E_RNA) where: Base-Base interactions energy: -98.788 where: short stacking energy: -71.297 Base-Backbone interact. energy: -1.955 local terms energy: -137.960825 where: bonds (distance) C4'-P energy: -40.345 bonds (distance) P-C4' energy: -41.980 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -2.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -943.715234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.715234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.715234 (E_RNA) where: Base-Base interactions energy: -653.928 where: short stacking energy: -292.939 Base-Backbone interact. energy: -0.176 local terms energy: -289.611018 where: bonds (distance) C4'-P energy: -52.493 bonds (distance) P-C4' energy: -51.826 flat angles C4'-P-C4' energy: -56.988 flat angles P-C4'-P energy: -39.341 tors. eta vs tors. theta energy: -88.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -893.852454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.852454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.852454 (E_RNA) where: Base-Base interactions energy: -610.915 where: short stacking energy: -258.063 Base-Backbone interact. energy: -1.320 local terms energy: -281.617753 where: bonds (distance) C4'-P energy: -48.184 bonds (distance) P-C4' energy: -53.363 flat angles C4'-P-C4' energy: -56.598 flat angles P-C4'-P energy: -39.619 tors. eta vs tors. theta energy: -83.854 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: 3, replica: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -854.090935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.090935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.090935 (E_RNA) where: Base-Base interactions energy: -596.642 where: short stacking energy: -272.770 Base-Backbone interact. energy: -0.353 local terms energy: -257.095762 where: bonds (distance) C4'-P energy: -41.830 bonds (distance) P-C4' energy: -48.167 flat angles C4'-P-C4' energy: -52.848 flat angles P-C4'-P energy: -37.310 tors. eta vs tors. theta energy: -76.941 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: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -808.545231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.545231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.545231 (E_RNA) where: Base-Base interactions energy: -566.398 where: short stacking energy: -249.397 Base-Backbone interact. energy: -0.110 local terms energy: -242.036839 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -52.004 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -70.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -770.946165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.946165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.946165 (E_RNA) where: Base-Base interactions energy: -526.726 where: short stacking energy: -225.877 Base-Backbone interact. energy: -1.821 local terms energy: -242.399262 where: bonds (distance) C4'-P energy: -42.145 bonds (distance) P-C4' energy: -51.714 flat angles C4'-P-C4' energy: -48.158 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -68.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -678.998585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.998585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.998585 (E_RNA) where: Base-Base interactions energy: -465.286 where: short stacking energy: -174.152 Base-Backbone interact. energy: -0.675 local terms energy: -213.038383 where: bonds (distance) C4'-P energy: -41.787 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -49.797 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: -46.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -624.595356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.595356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.595356 (E_RNA) where: Base-Base interactions energy: -406.986 where: short stacking energy: -174.395 Base-Backbone interact. energy: -0.238 local terms energy: -217.370967 where: bonds (distance) C4'-P energy: -40.944 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -52.571 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -52.200 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: 442 Temperature: 1.250000 Total energy: -617.239585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.239585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.239585 (E_RNA) where: Base-Base interactions energy: -413.499 where: short stacking energy: -191.700 Base-Backbone interact. energy: 0.852 local terms energy: -204.592406 where: bonds (distance) C4'-P energy: -39.858 bonds (distance) P-C4' energy: -47.619 flat angles C4'-P-C4' energy: -47.700 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -432.999510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.999510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.999510 (E_RNA) where: Base-Base interactions energy: -273.668 where: short stacking energy: -122.308 Base-Backbone interact. energy: 4.084 local terms energy: -163.415640 where: bonds (distance) C4'-P energy: -35.394 bonds (distance) P-C4' energy: -51.888 flat angles C4'-P-C4' energy: -38.984 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -15.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -254.753054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.753054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.753054 (E_RNA) where: Base-Base interactions energy: -106.497 where: short stacking energy: -80.934 Base-Backbone interact. energy: 0.237 local terms energy: -148.492510 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -42.867 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -6.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -939.534473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.534473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.534473 (E_RNA) where: Base-Base interactions energy: -653.708 where: short stacking energy: -289.845 Base-Backbone interact. energy: -0.724 local terms energy: -285.102713 where: bonds (distance) C4'-P energy: -49.552 bonds (distance) P-C4' energy: -49.070 flat angles C4'-P-C4' energy: -58.689 flat angles P-C4'-P energy: -42.024 tors. eta vs tors. theta energy: -85.767 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: 443 Temperature: 0.950000 Total energy: -891.194458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.194458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.194458 (E_RNA) where: Base-Base interactions energy: -619.365 where: short stacking energy: -273.388 Base-Backbone interact. energy: -0.577 local terms energy: -271.251979 where: bonds (distance) C4'-P energy: -49.672 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -51.330 flat angles P-C4'-P energy: -44.178 tors. eta vs tors. theta energy: -81.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -872.246402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.246402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.246402 (E_RNA) where: Base-Base interactions energy: -608.342 where: short stacking energy: -262.393 Base-Backbone interact. energy: -0.583 local terms energy: -263.321094 where: bonds (distance) C4'-P energy: -49.025 bonds (distance) P-C4' energy: -52.216 flat angles C4'-P-C4' energy: -53.084 flat angles P-C4'-P energy: -33.284 tors. eta vs tors. theta energy: -75.711 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: 443 Temperature: 1.050000 Total energy: -830.857027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.857027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.857027 (E_RNA) where: Base-Base interactions energy: -561.179 where: short stacking energy: -240.336 Base-Backbone interact. energy: -1.254 local terms energy: -268.424151 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -52.880 flat angles C4'-P-C4' energy: -60.385 flat angles P-C4'-P energy: -39.210 tors. eta vs tors. theta energy: -72.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -782.688627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.688627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.688627 (E_RNA) where: Base-Base interactions energy: -530.549 where: short stacking energy: -235.998 Base-Backbone interact. energy: -1.039 local terms energy: -251.100732 where: bonds (distance) C4'-P energy: -50.703 bonds (distance) P-C4' energy: -53.122 flat angles C4'-P-C4' energy: -47.259 flat angles P-C4'-P energy: -41.490 tors. eta vs tors. theta energy: -58.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -648.803759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.803759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.803759 (E_RNA) where: Base-Base interactions energy: -428.332 where: short stacking energy: -195.249 Base-Backbone interact. energy: -0.058 local terms energy: -220.414577 where: bonds (distance) C4'-P energy: -49.122 bonds (distance) P-C4' energy: -47.375 flat angles C4'-P-C4' energy: -47.525 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -633.772319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.772319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.772319 (E_RNA) where: Base-Base interactions energy: -438.635 where: short stacking energy: -172.849 Base-Backbone interact. energy: -0.057 local terms energy: -195.080044 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -48.045 flat angles C4'-P-C4' energy: -44.927 flat angles P-C4'-P energy: -31.869 tors. eta vs tors. theta energy: -41.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -593.056772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.056772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.056772 (E_RNA) where: Base-Base interactions energy: -395.636 where: short stacking energy: -170.202 Base-Backbone interact. energy: -0.960 local terms energy: -196.460666 where: bonds (distance) C4'-P energy: -45.159 bonds (distance) P-C4' energy: -45.658 flat angles C4'-P-C4' energy: -45.521 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -37.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -429.819925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.819925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.819925 (E_RNA) where: Base-Base interactions energy: -245.738 where: short stacking energy: -126.667 Base-Backbone interact. energy: -0.606 local terms energy: -183.475678 where: bonds (distance) C4'-P energy: -39.308 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -47.592 flat angles P-C4'-P energy: -34.057 tors. eta vs tors. theta energy: -18.671 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: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -263.401639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.401639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.401639 (E_RNA) where: Base-Base interactions energy: -107.605 where: short stacking energy: -64.940 Base-Backbone interact. energy: 0.307 local terms energy: -156.103299 where: bonds (distance) C4'-P energy: -45.992 bonds (distance) P-C4' energy: -48.944 flat angles C4'-P-C4' energy: -39.148 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -0.447 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: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -946.711249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.711249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.711249 (E_RNA) where: Base-Base interactions energy: -665.500 where: short stacking energy: -306.711 Base-Backbone interact. energy: -0.258 local terms energy: -280.953283 where: bonds (distance) C4'-P energy: -51.166 bonds (distance) P-C4' energy: -50.547 flat angles C4'-P-C4' energy: -52.012 flat angles P-C4'-P energy: -41.872 tors. eta vs tors. theta energy: -85.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -870.344028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.344028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.344028 (E_RNA) where: Base-Base interactions energy: -614.592 where: short stacking energy: -267.533 Base-Backbone interact. energy: -1.330 local terms energy: -254.422378 where: bonds (distance) C4'-P energy: -41.566 bonds (distance) P-C4' energy: -40.128 flat angles C4'-P-C4' energy: -52.513 flat angles P-C4'-P energy: -42.042 tors. eta vs tors. theta energy: -78.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -864.190218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.190218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.190218 (E_RNA) where: Base-Base interactions energy: -604.395 where: short stacking energy: -247.602 Base-Backbone interact. energy: -0.459 local terms energy: -259.336280 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -46.904 flat angles C4'-P-C4' energy: -54.425 flat angles P-C4'-P energy: -40.733 tors. eta vs tors. theta energy: -77.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -844.922351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.922351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.922351 (E_RNA) where: Base-Base interactions energy: -576.861 where: short stacking energy: -260.760 Base-Backbone interact. energy: -2.531 local terms energy: -265.530827 where: bonds (distance) C4'-P energy: -50.866 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -53.270 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -82.767 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: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -791.397003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.397003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.397003 (E_RNA) where: Base-Base interactions energy: -557.052 where: short stacking energy: -251.316 Base-Backbone interact. energy: -1.631 local terms energy: -232.714357 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -39.948 flat angles C4'-P-C4' energy: -52.279 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -75.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -668.577483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.577483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.577483 (E_RNA) where: Base-Base interactions energy: -435.532 where: short stacking energy: -204.776 Base-Backbone interact. energy: 1.292 local terms energy: -234.337528 where: bonds (distance) C4'-P energy: -44.082 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -52.927 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -64.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -637.409428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.409428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.409428 (E_RNA) where: Base-Base interactions energy: -430.489 where: short stacking energy: -187.533 Base-Backbone interact. energy: -1.328 local terms energy: -205.592343 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -41.241 flat angles C4'-P-C4' energy: -39.427 flat angles P-C4'-P energy: -36.734 tors. eta vs tors. theta energy: -52.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -596.126110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.126110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.126110 (E_RNA) where: Base-Base interactions energy: -388.472 where: short stacking energy: -173.275 Base-Backbone interact. energy: -1.173 local terms energy: -206.480678 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -37.553 flat angles C4'-P-C4' energy: -48.199 flat angles P-C4'-P energy: -32.870 tors. eta vs tors. theta energy: -44.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -432.946525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.946525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.946525 (E_RNA) where: Base-Base interactions energy: -237.837 where: short stacking energy: -122.359 Base-Backbone interact. energy: -0.347 local terms energy: -194.762497 where: bonds (distance) C4'-P energy: -49.656 bonds (distance) P-C4' energy: -47.980 flat angles C4'-P-C4' energy: -50.064 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -24.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -297.517366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.517366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.517366 (E_RNA) where: Base-Base interactions energy: -126.091 where: short stacking energy: -82.938 Base-Backbone interact. energy: -2.240 local terms energy: -169.187006 where: bonds (distance) C4'-P energy: -45.059 bonds (distance) P-C4' energy: -50.334 flat angles C4'-P-C4' energy: -48.423 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -4.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -925.313153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.313153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.313153 (E_RNA) where: Base-Base interactions energy: -631.751 where: short stacking energy: -281.917 Base-Backbone interact. energy: -1.367 local terms energy: -292.195898 where: bonds (distance) C4'-P energy: -53.524 bonds (distance) P-C4' energy: -51.546 flat angles C4'-P-C4' energy: -52.664 flat angles P-C4'-P energy: -47.687 tors. eta vs tors. theta energy: -86.775 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: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -889.243574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.243574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.243574 (E_RNA) where: Base-Base interactions energy: -608.126 where: short stacking energy: -248.149 Base-Backbone interact. energy: -3.136 local terms energy: -277.980987 where: bonds (distance) C4'-P energy: -47.589 bonds (distance) P-C4' energy: -51.643 flat angles C4'-P-C4' energy: -57.928 flat angles P-C4'-P energy: -42.515 tors. eta vs tors. theta energy: -78.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -861.938840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.938840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.938840 (E_RNA) where: Base-Base interactions energy: -598.634 where: short stacking energy: -255.231 Base-Backbone interact. energy: -1.250 local terms energy: -262.054699 where: bonds (distance) C4'-P energy: -47.469 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -63.083 flat angles P-C4'-P energy: -38.995 tors. eta vs tors. theta energy: -74.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -840.000020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.000020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.000020 (E_RNA) where: Base-Base interactions energy: -585.471 where: short stacking energy: -246.933 Base-Backbone interact. energy: -3.804 local terms energy: -250.725115 where: bonds (distance) C4'-P energy: -43.703 bonds (distance) P-C4' energy: -36.885 flat angles C4'-P-C4' energy: -57.793 flat angles P-C4'-P energy: -37.033 tors. eta vs tors. theta energy: -75.311 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: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -750.893892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.893892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.893892 (E_RNA) where: Base-Base interactions energy: -518.279 where: short stacking energy: -220.967 Base-Backbone interact. energy: -0.798 local terms energy: -231.817396 where: bonds (distance) C4'-P energy: -42.986 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -51.411 flat angles P-C4'-P energy: -39.644 tors. eta vs tors. theta energy: -59.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -674.588532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.588532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.588532 (E_RNA) where: Base-Base interactions energy: -455.146 where: short stacking energy: -184.247 Base-Backbone interact. energy: -1.584 local terms energy: -217.858212 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -43.370 flat angles C4'-P-C4' energy: -54.570 flat angles P-C4'-P energy: -34.440 tors. eta vs tors. theta energy: -45.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -620.939538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.939538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.939538 (E_RNA) where: Base-Base interactions energy: -407.215 where: short stacking energy: -166.403 Base-Backbone interact. energy: 2.200 local terms energy: -215.924690 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -51.713 flat angles C4'-P-C4' energy: -47.040 flat angles P-C4'-P energy: -32.659 tors. eta vs tors. theta energy: -44.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -607.776144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.776144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.776144 (E_RNA) where: Base-Base interactions energy: -398.691 where: short stacking energy: -172.010 Base-Backbone interact. energy: -1.798 local terms energy: -207.286329 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -35.350 flat angles C4'-P-C4' energy: -53.071 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -47.630 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: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -457.851792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.851792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.851792 (E_RNA) where: Base-Base interactions energy: -287.918 where: short stacking energy: -121.003 Base-Backbone interact. energy: 0.013 local terms energy: -169.946359 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -40.877 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -24.576 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: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -263.351126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.351126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.351126 (E_RNA) where: Base-Base interactions energy: -131.652 where: short stacking energy: -82.175 Base-Backbone interact. energy: 0.723 local terms energy: -132.421996 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -43.600 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: 4.432 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: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -925.074064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.074064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.074064 (E_RNA) where: Base-Base interactions energy: -635.613 where: short stacking energy: -291.402 Base-Backbone interact. energy: -0.058 local terms energy: -289.403033 where: bonds (distance) C4'-P energy: -54.193 bonds (distance) P-C4' energy: -54.661 flat angles C4'-P-C4' energy: -53.777 flat angles P-C4'-P energy: -39.158 tors. eta vs tors. theta energy: -87.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -893.855681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.855681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.855681 (E_RNA) where: Base-Base interactions energy: -610.183 where: short stacking energy: -256.755 Base-Backbone interact. energy: -0.420 local terms energy: -283.252706 where: bonds (distance) C4'-P energy: -49.832 bonds (distance) P-C4' energy: -59.256 flat angles C4'-P-C4' energy: -60.628 flat angles P-C4'-P energy: -38.458 tors. eta vs tors. theta energy: -75.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -864.667997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.667997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.667997 (E_RNA) where: Base-Base interactions energy: -593.312 where: short stacking energy: -259.660 Base-Backbone interact. energy: -0.678 local terms energy: -270.678023 where: bonds (distance) C4'-P energy: -40.098 bonds (distance) P-C4' energy: -48.093 flat angles C4'-P-C4' energy: -59.220 flat angles P-C4'-P energy: -40.861 tors. eta vs tors. theta energy: -82.406 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: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -853.852794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.852794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.852794 (E_RNA) where: Base-Base interactions energy: -585.460 where: short stacking energy: -251.855 Base-Backbone interact. energy: -0.637 local terms energy: -267.755637 where: bonds (distance) C4'-P energy: -46.617 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -56.486 flat angles P-C4'-P energy: -37.347 tors. eta vs tors. theta energy: -81.900 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: 9 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -781.841852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.841852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.841852 (E_RNA) where: Base-Base interactions energy: -544.567 where: short stacking energy: -237.166 Base-Backbone interact. energy: -0.032 local terms energy: -237.243271 where: bonds (distance) C4'-P energy: -45.728 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -56.335 flat angles P-C4'-P energy: -34.032 tors. eta vs tors. theta energy: -64.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -659.557998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.557998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.557998 (E_RNA) where: Base-Base interactions energy: -440.121 where: short stacking energy: -196.110 Base-Backbone interact. energy: -0.129 local terms energy: -219.308461 where: bonds (distance) C4'-P energy: -48.446 bonds (distance) P-C4' energy: -39.720 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -34.664 tors. eta vs tors. theta energy: -50.950 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: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -609.135696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.135696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.135696 (E_RNA) where: Base-Base interactions energy: -393.979 where: short stacking energy: -165.693 Base-Backbone interact. energy: -3.280 local terms energy: -211.877073 where: bonds (distance) C4'-P energy: -41.478 bonds (distance) P-C4' energy: -52.126 flat angles C4'-P-C4' energy: -53.080 flat angles P-C4'-P energy: -38.266 tors. eta vs tors. theta energy: -26.927 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: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -610.181068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.181068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.181068 (E_RNA) where: Base-Base interactions energy: -407.903 where: short stacking energy: -183.902 Base-Backbone interact. energy: -0.993 local terms energy: -201.285277 where: bonds (distance) C4'-P energy: -40.263 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -40.342 flat angles P-C4'-P energy: -35.310 tors. eta vs tors. theta energy: -52.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -499.954559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.954559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.954559 (E_RNA) where: Base-Base interactions energy: -333.535 where: short stacking energy: -160.034 Base-Backbone interact. energy: 0.357 local terms energy: -166.777026 where: bonds (distance) C4'-P energy: -37.654 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -40.149 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -34.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -231.559059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.559059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.559059 (E_RNA) where: Base-Base interactions energy: -77.712 where: short stacking energy: -72.569 Base-Backbone interact. energy: -0.760 local terms energy: -153.087258 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -47.305 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -1.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -930.922639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.922639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.922639 (E_RNA) where: Base-Base interactions energy: -641.024 where: short stacking energy: -294.643 Base-Backbone interact. energy: -0.125 local terms energy: -289.773094 where: bonds (distance) C4'-P energy: -43.541 bonds (distance) P-C4' energy: -57.669 flat angles C4'-P-C4' energy: -61.467 flat angles P-C4'-P energy: -41.437 tors. eta vs tors. theta energy: -85.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -894.607825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.607825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.607825 (E_RNA) where: Base-Base interactions energy: -626.324 where: short stacking energy: -274.782 Base-Backbone interact. energy: -3.007 local terms energy: -265.276577 where: bonds (distance) C4'-P energy: -45.967 bonds (distance) P-C4' energy: -53.178 flat angles C4'-P-C4' energy: -55.437 flat angles P-C4'-P energy: -36.193 tors. eta vs tors. theta energy: -74.502 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: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -872.804172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.804172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.804172 (E_RNA) where: Base-Base interactions energy: -607.663 where: short stacking energy: -253.331 Base-Backbone interact. energy: -0.956 local terms energy: -264.185140 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -53.571 flat angles C4'-P-C4' energy: -61.142 flat angles P-C4'-P energy: -39.326 tors. eta vs tors. theta energy: -71.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -839.632689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.632689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.632689 (E_RNA) where: Base-Base interactions energy: -568.137 where: short stacking energy: -243.865 Base-Backbone interact. energy: -1.056 local terms energy: -270.438889 where: bonds (distance) C4'-P energy: -44.743 bonds (distance) P-C4' energy: -50.394 flat angles C4'-P-C4' energy: -61.577 flat angles P-C4'-P energy: -40.001 tors. eta vs tors. theta energy: -73.723 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: 5, replica: 9 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -752.799470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.799470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.799470 (E_RNA) where: Base-Base interactions energy: -512.144 where: short stacking energy: -229.449 Base-Backbone interact. energy: 0.222 local terms energy: -240.877779 where: bonds (distance) C4'-P energy: -52.934 bonds (distance) P-C4' energy: -44.713 flat angles C4'-P-C4' energy: -49.920 flat angles P-C4'-P energy: -38.474 tors. eta vs tors. theta energy: -54.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -672.345788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.345788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.345788 (E_RNA) where: Base-Base interactions energy: -461.719 where: short stacking energy: -194.689 Base-Backbone interact. energy: -1.569 local terms energy: -209.057873 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -52.548 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -54.567 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: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -644.467818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.467818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.467818 (E_RNA) where: Base-Base interactions energy: -446.589 where: short stacking energy: -176.874 Base-Backbone interact. energy: -0.285 local terms energy: -197.593427 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -50.797 flat angles C4'-P-C4' energy: -39.595 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -42.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -623.240730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.240730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.240730 (E_RNA) where: Base-Base interactions energy: -403.375 where: short stacking energy: -180.363 Base-Backbone interact. energy: 0.170 local terms energy: -220.036216 where: bonds (distance) C4'-P energy: -50.215 bonds (distance) P-C4' energy: -45.189 flat angles C4'-P-C4' energy: -48.910 flat angles P-C4'-P energy: -34.772 tors. eta vs tors. theta energy: -40.950 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: 447 Temperature: 1.300000 Total energy: -503.054777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.054777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.054777 (E_RNA) where: Base-Base interactions energy: -346.811 where: short stacking energy: -158.607 Base-Backbone interact. energy: 2.213 local terms energy: -158.457349 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -47.012 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -24.636 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: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -230.537612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.537612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.537612 (E_RNA) where: Base-Base interactions energy: -84.603 where: short stacking energy: -64.215 Base-Backbone interact. energy: -0.907 local terms energy: -145.027984 where: bonds (distance) C4'-P energy: -42.796 bonds (distance) P-C4' energy: -45.607 flat angles C4'-P-C4' energy: -47.075 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: 7.997 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: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -917.896925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.896925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.896925 (E_RNA) where: Base-Base interactions energy: -622.429 where: short stacking energy: -274.630 Base-Backbone interact. energy: -0.509 local terms energy: -294.958495 where: bonds (distance) C4'-P energy: -52.396 bonds (distance) P-C4' energy: -53.821 flat angles C4'-P-C4' energy: -57.915 flat angles P-C4'-P energy: -41.880 tors. eta vs tors. theta energy: -88.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -917.905511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.905511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.905511 (E_RNA) where: Base-Base interactions energy: -641.997 where: short stacking energy: -280.303 Base-Backbone interact. energy: -1.487 local terms energy: -274.421144 where: bonds (distance) C4'-P energy: -47.797 bonds (distance) P-C4' energy: -50.966 flat angles C4'-P-C4' energy: -57.860 flat angles P-C4'-P energy: -36.574 tors. eta vs tors. theta energy: -81.225 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: 448 Temperature: 1.000000 Total energy: -876.211900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.211900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.211900 (E_RNA) where: Base-Base interactions energy: -598.724 where: short stacking energy: -259.424 Base-Backbone interact. energy: -1.774 local terms energy: -275.713384 where: bonds (distance) C4'-P energy: -50.126 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -53.451 flat angles P-C4'-P energy: -40.875 tors. eta vs tors. theta energy: -82.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -839.337647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.337647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.337647 (E_RNA) where: Base-Base interactions energy: -579.865 where: short stacking energy: -253.351 Base-Backbone interact. energy: 0.285 local terms energy: -259.758576 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -48.926 flat angles C4'-P-C4' energy: -56.029 flat angles P-C4'-P energy: -37.758 tors. eta vs tors. theta energy: -74.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -704.275607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.275607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.275607 (E_RNA) where: Base-Base interactions energy: -477.949 where: short stacking energy: -203.936 Base-Backbone interact. energy: -1.083 local terms energy: -225.243608 where: bonds (distance) C4'-P energy: -55.030 bonds (distance) P-C4' energy: -47.311 flat angles C4'-P-C4' energy: -44.122 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -724.448344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.448344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.448344 (E_RNA) where: Base-Base interactions energy: -493.227 where: short stacking energy: -227.060 Base-Backbone interact. energy: -1.748 local terms energy: -229.472987 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -54.003 flat angles P-C4'-P energy: -22.104 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: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -657.677117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.677117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.677117 (E_RNA) where: Base-Base interactions energy: -450.857 where: short stacking energy: -198.742 Base-Backbone interact. energy: -2.242 local terms energy: -204.578884 where: bonds (distance) C4'-P energy: -35.111 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -37.465 flat angles P-C4'-P energy: -41.278 tors. eta vs tors. theta energy: -48.342 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: 8, replica: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -569.196022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.196022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.196022 (E_RNA) where: Base-Base interactions energy: -360.596 where: short stacking energy: -161.742 Base-Backbone interact. energy: -0.995 local terms energy: -207.605315 where: bonds (distance) C4'-P energy: -41.003 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -50.243 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -38.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -528.587109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.587109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.587109 (E_RNA) where: Base-Base interactions energy: -341.259 where: short stacking energy: -164.643 Base-Backbone interact. energy: -2.234 local terms energy: -185.094234 where: bonds (distance) C4'-P energy: -40.233 bonds (distance) P-C4' energy: -55.362 flat angles C4'-P-C4' energy: -39.354 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -22.890 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: 7 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -233.498528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.498528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.498528 (E_RNA) where: Base-Base interactions energy: -92.705 where: short stacking energy: -77.847 Base-Backbone interact. energy: 0.001 local terms energy: -140.795297 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -1.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -932.938221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.938221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.938221 (E_RNA) where: Base-Base interactions energy: -648.512 where: short stacking energy: -291.202 Base-Backbone interact. energy: -0.457 local terms energy: -283.968460 where: bonds (distance) C4'-P energy: -45.058 bonds (distance) P-C4' energy: -52.458 flat angles C4'-P-C4' energy: -61.618 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -90.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -911.079610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.079610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.079610 (E_RNA) where: Base-Base interactions energy: -633.507 where: short stacking energy: -276.538 Base-Backbone interact. energy: -1.922 local terms energy: -275.651359 where: bonds (distance) C4'-P energy: -44.838 bonds (distance) P-C4' energy: -57.822 flat angles C4'-P-C4' energy: -55.551 flat angles P-C4'-P energy: -36.504 tors. eta vs tors. theta energy: -80.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -867.482007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.482007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.482007 (E_RNA) where: Base-Base interactions energy: -601.416 where: short stacking energy: -268.191 Base-Backbone interact. energy: -1.234 local terms energy: -264.832587 where: bonds (distance) C4'-P energy: -46.512 bonds (distance) P-C4' energy: -44.286 flat angles C4'-P-C4' energy: -61.357 flat angles P-C4'-P energy: -43.076 tors. eta vs tors. theta energy: -69.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -850.520708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.520708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.520708 (E_RNA) where: Base-Base interactions energy: -587.522 where: short stacking energy: -256.003 Base-Backbone interact. energy: -2.674 local terms energy: -260.324035 where: bonds (distance) C4'-P energy: -39.499 bonds (distance) P-C4' energy: -49.687 flat angles C4'-P-C4' energy: -52.855 flat angles P-C4'-P energy: -38.737 tors. eta vs tors. theta energy: -79.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -725.331852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.331852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.331852 (E_RNA) where: Base-Base interactions energy: -506.581 where: short stacking energy: -213.721 Base-Backbone interact. energy: 1.121 local terms energy: -219.871365 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -40.402 flat angles C4'-P-C4' energy: -52.099 flat angles P-C4'-P energy: -30.428 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: 6, replica: 4 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -689.198676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.198676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.198676 (E_RNA) where: Base-Base interactions energy: -485.871 where: short stacking energy: -208.517 Base-Backbone interact. energy: -0.086 local terms energy: -203.242066 where: bonds (distance) C4'-P energy: -40.504 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -52.843 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -40.033 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: 7, replica: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -712.491147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.491147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.491147 (E_RNA) where: Base-Base interactions energy: -489.483 where: short stacking energy: -214.295 Base-Backbone interact. energy: -2.539 local terms energy: -220.469687 where: bonds (distance) C4'-P energy: -43.198 bonds (distance) P-C4' energy: -35.296 flat angles C4'-P-C4' energy: -46.100 flat angles P-C4'-P energy: -34.393 tors. eta vs tors. theta energy: -61.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -590.123011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.123011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.123011 (E_RNA) where: Base-Base interactions energy: -383.509 where: short stacking energy: -171.164 Base-Backbone interact. energy: -1.638 local terms energy: -204.976414 where: bonds (distance) C4'-P energy: -45.210 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -53.219 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -531.727645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.727645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.727645 (E_RNA) where: Base-Base interactions energy: -333.258 where: short stacking energy: -159.540 Base-Backbone interact. energy: -0.444 local terms energy: -198.025580 where: bonds (distance) C4'-P energy: -44.108 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -46.183 flat angles P-C4'-P energy: -30.349 tors. eta vs tors. theta energy: -32.859 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: 7 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -240.589147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.589147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.589147 (E_RNA) where: Base-Base interactions energy: -81.313 where: short stacking energy: -69.686 Base-Backbone interact. energy: 0.224 local terms energy: -159.500165 where: bonds (distance) C4'-P energy: -42.803 bonds (distance) P-C4' energy: -54.665 flat angles C4'-P-C4' energy: -45.997 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: 0.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -929.870394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.870394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.870394 (E_RNA) where: Base-Base interactions energy: -651.013 where: short stacking energy: -284.003 Base-Backbone interact. energy: -2.010 local terms energy: -276.847466 where: bonds (distance) C4'-P energy: -53.862 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -51.639 flat angles P-C4'-P energy: -43.283 tors. eta vs tors. theta energy: -81.596 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: 450 Temperature: 0.950000 Total energy: -934.559490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.559490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.559490 (E_RNA) where: Base-Base interactions energy: -643.813 where: short stacking energy: -286.670 Base-Backbone interact. energy: -0.343 local terms energy: -290.404139 where: bonds (distance) C4'-P energy: -55.925 bonds (distance) P-C4' energy: -46.399 flat angles C4'-P-C4' energy: -55.005 flat angles P-C4'-P energy: -42.811 tors. eta vs tors. theta energy: -90.264 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: 3, replica: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -867.972320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.972320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.972320 (E_RNA) where: Base-Base interactions energy: -589.612 where: short stacking energy: -247.249 Base-Backbone interact. energy: -0.481 local terms energy: -277.879146 where: bonds (distance) C4'-P energy: -49.300 bonds (distance) P-C4' energy: -53.766 flat angles C4'-P-C4' energy: -50.080 flat angles P-C4'-P energy: -43.154 tors. eta vs tors. theta energy: -81.579 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: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -819.335772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.335772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.335772 (E_RNA) where: Base-Base interactions energy: -571.878 where: short stacking energy: -242.609 Base-Backbone interact. energy: -0.007 local terms energy: -247.450838 where: bonds (distance) C4'-P energy: -39.076 bonds (distance) P-C4' energy: -56.457 flat angles C4'-P-C4' energy: -55.226 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -65.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -729.398014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.398014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.398014 (E_RNA) where: Base-Base interactions energy: -486.935 where: short stacking energy: -211.618 Base-Backbone interact. energy: -1.357 local terms energy: -241.106049 where: bonds (distance) C4'-P energy: -48.615 bonds (distance) P-C4' energy: -46.935 flat angles C4'-P-C4' energy: -52.338 flat angles P-C4'-P energy: -39.928 tors. eta vs tors. theta energy: -53.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -700.631944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.631944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.631944 (E_RNA) where: Base-Base interactions energy: -468.069 where: short stacking energy: -195.105 Base-Backbone interact. energy: -0.542 local terms energy: -232.020433 where: bonds (distance) C4'-P energy: -37.386 bonds (distance) P-C4' energy: -55.514 flat angles C4'-P-C4' energy: -56.831 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -712.689812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.689812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.689812 (E_RNA) where: Base-Base interactions energy: -488.630 where: short stacking energy: -205.553 Base-Backbone interact. energy: -0.336 local terms energy: -223.724038 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -45.821 flat angles C4'-P-C4' energy: -51.257 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -55.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -603.476057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.476057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.476057 (E_RNA) where: Base-Base interactions energy: -413.568 where: short stacking energy: -181.169 Base-Backbone interact. energy: -0.811 local terms energy: -189.096955 where: bonds (distance) C4'-P energy: -40.043 bonds (distance) P-C4' energy: -38.824 flat angles C4'-P-C4' energy: -45.430 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -35.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -517.773343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.773343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.773343 (E_RNA) where: Base-Base interactions energy: -343.030 where: short stacking energy: -142.634 Base-Backbone interact. energy: -1.156 local terms energy: -173.587314 where: bonds (distance) C4'-P energy: -37.483 bonds (distance) P-C4' energy: -48.372 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -23.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -288.449321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.449321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.449321 (E_RNA) where: Base-Base interactions energy: -141.815 where: short stacking energy: -96.070 Base-Backbone interact. energy: -0.029 local terms energy: -146.605239 where: bonds (distance) C4'-P energy: -45.944 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -1.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -930.985168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.985168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.985168 (E_RNA) where: Base-Base interactions energy: -644.982 where: short stacking energy: -285.673 Base-Backbone interact. energy: -2.710 local terms energy: -283.292587 where: bonds (distance) C4'-P energy: -44.677 bonds (distance) P-C4' energy: -50.498 flat angles C4'-P-C4' energy: -56.377 flat angles P-C4'-P energy: -47.661 tors. eta vs tors. theta energy: -84.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -925.113267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.113267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.113267 (E_RNA) where: Base-Base interactions energy: -637.434 where: short stacking energy: -292.118 Base-Backbone interact. energy: -0.045 local terms energy: -287.634595 where: bonds (distance) C4'-P energy: -44.889 bonds (distance) P-C4' energy: -55.195 flat angles C4'-P-C4' energy: -61.743 flat angles P-C4'-P energy: -38.332 tors. eta vs tors. theta energy: -87.476 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: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -859.150881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.150881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.150881 (E_RNA) where: Base-Base interactions energy: -593.503 where: short stacking energy: -246.581 Base-Backbone interact. energy: -3.719 local terms energy: -261.928477 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -47.442 flat angles C4'-P-C4' energy: -58.411 flat angles P-C4'-P energy: -36.432 tors. eta vs tors. theta energy: -79.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -833.676409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.676409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.676409 (E_RNA) where: Base-Base interactions energy: -590.326 where: short stacking energy: -254.448 Base-Backbone interact. energy: -0.634 local terms energy: -242.716052 where: bonds (distance) C4'-P energy: -40.968 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -55.681 flat angles P-C4'-P energy: -38.129 tors. eta vs tors. theta energy: -69.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -719.874242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.874242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.874242 (E_RNA) where: Base-Base interactions energy: -473.066 where: short stacking energy: -215.864 Base-Backbone interact. energy: -1.735 local terms energy: -245.072937 where: bonds (distance) C4'-P energy: -49.432 bonds (distance) P-C4' energy: -54.120 flat angles C4'-P-C4' energy: -46.392 flat angles P-C4'-P energy: -38.736 tors. eta vs tors. theta energy: -56.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -746.117243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.117243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.117243 (E_RNA) where: Base-Base interactions energy: -515.101 where: short stacking energy: -230.479 Base-Backbone interact. energy: -2.158 local terms energy: -228.858378 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -48.251 flat angles C4'-P-C4' energy: -46.036 flat angles P-C4'-P energy: -33.003 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: 10 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -646.471154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.471154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.471154 (E_RNA) where: Base-Base interactions energy: -436.232 where: short stacking energy: -190.927 Base-Backbone interact. energy: -2.622 local terms energy: -207.617277 where: bonds (distance) C4'-P energy: -45.978 bonds (distance) P-C4' energy: -42.455 flat angles C4'-P-C4' energy: -47.510 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -605.459758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.459758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.459758 (E_RNA) where: Base-Base interactions energy: -388.775 where: short stacking energy: -187.872 Base-Backbone interact. energy: -0.345 local terms energy: -216.340130 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -52.776 flat angles P-C4'-P energy: -30.011 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -509.731810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.731810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.731810 (E_RNA) where: Base-Base interactions energy: -333.392 where: short stacking energy: -145.971 Base-Backbone interact. energy: -1.777 local terms energy: -174.563059 where: bonds (distance) C4'-P energy: -33.830 bonds (distance) P-C4' energy: -43.756 flat angles C4'-P-C4' energy: -38.062 flat angles P-C4'-P energy: -34.140 tors. eta vs tors. theta energy: -24.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -307.287530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.287530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.287530 (E_RNA) where: Base-Base interactions energy: -167.026 where: short stacking energy: -97.500 Base-Backbone interact. energy: -1.497 local terms energy: -138.764877 where: bonds (distance) C4'-P energy: -37.373 bonds (distance) P-C4' energy: -46.021 flat angles C4'-P-C4' energy: -37.430 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: 2.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -928.634909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.634909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.634909 (E_RNA) where: Base-Base interactions energy: -652.522 where: short stacking energy: -292.469 Base-Backbone interact. energy: -0.563 local terms energy: -275.550560 where: bonds (distance) C4'-P energy: -46.648 bonds (distance) P-C4' energy: -49.100 flat angles C4'-P-C4' energy: -58.835 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -88.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -900.158834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.158834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.158834 (E_RNA) where: Base-Base interactions energy: -609.725 where: short stacking energy: -256.689 Base-Backbone interact. energy: -0.757 local terms energy: -289.676791 where: bonds (distance) C4'-P energy: -52.259 bonds (distance) P-C4' energy: -58.269 flat angles C4'-P-C4' energy: -57.148 flat angles P-C4'-P energy: -46.052 tors. eta vs tors. theta energy: -75.949 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: 3, replica: 1 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -860.147169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.147169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.147169 (E_RNA) where: Base-Base interactions energy: -608.221 where: short stacking energy: -260.654 Base-Backbone interact. energy: 0.256 local terms energy: -252.182222 where: bonds (distance) C4'-P energy: -50.532 bonds (distance) P-C4' energy: -44.632 flat angles C4'-P-C4' energy: -54.012 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -69.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -851.239216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.239216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.239216 (E_RNA) where: Base-Base interactions energy: -582.316 where: short stacking energy: -254.029 Base-Backbone interact. energy: -1.909 local terms energy: -267.014028 where: bonds (distance) C4'-P energy: -47.982 bonds (distance) P-C4' energy: -40.353 flat angles C4'-P-C4' energy: -62.371 flat angles P-C4'-P energy: -39.444 tors. eta vs tors. theta energy: -76.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -781.486307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.486307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.486307 (E_RNA) where: Base-Base interactions energy: -534.860 where: short stacking energy: -222.244 Base-Backbone interact. energy: 2.822 local terms energy: -249.448524 where: bonds (distance) C4'-P energy: -51.436 bonds (distance) P-C4' energy: -47.742 flat angles C4'-P-C4' energy: -46.496 flat angles P-C4'-P energy: -32.264 tors. eta vs tors. theta energy: -71.510 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: 6, replica: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -690.495494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.495494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.495494 (E_RNA) where: Base-Base interactions energy: -475.395 where: short stacking energy: -205.972 Base-Backbone interact. energy: -2.340 local terms energy: -212.759853 where: bonds (distance) C4'-P energy: -38.077 bonds (distance) P-C4' energy: -38.987 flat angles C4'-P-C4' energy: -49.812 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -54.369 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: 452 Temperature: 1.200000 Total energy: -624.494457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.494457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.494457 (E_RNA) where: Base-Base interactions energy: -411.924 where: short stacking energy: -191.395 Base-Backbone interact. energy: -0.325 local terms energy: -212.245751 where: bonds (distance) C4'-P energy: -33.751 bonds (distance) P-C4' energy: -45.897 flat angles C4'-P-C4' energy: -49.065 flat angles P-C4'-P energy: -34.409 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -587.656390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.656390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.656390 (E_RNA) where: Base-Base interactions energy: -393.616 where: short stacking energy: -168.461 Base-Backbone interact. energy: -0.942 local terms energy: -193.098522 where: bonds (distance) C4'-P energy: -33.657 bonds (distance) P-C4' energy: -38.325 flat angles C4'-P-C4' energy: -48.017 flat angles P-C4'-P energy: -35.698 tors. eta vs tors. theta energy: -37.401 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: 452 Temperature: 1.300000 Total energy: -513.530437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.530437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.530437 (E_RNA) where: Base-Base interactions energy: -325.263 where: short stacking energy: -149.675 Base-Backbone interact. energy: -0.448 local terms energy: -187.819884 where: bonds (distance) C4'-P energy: -41.300 bonds (distance) P-C4' energy: -41.836 flat angles C4'-P-C4' energy: -42.610 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: -31.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -330.491692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.491692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.491692 (E_RNA) where: Base-Base interactions energy: -171.498 where: short stacking energy: -97.218 Base-Backbone interact. energy: -0.905 local terms energy: -158.088808 where: bonds (distance) C4'-P energy: -37.004 bonds (distance) P-C4' energy: -41.192 flat angles C4'-P-C4' energy: -37.441 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -11.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -934.674653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.674653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.674653 (E_RNA) where: Base-Base interactions energy: -656.899 where: short stacking energy: -283.258 Base-Backbone interact. energy: -0.178 local terms energy: -277.598347 where: bonds (distance) C4'-P energy: -50.207 bonds (distance) P-C4' energy: -43.345 flat angles C4'-P-C4' energy: -57.597 flat angles P-C4'-P energy: -38.958 tors. eta vs tors. theta energy: -87.491 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: 2, replica: 2 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -899.043694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.043694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.043694 (E_RNA) where: Base-Base interactions energy: -611.773 where: short stacking energy: -270.064 Base-Backbone interact. energy: -1.658 local terms energy: -285.613517 where: bonds (distance) C4'-P energy: -54.679 bonds (distance) P-C4' energy: -51.136 flat angles C4'-P-C4' energy: -50.791 flat angles P-C4'-P energy: -44.159 tors. eta vs tors. theta energy: -84.848 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: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -874.385852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.385852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.385852 (E_RNA) where: Base-Base interactions energy: -607.147 where: short stacking energy: -276.804 Base-Backbone interact. energy: -1.127 local terms energy: -266.111260 where: bonds (distance) C4'-P energy: -52.661 bonds (distance) P-C4' energy: -47.246 flat angles C4'-P-C4' energy: -57.104 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -75.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -813.711521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.711521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.711521 (E_RNA) where: Base-Base interactions energy: -568.115 where: short stacking energy: -234.259 Base-Backbone interact. energy: 4.605 local terms energy: -250.201351 where: bonds (distance) C4'-P energy: -54.589 bonds (distance) P-C4' energy: -39.226 flat angles C4'-P-C4' energy: -56.597 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -67.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -767.551948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.551948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.551948 (E_RNA) where: Base-Base interactions energy: -506.490 where: short stacking energy: -228.252 Base-Backbone interact. energy: -1.265 local terms energy: -259.796587 where: bonds (distance) C4'-P energy: -53.258 bonds (distance) P-C4' energy: -55.551 flat angles C4'-P-C4' energy: -47.453 flat angles P-C4'-P energy: -36.499 tors. eta vs tors. theta energy: -67.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -667.374378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.374378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.374378 (E_RNA) where: Base-Base interactions energy: -459.620 where: short stacking energy: -168.971 Base-Backbone interact. energy: -1.482 local terms energy: -206.272721 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -54.381 flat angles C4'-P-C4' energy: -50.154 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: -45.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -630.984926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.984926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.984926 (E_RNA) where: Base-Base interactions energy: -403.280 where: short stacking energy: -200.049 Base-Backbone interact. energy: -0.582 local terms energy: -227.122751 where: bonds (distance) C4'-P energy: -46.456 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -47.442 flat angles P-C4'-P energy: -37.989 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -601.602098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.602098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.602098 (E_RNA) where: Base-Base interactions energy: -400.497 where: short stacking energy: -176.785 Base-Backbone interact. energy: 6.813 local terms energy: -207.918528 where: bonds (distance) C4'-P energy: -42.506 bonds (distance) P-C4' energy: -45.438 flat angles C4'-P-C4' energy: -44.064 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -513.779176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.779176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.779176 (E_RNA) where: Base-Base interactions energy: -328.001 where: short stacking energy: -143.635 Base-Backbone interact. energy: -1.284 local terms energy: -184.494328 where: bonds (distance) C4'-P energy: -37.369 bonds (distance) P-C4' energy: -55.433 flat angles C4'-P-C4' energy: -42.291 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -21.846 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: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -317.989518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.989518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.989518 (E_RNA) where: Base-Base interactions energy: -166.785 where: short stacking energy: -89.402 Base-Backbone interact. energy: -0.438 local terms energy: -150.766153 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -48.016 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -10.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -939.877926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.877926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.877926 (E_RNA) where: Base-Base interactions energy: -646.125 where: short stacking energy: -287.990 Base-Backbone interact. energy: -0.980 local terms energy: -292.772294 where: bonds (distance) C4'-P energy: -50.186 bonds (distance) P-C4' energy: -59.489 flat angles C4'-P-C4' energy: -58.191 flat angles P-C4'-P energy: -34.283 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: 2 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -879.550467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.550467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.550467 (E_RNA) where: Base-Base interactions energy: -599.279 where: short stacking energy: -248.078 Base-Backbone interact. energy: -2.438 local terms energy: -277.833405 where: bonds (distance) C4'-P energy: -55.416 bonds (distance) P-C4' energy: -53.664 flat angles C4'-P-C4' energy: -49.518 flat angles P-C4'-P energy: -42.653 tors. eta vs tors. theta energy: -76.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -840.996373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.996373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.996373 (E_RNA) where: Base-Base interactions energy: -583.291 where: short stacking energy: -248.006 Base-Backbone interact. energy: -0.642 local terms energy: -257.063380 where: bonds (distance) C4'-P energy: -45.890 bonds (distance) P-C4' energy: -38.081 flat angles C4'-P-C4' energy: -62.170 flat angles P-C4'-P energy: -37.538 tors. eta vs tors. theta energy: -73.385 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: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -842.472173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.472173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.472173 (E_RNA) where: Base-Base interactions energy: -586.712 where: short stacking energy: -245.798 Base-Backbone interact. energy: -1.993 local terms energy: -253.767356 where: bonds (distance) C4'-P energy: -45.883 bonds (distance) P-C4' energy: -52.656 flat angles C4'-P-C4' energy: -45.671 flat angles P-C4'-P energy: -38.750 tors. eta vs tors. theta energy: -70.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -729.619596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.619596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.619596 (E_RNA) where: Base-Base interactions energy: -492.944 where: short stacking energy: -212.046 Base-Backbone interact. energy: -0.989 local terms energy: -235.686712 where: bonds (distance) C4'-P energy: -48.776 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -50.046 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -58.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -672.325861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.325861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.325861 (E_RNA) where: Base-Base interactions energy: -448.165 where: short stacking energy: -182.236 Base-Backbone interact. energy: -2.834 local terms energy: -221.326557 where: bonds (distance) C4'-P energy: -46.083 bonds (distance) P-C4' energy: -53.689 flat angles C4'-P-C4' energy: -43.147 flat angles P-C4'-P energy: -37.015 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -619.678098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.678098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.678098 (E_RNA) where: Base-Base interactions energy: -402.524 where: short stacking energy: -187.582 Base-Backbone interact. energy: -2.548 local terms energy: -214.606080 where: bonds (distance) C4'-P energy: -48.369 bonds (distance) P-C4' energy: -44.349 flat angles C4'-P-C4' energy: -47.204 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -611.270790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.270790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.270790 (E_RNA) where: Base-Base interactions energy: -405.209 where: short stacking energy: -185.314 Base-Backbone interact. energy: 1.588 local terms energy: -207.650523 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -48.159 flat angles C4'-P-C4' energy: -39.390 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -531.684610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.684610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.684610 (E_RNA) where: Base-Base interactions energy: -335.878 where: short stacking energy: -155.818 Base-Backbone interact. energy: -0.328 local terms energy: -195.478281 where: bonds (distance) C4'-P energy: -41.915 bonds (distance) P-C4' energy: -43.494 flat angles C4'-P-C4' energy: -43.043 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -283.891309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.891309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.891309 (E_RNA) where: Base-Base interactions energy: -147.450 where: short stacking energy: -74.630 Base-Backbone interact. energy: -0.454 local terms energy: -135.987044 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -44.580 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -6.360 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: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -945.198366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.198366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.198366 (E_RNA) where: Base-Base interactions energy: -656.949 where: short stacking energy: -295.489 Base-Backbone interact. energy: -0.642 local terms energy: -287.606656 where: bonds (distance) C4'-P energy: -46.966 bonds (distance) P-C4' energy: -47.558 flat angles C4'-P-C4' energy: -57.756 flat angles P-C4'-P energy: -41.360 tors. eta vs tors. theta energy: -93.967 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: 455 Temperature: 0.950000 Total energy: -907.137742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.137742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.137742 (E_RNA) where: Base-Base interactions energy: -624.641 where: short stacking energy: -260.914 Base-Backbone interact. energy: -1.575 local terms energy: -280.922114 where: bonds (distance) C4'-P energy: -49.022 bonds (distance) P-C4' energy: -49.670 flat angles C4'-P-C4' energy: -61.405 flat angles P-C4'-P energy: -44.187 tors. eta vs tors. theta energy: -76.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -826.073622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.073622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.073622 (E_RNA) where: Base-Base interactions energy: -567.410 where: short stacking energy: -252.695 Base-Backbone interact. energy: -1.080 local terms energy: -257.583764 where: bonds (distance) C4'-P energy: -44.561 bonds (distance) P-C4' energy: -43.961 flat angles C4'-P-C4' energy: -58.808 flat angles P-C4'-P energy: -35.271 tors. eta vs tors. theta energy: -74.983 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: 4, replica: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -838.764787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.764787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.764787 (E_RNA) where: Base-Base interactions energy: -587.288 where: short stacking energy: -226.302 Base-Backbone interact. energy: -0.460 local terms energy: -251.016871 where: bonds (distance) C4'-P energy: -52.515 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -54.792 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -69.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -734.874534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.874534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.874534 (E_RNA) where: Base-Base interactions energy: -498.302 where: short stacking energy: -208.456 Base-Backbone interact. energy: -2.086 local terms energy: -234.486476 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -52.457 flat angles C4'-P-C4' energy: -47.556 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -57.985 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: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -669.297647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.297647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.297647 (E_RNA) where: Base-Base interactions energy: -451.420 where: short stacking energy: -202.691 Base-Backbone interact. energy: -1.454 local terms energy: -216.422904 where: bonds (distance) C4'-P energy: -44.787 bonds (distance) P-C4' energy: -38.046 flat angles C4'-P-C4' energy: -46.079 flat angles P-C4'-P energy: -35.504 tors. eta vs tors. theta energy: -52.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -683.150833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.150833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.150833 (E_RNA) where: Base-Base interactions energy: -466.058 where: short stacking energy: -206.580 Base-Backbone interact. energy: -0.948 local terms energy: -216.144827 where: bonds (distance) C4'-P energy: -36.979 bonds (distance) P-C4' energy: -36.949 flat angles C4'-P-C4' energy: -42.501 flat angles P-C4'-P energy: -34.415 tors. eta vs tors. theta energy: -65.300 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: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -610.486657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.486657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.486657 (E_RNA) where: Base-Base interactions energy: -384.672 where: short stacking energy: -164.717 Base-Backbone interact. energy: -1.063 local terms energy: -224.750972 where: bonds (distance) C4'-P energy: -44.175 bonds (distance) P-C4' energy: -55.418 flat angles C4'-P-C4' energy: -46.516 flat angles P-C4'-P energy: -41.904 tors. eta vs tors. theta energy: -36.739 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: -545.540660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.540660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.540660 (E_RNA) where: Base-Base interactions energy: -362.299 where: short stacking energy: -153.315 Base-Backbone interact. energy: 0.102 local terms energy: -183.343248 where: bonds (distance) C4'-P energy: -44.335 bonds (distance) P-C4' energy: -41.333 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -22.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -234.398311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.398311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.398311 (E_RNA) where: Base-Base interactions energy: -79.662 where: short stacking energy: -69.349 Base-Backbone interact. energy: 3.769 local terms energy: -158.505232 where: bonds (distance) C4'-P energy: -44.058 bonds (distance) P-C4' energy: -53.498 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -1.636 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: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -929.061806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.061806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.061806 (E_RNA) where: Base-Base interactions energy: -633.501 where: short stacking energy: -284.027 Base-Backbone interact. energy: -0.079 local terms energy: -295.482162 where: bonds (distance) C4'-P energy: -53.026 bonds (distance) P-C4' energy: -46.701 flat angles C4'-P-C4' energy: -62.969 flat angles P-C4'-P energy: -43.707 tors. eta vs tors. theta energy: -89.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -890.024145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.024145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.024145 (E_RNA) where: Base-Base interactions energy: -613.890 where: short stacking energy: -266.409 Base-Backbone interact. energy: -1.532 local terms energy: -274.602435 where: bonds (distance) C4'-P energy: -46.605 bonds (distance) P-C4' energy: -49.797 flat angles C4'-P-C4' energy: -59.362 flat angles P-C4'-P energy: -40.777 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: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -844.389812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.389812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.389812 (E_RNA) where: Base-Base interactions energy: -588.646 where: short stacking energy: -251.634 Base-Backbone interact. energy: 0.335 local terms energy: -256.077972 where: bonds (distance) C4'-P energy: -46.500 bonds (distance) P-C4' energy: -47.774 flat angles C4'-P-C4' energy: -65.094 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -69.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -840.116441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.116441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.116441 (E_RNA) where: Base-Base interactions energy: -586.475 where: short stacking energy: -260.998 Base-Backbone interact. energy: 0.290 local terms energy: -253.931162 where: bonds (distance) C4'-P energy: -41.760 bonds (distance) P-C4' energy: -43.705 flat angles C4'-P-C4' energy: -60.677 flat angles P-C4'-P energy: -37.152 tors. eta vs tors. theta energy: -70.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -746.988512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.988512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.988512 (E_RNA) where: Base-Base interactions energy: -518.850 where: short stacking energy: -220.688 Base-Backbone interact. energy: -1.575 local terms energy: -226.563447 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -44.426 flat angles C4'-P-C4' energy: -47.528 flat angles P-C4'-P energy: -33.482 tors. eta vs tors. theta energy: -62.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -677.425205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.425205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.425205 (E_RNA) where: Base-Base interactions energy: -446.430 where: short stacking energy: -211.701 Base-Backbone interact. energy: -0.285 local terms energy: -230.710614 where: bonds (distance) C4'-P energy: -35.214 bonds (distance) P-C4' energy: -55.793 flat angles C4'-P-C4' energy: -48.876 flat angles P-C4'-P energy: -32.171 tors. eta vs tors. theta energy: -58.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -688.284569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.284569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.284569 (E_RNA) where: Base-Base interactions energy: -464.259 where: short stacking energy: -208.445 Base-Backbone interact. energy: 0.509 local terms energy: -224.534297 where: bonds (distance) C4'-P energy: -45.777 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -49.247 flat angles P-C4'-P energy: -31.945 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: 456 Temperature: 1.250000 Total energy: -604.867692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.867692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.867692 (E_RNA) where: Base-Base interactions energy: -389.373 where: short stacking energy: -157.681 Base-Backbone interact. energy: -0.328 local terms energy: -215.166037 where: bonds (distance) C4'-P energy: -45.544 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -49.843 flat angles P-C4'-P energy: -36.047 tors. eta vs tors. theta energy: -39.966 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: 456 Temperature: 1.300000 Total energy: -525.737905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.737905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.737905 (E_RNA) where: Base-Base interactions energy: -355.027 where: short stacking energy: -162.620 Base-Backbone interact. energy: -1.424 local terms energy: -169.286926 where: bonds (distance) C4'-P energy: -35.390 bonds (distance) P-C4' energy: -37.105 flat angles C4'-P-C4' energy: -39.236 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -29.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -220.614830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.614830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.614830 (E_RNA) where: Base-Base interactions energy: -83.074 where: short stacking energy: -59.266 Base-Backbone interact. energy: -1.994 local terms energy: -135.547481 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -49.329 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: 14.380 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: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -911.207381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.207381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.207381 (E_RNA) where: Base-Base interactions energy: -626.037 where: short stacking energy: -255.754 Base-Backbone interact. energy: -1.643 local terms energy: -283.527034 where: bonds (distance) C4'-P energy: -55.347 bonds (distance) P-C4' energy: -52.899 flat angles C4'-P-C4' energy: -57.514 flat angles P-C4'-P energy: -39.767 tors. eta vs tors. theta energy: -78.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -895.776052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.776052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.776052 (E_RNA) where: Base-Base interactions energy: -609.697 where: short stacking energy: -260.655 Base-Backbone interact. energy: -1.972 local terms energy: -284.106980 where: bonds (distance) C4'-P energy: -54.997 bonds (distance) P-C4' energy: -51.802 flat angles C4'-P-C4' energy: -53.693 flat angles P-C4'-P energy: -40.045 tors. eta vs tors. theta energy: -83.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -850.402116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.402116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.402116 (E_RNA) where: Base-Base interactions energy: -587.778 where: short stacking energy: -238.002 Base-Backbone interact. energy: -1.126 local terms energy: -261.497527 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -52.242 flat angles C4'-P-C4' energy: -61.026 flat angles P-C4'-P energy: -36.783 tors. eta vs tors. theta energy: -67.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -836.408407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.408407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.408407 (E_RNA) where: Base-Base interactions energy: -597.431 where: short stacking energy: -254.588 Base-Backbone interact. energy: -0.174 local terms energy: -238.803718 where: bonds (distance) C4'-P energy: -48.111 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -54.085 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -74.565 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: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -755.710155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.710155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.710155 (E_RNA) where: Base-Base interactions energy: -512.460 where: short stacking energy: -222.266 Base-Backbone interact. energy: -0.243 local terms energy: -243.007265 where: bonds (distance) C4'-P energy: -43.672 bonds (distance) P-C4' energy: -56.617 flat angles C4'-P-C4' energy: -46.091 flat angles P-C4'-P energy: -35.019 tors. eta vs tors. theta energy: -61.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -679.501660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.501660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.501660 (E_RNA) where: Base-Base interactions energy: -443.714 where: short stacking energy: -204.153 Base-Backbone interact. energy: -0.585 local terms energy: -235.202986 where: bonds (distance) C4'-P energy: -42.543 bonds (distance) P-C4' energy: -46.938 flat angles C4'-P-C4' energy: -53.807 flat angles P-C4'-P energy: -40.816 tors. eta vs tors. theta energy: -51.099 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: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -696.768453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.768453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.768453 (E_RNA) where: Base-Base interactions energy: -480.716 where: short stacking energy: -192.511 Base-Backbone interact. energy: -1.247 local terms energy: -214.805867 where: bonds (distance) C4'-P energy: -48.478 bonds (distance) P-C4' energy: -44.279 flat angles C4'-P-C4' energy: -46.000 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -45.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -588.616758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.616758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.616758 (E_RNA) where: Base-Base interactions energy: -379.625 where: short stacking energy: -173.707 Base-Backbone interact. energy: 0.458 local terms energy: -209.448967 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -47.807 flat angles C4'-P-C4' energy: -53.178 flat angles P-C4'-P energy: -29.403 tors. eta vs tors. theta energy: -40.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -507.081603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.081603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.081603 (E_RNA) where: Base-Base interactions energy: -334.125 where: short stacking energy: -128.772 Base-Backbone interact. energy: -1.874 local terms energy: -171.082394 where: bonds (distance) C4'-P energy: -45.300 bonds (distance) P-C4' energy: -39.260 flat angles C4'-P-C4' energy: -38.414 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -23.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -264.657232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.657232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.657232 (E_RNA) where: Base-Base interactions energy: -126.598 where: short stacking energy: -89.344 Base-Backbone interact. energy: 0.431 local terms energy: -138.489516 where: bonds (distance) C4'-P energy: -33.579 bonds (distance) P-C4' energy: -40.062 flat angles C4'-P-C4' energy: -36.595 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -2.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -931.562567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.562567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.562567 (E_RNA) where: Base-Base interactions energy: -633.460 where: short stacking energy: -280.107 Base-Backbone interact. energy: -1.388 local terms energy: -296.714370 where: bonds (distance) C4'-P energy: -58.447 bonds (distance) P-C4' energy: -58.092 flat angles C4'-P-C4' energy: -52.922 flat angles P-C4'-P energy: -45.066 tors. eta vs tors. theta energy: -82.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -886.639885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.639885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.639885 (E_RNA) where: Base-Base interactions energy: -616.132 where: short stacking energy: -256.469 Base-Backbone interact. energy: -2.120 local terms energy: -268.388408 where: bonds (distance) C4'-P energy: -47.924 bonds (distance) P-C4' energy: -48.670 flat angles C4'-P-C4' energy: -54.856 flat angles P-C4'-P energy: -42.194 tors. eta vs tors. theta energy: -74.745 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: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -855.741802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.741802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.741802 (E_RNA) where: Base-Base interactions energy: -578.681 where: short stacking energy: -246.273 Base-Backbone interact. energy: -1.260 local terms energy: -275.800310 where: bonds (distance) C4'-P energy: -53.329 bonds (distance) P-C4' energy: -49.418 flat angles C4'-P-C4' energy: -59.317 flat angles P-C4'-P energy: -41.302 tors. eta vs tors. theta energy: -72.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -802.991507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.991507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.991507 (E_RNA) where: Base-Base interactions energy: -544.283 where: short stacking energy: -223.599 Base-Backbone interact. energy: -2.910 local terms energy: -255.798268 where: bonds (distance) C4'-P energy: -48.466 bonds (distance) P-C4' energy: -46.395 flat angles C4'-P-C4' energy: -57.667 flat angles P-C4'-P energy: -37.172 tors. eta vs tors. theta energy: -66.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -780.250231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.250231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.250231 (E_RNA) where: Base-Base interactions energy: -535.890 where: short stacking energy: -223.565 Base-Backbone interact. energy: 0.125 local terms energy: -244.485727 where: bonds (distance) C4'-P energy: -47.998 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -53.230 flat angles P-C4'-P energy: -35.092 tors. eta vs tors. theta energy: -67.135 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: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -670.535712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.535712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.535712 (E_RNA) where: Base-Base interactions energy: -443.407 where: short stacking energy: -218.598 Base-Backbone interact. energy: 1.272 local terms energy: -228.399860 where: bonds (distance) C4'-P energy: -43.859 bonds (distance) P-C4' energy: -52.379 flat angles C4'-P-C4' energy: -55.446 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -52.115 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: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -678.628627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.628627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.628627 (E_RNA) where: Base-Base interactions energy: -472.846 where: short stacking energy: -198.045 Base-Backbone interact. energy: 1.785 local terms energy: -207.567198 where: bonds (distance) C4'-P energy: -41.758 bonds (distance) P-C4' energy: -44.706 flat angles C4'-P-C4' energy: -40.943 flat angles P-C4'-P energy: -31.207 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -613.954367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.954367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.954367 (E_RNA) where: Base-Base interactions energy: -415.826 where: short stacking energy: -192.227 Base-Backbone interact. energy: -0.084 local terms energy: -198.044586 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -40.684 flat angles C4'-P-C4' energy: -46.071 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -41.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -524.928885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.928885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.928885 (E_RNA) where: Base-Base interactions energy: -342.656 where: short stacking energy: -152.196 Base-Backbone interact. energy: -1.034 local terms energy: -181.238553 where: bonds (distance) C4'-P energy: -39.991 bonds (distance) P-C4' energy: -51.057 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -26.211 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: 7 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -223.334829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.334829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.334829 (E_RNA) where: Base-Base interactions energy: -74.670 where: short stacking energy: -67.120 Base-Backbone interact. energy: 3.545 local terms energy: -152.209675 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -43.094 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -0.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -951.460667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.460667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.460667 (E_RNA) where: Base-Base interactions energy: -655.644 where: short stacking energy: -289.283 Base-Backbone interact. energy: -0.612 local terms energy: -295.204772 where: bonds (distance) C4'-P energy: -50.412 bonds (distance) P-C4' energy: -47.730 flat angles C4'-P-C4' energy: -61.415 flat angles P-C4'-P energy: -41.247 tors. eta vs tors. theta energy: -94.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -906.127100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.127100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.127100 (E_RNA) where: Base-Base interactions energy: -628.205 where: short stacking energy: -266.767 Base-Backbone interact. energy: -1.649 local terms energy: -276.273397 where: bonds (distance) C4'-P energy: -43.461 bonds (distance) P-C4' energy: -50.216 flat angles C4'-P-C4' energy: -60.259 flat angles P-C4'-P energy: -43.187 tors. eta vs tors. theta energy: -79.151 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: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -852.936640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.936640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.936640 (E_RNA) where: Base-Base interactions energy: -599.465 where: short stacking energy: -251.637 Base-Backbone interact. energy: -0.306 local terms energy: -253.165967 where: bonds (distance) C4'-P energy: -45.093 bonds (distance) P-C4' energy: -45.269 flat angles C4'-P-C4' energy: -57.598 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -73.774 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: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -825.814321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.814321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.814321 (E_RNA) where: Base-Base interactions energy: -578.816 where: short stacking energy: -235.538 Base-Backbone interact. energy: -0.668 local terms energy: -246.331092 where: bonds (distance) C4'-P energy: -45.137 bonds (distance) P-C4' energy: -50.568 flat angles C4'-P-C4' energy: -45.120 flat angles P-C4'-P energy: -43.206 tors. eta vs tors. theta energy: -62.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -782.452182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.452182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.452182 (E_RNA) where: Base-Base interactions energy: -522.369 where: short stacking energy: -229.431 Base-Backbone interact. energy: -0.189 local terms energy: -259.893461 where: bonds (distance) C4'-P energy: -47.507 bonds (distance) P-C4' energy: -53.668 flat angles C4'-P-C4' energy: -53.587 flat angles P-C4'-P energy: -39.830 tors. eta vs tors. theta energy: -65.300 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: 6, replica: 8 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -683.554095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.554095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.554095 (E_RNA) where: Base-Base interactions energy: -443.784 where: short stacking energy: -200.100 Base-Backbone interact. energy: 1.028 local terms energy: -240.798479 where: bonds (distance) C4'-P energy: -45.756 bonds (distance) P-C4' energy: -48.565 flat angles C4'-P-C4' energy: -51.712 flat angles P-C4'-P energy: -35.228 tors. eta vs tors. theta energy: -59.537 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: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -690.940189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.940189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.940189 (E_RNA) where: Base-Base interactions energy: -455.136 where: short stacking energy: -195.485 Base-Backbone interact. energy: 0.052 local terms energy: -235.856552 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -54.156 flat angles C4'-P-C4' energy: -53.377 flat angles P-C4'-P energy: -33.769 tors. eta vs tors. theta energy: -53.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -614.807509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.807509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.807509 (E_RNA) where: Base-Base interactions energy: -416.631 where: short stacking energy: -189.623 Base-Backbone interact. energy: -1.380 local terms energy: -196.796207 where: bonds (distance) C4'-P energy: -35.119 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -43.916 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -41.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -483.581580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.581580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.581580 (E_RNA) where: Base-Base interactions energy: -306.632 where: short stacking energy: -136.620 Base-Backbone interact. energy: -0.240 local terms energy: -176.709958 where: bonds (distance) C4'-P energy: -37.538 bonds (distance) P-C4' energy: -56.369 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -27.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -241.336446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.336446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.336446 (E_RNA) where: Base-Base interactions energy: -88.611 where: short stacking energy: -71.318 Base-Backbone interact. energy: -1.184 local terms energy: -151.541959 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -45.472 flat angles C4'-P-C4' energy: -37.952 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: 0.263 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: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -920.605103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.605103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.605103 (E_RNA) where: Base-Base interactions energy: -624.031 where: short stacking energy: -274.138 Base-Backbone interact. energy: -1.220 local terms energy: -295.353476 where: bonds (distance) C4'-P energy: -48.842 bonds (distance) P-C4' energy: -60.889 flat angles C4'-P-C4' energy: -59.567 flat angles P-C4'-P energy: -46.557 tors. eta vs tors. theta energy: -79.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -920.514988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.514988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.514988 (E_RNA) where: Base-Base interactions energy: -638.412 where: short stacking energy: -291.142 Base-Backbone interact. energy: -0.155 local terms energy: -281.947868 where: bonds (distance) C4'-P energy: -48.896 bonds (distance) P-C4' energy: -42.315 flat angles C4'-P-C4' energy: -61.805 flat angles P-C4'-P energy: -40.496 tors. eta vs tors. theta energy: -88.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -833.630362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.630362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.630362 (E_RNA) where: Base-Base interactions energy: -581.509 where: short stacking energy: -244.077 Base-Backbone interact. energy: -1.848 local terms energy: -250.272950 where: bonds (distance) C4'-P energy: -39.747 bonds (distance) P-C4' energy: -47.412 flat angles C4'-P-C4' energy: -56.400 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -75.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -837.810464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.810464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.810464 (E_RNA) where: Base-Base interactions energy: -570.571 where: short stacking energy: -239.192 Base-Backbone interact. energy: -1.378 local terms energy: -265.861684 where: bonds (distance) C4'-P energy: -50.499 bonds (distance) P-C4' energy: -54.547 flat angles C4'-P-C4' energy: -52.059 flat angles P-C4'-P energy: -38.161 tors. eta vs tors. theta energy: -70.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -786.882227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.882227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.882227 (E_RNA) where: Base-Base interactions energy: -540.133 where: short stacking energy: -240.545 Base-Backbone interact. energy: 0.386 local terms energy: -247.135717 where: bonds (distance) C4'-P energy: -44.989 bonds (distance) P-C4' energy: -52.412 flat angles C4'-P-C4' energy: -49.264 flat angles P-C4'-P energy: -35.047 tors. eta vs tors. theta energy: -65.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -690.926642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.926642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.926642 (E_RNA) where: Base-Base interactions energy: -463.062 where: short stacking energy: -199.723 Base-Backbone interact. energy: -0.863 local terms energy: -227.001521 where: bonds (distance) C4'-P energy: -46.115 bonds (distance) P-C4' energy: -46.644 flat angles C4'-P-C4' energy: -45.623 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: -54.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -658.955645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.955645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.955645 (E_RNA) where: Base-Base interactions energy: -441.216 where: short stacking energy: -181.528 Base-Backbone interact. energy: -2.502 local terms energy: -215.237617 where: bonds (distance) C4'-P energy: -49.663 bonds (distance) P-C4' energy: -57.015 flat angles C4'-P-C4' energy: -42.006 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -38.453 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: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -569.598119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.598119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.598119 (E_RNA) where: Base-Base interactions energy: -381.076 where: short stacking energy: -172.474 Base-Backbone interact. energy: -0.017 local terms energy: -188.505229 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -40.316 flat angles C4'-P-C4' energy: -46.186 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -45.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -479.488297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.488297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.488297 (E_RNA) where: Base-Base interactions energy: -318.358 where: short stacking energy: -130.914 Base-Backbone interact. energy: -0.279 local terms energy: -160.852058 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -49.998 flat angles C4'-P-C4' energy: -48.408 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -17.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -253.551521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.551521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.551521 (E_RNA) where: Base-Base interactions energy: -92.988 where: short stacking energy: -67.054 Base-Backbone interact. energy: -0.253 local terms energy: -160.310098 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -42.588 flat angles C4'-P-C4' energy: -41.778 flat angles P-C4'-P energy: -40.746 tors. eta vs tors. theta energy: -2.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -917.358435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.358435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.358435 (E_RNA) where: Base-Base interactions energy: -630.761 where: short stacking energy: -263.744 Base-Backbone interact. energy: -0.123 local terms energy: -286.475031 where: bonds (distance) C4'-P energy: -50.210 bonds (distance) P-C4' energy: -59.602 flat angles C4'-P-C4' energy: -59.128 flat angles P-C4'-P energy: -37.559 tors. eta vs tors. theta energy: -79.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -926.596122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.596122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.596122 (E_RNA) where: Base-Base interactions energy: -637.185 where: short stacking energy: -293.335 Base-Backbone interact. energy: -0.005 local terms energy: -289.405944 where: bonds (distance) C4'-P energy: -40.985 bonds (distance) P-C4' energy: -52.029 flat angles C4'-P-C4' energy: -58.964 flat angles P-C4'-P energy: -46.819 tors. eta vs tors. theta energy: -90.609 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: 461 Temperature: 1.000000 Total energy: -874.648912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.648912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.648912 (E_RNA) where: Base-Base interactions energy: -610.370 where: short stacking energy: -267.940 Base-Backbone interact. energy: -0.517 local terms energy: -263.761982 where: bonds (distance) C4'-P energy: -53.124 bonds (distance) P-C4' energy: -54.154 flat angles C4'-P-C4' energy: -51.032 flat angles P-C4'-P energy: -34.601 tors. eta vs tors. theta energy: -70.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -814.821288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.821288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.821288 (E_RNA) where: Base-Base interactions energy: -549.080 where: short stacking energy: -235.995 Base-Backbone interact. energy: 0.463 local terms energy: -266.203780 where: bonds (distance) C4'-P energy: -52.968 bonds (distance) P-C4' energy: -49.157 flat angles C4'-P-C4' energy: -56.722 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -75.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -794.639161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.639161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.639161 (E_RNA) where: Base-Base interactions energy: -544.758 where: short stacking energy: -242.265 Base-Backbone interact. energy: 0.089 local terms energy: -249.969871 where: bonds (distance) C4'-P energy: -45.946 bonds (distance) P-C4' energy: -46.943 flat angles C4'-P-C4' energy: -50.022 flat angles P-C4'-P energy: -38.319 tors. eta vs tors. theta energy: -68.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -737.822868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.822868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.822868 (E_RNA) where: Base-Base interactions energy: -484.311 where: short stacking energy: -217.272 Base-Backbone interact. energy: -0.246 local terms energy: -253.266277 where: bonds (distance) C4'-P energy: -50.767 bonds (distance) P-C4' energy: -47.604 flat angles C4'-P-C4' energy: -49.511 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -69.016 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: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -625.690089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.690089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.690089 (E_RNA) where: Base-Base interactions energy: -434.015 where: short stacking energy: -203.478 Base-Backbone interact. energy: 0.481 local terms energy: -192.156177 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -37.818 flat angles C4'-P-C4' energy: -41.451 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -42.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -584.044171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.044171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.044171 (E_RNA) where: Base-Base interactions energy: -382.645 where: short stacking energy: -174.448 Base-Backbone interact. energy: 1.661 local terms energy: -203.060769 where: bonds (distance) C4'-P energy: -41.787 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -45.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -521.896162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.896162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.896162 (E_RNA) where: Base-Base interactions energy: -335.400 where: short stacking energy: -152.344 Base-Backbone interact. energy: -0.704 local terms energy: -185.792502 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -51.222 flat angles C4'-P-C4' energy: -44.254 flat angles P-C4'-P energy: -20.437 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: 10, replica: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -214.554561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.554561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.554561 (E_RNA) where: Base-Base interactions energy: -100.606 where: short stacking energy: -80.221 Base-Backbone interact. energy: 0.062 local terms energy: -114.010652 where: bonds (distance) C4'-P energy: -36.916 bonds (distance) P-C4' energy: -39.905 flat angles C4'-P-C4' energy: -37.605 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: 12.059 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: 1, replica: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -914.941837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.941837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.941837 (E_RNA) where: Base-Base interactions energy: -625.519 where: short stacking energy: -281.659 Base-Backbone interact. energy: -0.501 local terms energy: -288.921420 where: bonds (distance) C4'-P energy: -48.011 bonds (distance) P-C4' energy: -55.219 flat angles C4'-P-C4' energy: -62.191 flat angles P-C4'-P energy: -40.333 tors. eta vs tors. theta energy: -83.167 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: 5 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -921.385496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.385496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.385496 (E_RNA) where: Base-Base interactions energy: -635.613 where: short stacking energy: -277.507 Base-Backbone interact. energy: -0.659 local terms energy: -285.113393 where: bonds (distance) C4'-P energy: -49.528 bonds (distance) P-C4' energy: -52.792 flat angles C4'-P-C4' energy: -58.450 flat angles P-C4'-P energy: -40.267 tors. eta vs tors. theta energy: -84.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -817.316923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.316923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.316923 (E_RNA) where: Base-Base interactions energy: -554.382 where: short stacking energy: -228.264 Base-Backbone interact. energy: -0.424 local terms energy: -262.510416 where: bonds (distance) C4'-P energy: -47.018 bonds (distance) P-C4' energy: -51.206 flat angles C4'-P-C4' energy: -57.440 flat angles P-C4'-P energy: -43.408 tors. eta vs tors. theta energy: -63.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -855.537749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.537749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.537749 (E_RNA) where: Base-Base interactions energy: -591.148 where: short stacking energy: -250.913 Base-Backbone interact. energy: -1.994 local terms energy: -262.395588 where: bonds (distance) C4'-P energy: -55.184 bonds (distance) P-C4' energy: -48.038 flat angles C4'-P-C4' energy: -51.903 flat angles P-C4'-P energy: -41.348 tors. eta vs tors. theta energy: -65.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -785.582602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.582602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.582602 (E_RNA) where: Base-Base interactions energy: -538.402 where: short stacking energy: -217.511 Base-Backbone interact. energy: -2.211 local terms energy: -244.968910 where: bonds (distance) C4'-P energy: -56.173 bonds (distance) P-C4' energy: -49.767 flat angles C4'-P-C4' energy: -50.926 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -68.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -721.000640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.000640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.000640 (E_RNA) where: Base-Base interactions energy: -474.785 where: short stacking energy: -216.510 Base-Backbone interact. energy: -0.480 local terms energy: -245.735592 where: bonds (distance) C4'-P energy: -40.488 bonds (distance) P-C4' energy: -48.429 flat angles C4'-P-C4' energy: -50.719 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -72.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -606.001691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.001691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.001691 (E_RNA) where: Base-Base interactions energy: -406.254 where: short stacking energy: -181.128 Base-Backbone interact. energy: -1.625 local terms energy: -198.122120 where: bonds (distance) C4'-P energy: -39.846 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -48.766 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -35.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -585.098207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.098207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.098207 (E_RNA) where: Base-Base interactions energy: -385.244 where: short stacking energy: -174.815 Base-Backbone interact. energy: -0.474 local terms energy: -199.380221 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -37.611 flat angles C4'-P-C4' energy: -44.098 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -46.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -505.586118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.586118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.586118 (E_RNA) where: Base-Base interactions energy: -333.083 where: short stacking energy: -146.235 Base-Backbone interact. energy: -0.887 local terms energy: -171.615383 where: bonds (distance) C4'-P energy: -41.192 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -35.880 tors. eta vs tors. theta energy: -21.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -213.373867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.373867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.373867 (E_RNA) where: Base-Base interactions energy: -79.761 where: short stacking energy: -68.308 Base-Backbone interact. energy: 1.094 local terms energy: -134.706817 where: bonds (distance) C4'-P energy: -37.777 bonds (distance) P-C4' energy: -40.889 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: 0.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -912.944462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.944462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.944462 (E_RNA) where: Base-Base interactions energy: -627.915 where: short stacking energy: -273.108 Base-Backbone interact. energy: -1.655 local terms energy: -283.374926 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -52.517 flat angles C4'-P-C4' energy: -60.523 flat angles P-C4'-P energy: -44.440 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: 463 Temperature: 0.950000 Total energy: -923.715034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.715034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.715034 (E_RNA) where: Base-Base interactions energy: -642.297 where: short stacking energy: -285.410 Base-Backbone interact. energy: -0.097 local terms energy: -281.321744 where: bonds (distance) C4'-P energy: -47.437 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -58.199 flat angles P-C4'-P energy: -41.748 tors. eta vs tors. theta energy: -89.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -833.076748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.076748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.076748 (E_RNA) where: Base-Base interactions energy: -556.510 where: short stacking energy: -255.963 Base-Backbone interact. energy: -1.480 local terms energy: -275.086620 where: bonds (distance) C4'-P energy: -53.285 bonds (distance) P-C4' energy: -46.775 flat angles C4'-P-C4' energy: -56.006 flat angles P-C4'-P energy: -42.639 tors. eta vs tors. theta energy: -76.382 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: 4, replica: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -845.548997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.548997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.548997 (E_RNA) where: Base-Base interactions energy: -600.820 where: short stacking energy: -258.683 Base-Backbone interact. energy: 0.681 local terms energy: -245.410519 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -42.889 flat angles C4'-P-C4' energy: -54.075 flat angles P-C4'-P energy: -27.541 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: 5, replica: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -789.404929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.404929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.404929 (E_RNA) where: Base-Base interactions energy: -545.664 where: short stacking energy: -233.523 Base-Backbone interact. energy: -2.888 local terms energy: -240.853184 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -45.582 flat angles C4'-P-C4' energy: -54.287 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -67.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -718.714542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.714542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.714542 (E_RNA) where: Base-Base interactions energy: -482.234 where: short stacking energy: -216.973 Base-Backbone interact. energy: -2.039 local terms energy: -234.441888 where: bonds (distance) C4'-P energy: -50.844 bonds (distance) P-C4' energy: -36.576 flat angles C4'-P-C4' energy: -53.060 flat angles P-C4'-P energy: -30.070 tors. eta vs tors. theta energy: -63.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -598.356355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.356355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.356355 (E_RNA) where: Base-Base interactions energy: -394.931 where: short stacking energy: -181.430 Base-Backbone interact. energy: -0.889 local terms energy: -202.535540 where: bonds (distance) C4'-P energy: -37.035 bonds (distance) P-C4' energy: -48.956 flat angles C4'-P-C4' energy: -47.893 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -44.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -607.715382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.715382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.715382 (E_RNA) where: Base-Base interactions energy: -386.388 where: short stacking energy: -169.384 Base-Backbone interact. energy: -0.782 local terms energy: -220.545784 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -54.354 flat angles C4'-P-C4' energy: -42.011 flat angles P-C4'-P energy: -41.612 tors. eta vs tors. theta energy: -38.834 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: 463 Temperature: 1.300000 Total energy: -525.788724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.788724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.788724 (E_RNA) where: Base-Base interactions energy: -341.862 where: short stacking energy: -143.208 Base-Backbone interact. energy: -1.852 local terms energy: -182.074321 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -46.740 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -25.288 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: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -244.919836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.919836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.919836 (E_RNA) where: Base-Base interactions energy: -112.265 where: short stacking energy: -85.923 Base-Backbone interact. energy: 5.216 local terms energy: -137.871357 where: bonds (distance) C4'-P energy: -35.908 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -46.543 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -1.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -933.845862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.845862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.845862 (E_RNA) where: Base-Base interactions energy: -644.247 where: short stacking energy: -278.169 Base-Backbone interact. energy: -0.118 local terms energy: -289.481363 where: bonds (distance) C4'-P energy: -43.759 bonds (distance) P-C4' energy: -53.787 flat angles C4'-P-C4' energy: -57.166 flat angles P-C4'-P energy: -49.862 tors. eta vs tors. theta energy: -84.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -888.270278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.270278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.270278 (E_RNA) where: Base-Base interactions energy: -612.680 where: short stacking energy: -257.929 Base-Backbone interact. energy: -0.264 local terms energy: -275.325638 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -50.312 flat angles C4'-P-C4' energy: -59.789 flat angles P-C4'-P energy: -45.433 tors. eta vs tors. theta energy: -74.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -849.711134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.711134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.711134 (E_RNA) where: Base-Base interactions energy: -592.693 where: short stacking energy: -255.691 Base-Backbone interact. energy: -0.275 local terms energy: -256.742425 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -49.474 flat angles C4'-P-C4' energy: -48.940 flat angles P-C4'-P energy: -45.292 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: 4, replica: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -797.875407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.875407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.875407 (E_RNA) where: Base-Base interactions energy: -543.506 where: short stacking energy: -228.582 Base-Backbone interact. energy: -0.351 local terms energy: -254.018160 where: bonds (distance) C4'-P energy: -50.826 bonds (distance) P-C4' energy: -48.771 flat angles C4'-P-C4' energy: -49.902 flat angles P-C4'-P energy: -34.502 tors. eta vs tors. theta energy: -70.017 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: 5, replica: 6 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -788.439007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.439007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.439007 (E_RNA) where: Base-Base interactions energy: -522.994 where: short stacking energy: -234.385 Base-Backbone interact. energy: 0.588 local terms energy: -266.032983 where: bonds (distance) C4'-P energy: -50.665 bonds (distance) P-C4' energy: -48.245 flat angles C4'-P-C4' energy: -56.625 flat angles P-C4'-P energy: -36.121 tors. eta vs tors. theta energy: -74.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -675.834853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.834853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.834853 (E_RNA) where: Base-Base interactions energy: -434.456 where: short stacking energy: -197.862 Base-Backbone interact. energy: -0.637 local terms energy: -240.741077 where: bonds (distance) C4'-P energy: -45.316 bonds (distance) P-C4' energy: -54.359 flat angles C4'-P-C4' energy: -54.872 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -55.537 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: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -619.336762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.336762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.336762 (E_RNA) where: Base-Base interactions energy: -397.524 where: short stacking energy: -174.816 Base-Backbone interact. energy: -0.570 local terms energy: -221.242822 where: bonds (distance) C4'-P energy: -43.979 bonds (distance) P-C4' energy: -41.957 flat angles C4'-P-C4' energy: -56.004 flat angles P-C4'-P energy: -35.426 tors. eta vs tors. theta energy: -43.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -591.474777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.474777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.474777 (E_RNA) where: Base-Base interactions energy: -389.290 where: short stacking energy: -167.108 Base-Backbone interact. energy: -0.673 local terms energy: -201.511758 where: bonds (distance) C4'-P energy: -41.636 bonds (distance) P-C4' energy: -45.515 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -35.200 tors. eta vs tors. theta energy: -36.021 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: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -523.301728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.301728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.301728 (E_RNA) where: Base-Base interactions energy: -351.115 where: short stacking energy: -142.357 Base-Backbone interact. energy: -2.442 local terms energy: -169.745121 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -49.034 flat angles C4'-P-C4' energy: -37.302 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -31.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -231.593260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.593260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.593260 (E_RNA) where: Base-Base interactions energy: -86.859 where: short stacking energy: -69.949 Base-Backbone interact. energy: 3.280 local terms energy: -148.014400 where: bonds (distance) C4'-P energy: -48.970 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -0.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -950.951650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.951650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.951650 (E_RNA) where: Base-Base interactions energy: -654.022 where: short stacking energy: -293.160 Base-Backbone interact. energy: -1.279 local terms energy: -295.650396 where: bonds (distance) C4'-P energy: -46.974 bonds (distance) P-C4' energy: -53.272 flat angles C4'-P-C4' energy: -58.670 flat angles P-C4'-P energy: -44.727 tors. eta vs tors. theta energy: -92.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -901.375165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.375165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.375165 (E_RNA) where: Base-Base interactions energy: -626.218 where: short stacking energy: -266.518 Base-Backbone interact. energy: -0.649 local terms energy: -274.508037 where: bonds (distance) C4'-P energy: -50.480 bonds (distance) P-C4' energy: -47.437 flat angles C4'-P-C4' energy: -54.695 flat angles P-C4'-P energy: -41.951 tors. eta vs tors. theta energy: -79.945 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: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -853.960649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.960649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.960649 (E_RNA) where: Base-Base interactions energy: -584.176 where: short stacking energy: -272.213 Base-Backbone interact. energy: -1.297 local terms energy: -268.487737 where: bonds (distance) C4'-P energy: -55.642 bonds (distance) P-C4' energy: -45.146 flat angles C4'-P-C4' energy: -56.665 flat angles P-C4'-P energy: -33.014 tors. eta vs tors. theta energy: -78.020 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: 465 Temperature: 1.050000 Total energy: -807.877718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.877718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.877718 (E_RNA) where: Base-Base interactions energy: -541.553 where: short stacking energy: -230.991 Base-Backbone interact. energy: -1.538 local terms energy: -264.787094 where: bonds (distance) C4'-P energy: -50.267 bonds (distance) P-C4' energy: -40.547 flat angles C4'-P-C4' energy: -56.657 flat angles P-C4'-P energy: -40.382 tors. eta vs tors. theta energy: -76.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -783.791576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.791576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.791576 (E_RNA) where: Base-Base interactions energy: -556.113 where: short stacking energy: -240.350 Base-Backbone interact. energy: 0.183 local terms energy: -227.861918 where: bonds (distance) C4'-P energy: -33.399 bonds (distance) P-C4' energy: -41.157 flat angles C4'-P-C4' energy: -51.679 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -70.717 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: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -647.793612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.793612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.793612 (E_RNA) where: Base-Base interactions energy: -439.319 where: short stacking energy: -200.665 Base-Backbone interact. energy: -1.675 local terms energy: -206.799732 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -38.835 flat angles C4'-P-C4' energy: -58.467 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -624.686811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.686811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.686811 (E_RNA) where: Base-Base interactions energy: -407.193 where: short stacking energy: -174.365 Base-Backbone interact. energy: -0.585 local terms energy: -216.909188 where: bonds (distance) C4'-P energy: -51.082 bonds (distance) P-C4' energy: -49.738 flat angles C4'-P-C4' energy: -38.538 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -617.504304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.504304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.504304 (E_RNA) where: Base-Base interactions energy: -414.418 where: short stacking energy: -182.066 Base-Backbone interact. energy: 1.711 local terms energy: -204.797310 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -47.269 flat angles C4'-P-C4' energy: -53.414 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -39.812 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: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -532.368040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.368040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.368040 (E_RNA) where: Base-Base interactions energy: -331.924 where: short stacking energy: -147.395 Base-Backbone interact. energy: 0.633 local terms energy: -201.077099 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -51.060 flat angles C4'-P-C4' energy: -44.168 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -37.998 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: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -235.994603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.994603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.994603 (E_RNA) where: Base-Base interactions energy: -101.247 where: short stacking energy: -58.139 Base-Backbone interact. energy: -1.330 local terms energy: -133.417375 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -37.468 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: 6.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -936.626389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.626389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.626389 (E_RNA) where: Base-Base interactions energy: -638.814 where: short stacking energy: -269.848 Base-Backbone interact. energy: 0.430 local terms energy: -298.241607 where: bonds (distance) C4'-P energy: -52.883 bonds (distance) P-C4' energy: -52.121 flat angles C4'-P-C4' energy: -55.733 flat angles P-C4'-P energy: -49.660 tors. eta vs tors. theta energy: -87.845 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: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -885.288689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.288689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.288689 (E_RNA) where: Base-Base interactions energy: -600.880 where: short stacking energy: -242.510 Base-Backbone interact. energy: -2.291 local terms energy: -282.117311 where: bonds (distance) C4'-P energy: -52.407 bonds (distance) P-C4' energy: -55.920 flat angles C4'-P-C4' energy: -54.269 flat angles P-C4'-P energy: -42.625 tors. eta vs tors. theta energy: -76.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -851.054446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.054446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.054446 (E_RNA) where: Base-Base interactions energy: -592.234 where: short stacking energy: -252.471 Base-Backbone interact. energy: -0.011 local terms energy: -258.808654 where: bonds (distance) C4'-P energy: -47.639 bonds (distance) P-C4' energy: -54.811 flat angles C4'-P-C4' energy: -43.058 flat angles P-C4'-P energy: -40.790 tors. eta vs tors. theta energy: -72.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -836.827570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.827570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.827570 (E_RNA) where: Base-Base interactions energy: -590.318 where: short stacking energy: -248.679 Base-Backbone interact. energy: -2.244 local terms energy: -244.264816 where: bonds (distance) C4'-P energy: -45.759 bonds (distance) P-C4' energy: -49.446 flat angles C4'-P-C4' energy: -49.021 flat angles P-C4'-P energy: -33.584 tors. eta vs tors. theta energy: -66.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -784.297238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.297238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.297238 (E_RNA) where: Base-Base interactions energy: -553.586 where: short stacking energy: -234.790 Base-Backbone interact. energy: 0.079 local terms energy: -230.790318 where: bonds (distance) C4'-P energy: -32.296 bonds (distance) P-C4' energy: -38.406 flat angles C4'-P-C4' energy: -53.945 flat angles P-C4'-P energy: -40.268 tors. eta vs tors. theta energy: -65.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -659.939186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.939186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.939186 (E_RNA) where: Base-Base interactions energy: -453.442 where: short stacking energy: -202.597 Base-Backbone interact. energy: -0.991 local terms energy: -205.505473 where: bonds (distance) C4'-P energy: -40.684 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -40.146 flat angles P-C4'-P energy: -31.122 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -641.246445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.246445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.246445 (E_RNA) where: Base-Base interactions energy: -440.405 where: short stacking energy: -189.485 Base-Backbone interact. energy: -0.634 local terms energy: -200.206966 where: bonds (distance) C4'-P energy: -37.998 bonds (distance) P-C4' energy: -40.119 flat angles C4'-P-C4' energy: -40.090 flat angles P-C4'-P energy: -37.990 tors. eta vs tors. theta energy: -44.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -620.047164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.047164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.047164 (E_RNA) where: Base-Base interactions energy: -421.578 where: short stacking energy: -177.177 Base-Backbone interact. energy: 1.251 local terms energy: -199.721093 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -39.953 flat angles C4'-P-C4' energy: -44.062 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -40.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -545.013568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.013568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.013568 (E_RNA) where: Base-Base interactions energy: -357.888 where: short stacking energy: -169.730 Base-Backbone interact. energy: -0.801 local terms energy: -186.325358 where: bonds (distance) C4'-P energy: -45.596 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -42.370 flat angles P-C4'-P energy: -35.972 tors. eta vs tors. theta energy: -32.622 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: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -227.979681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.979681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.979681 (E_RNA) where: Base-Base interactions energy: -78.790 where: short stacking energy: -68.656 Base-Backbone interact. energy: 1.893 local terms energy: -151.082700 where: bonds (distance) C4'-P energy: -45.755 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -46.406 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: 2.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -939.351668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.351668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.351668 (E_RNA) where: Base-Base interactions energy: -658.773 where: short stacking energy: -266.555 Base-Backbone interact. energy: -0.821 local terms energy: -279.757802 where: bonds (distance) C4'-P energy: -58.175 bonds (distance) P-C4' energy: -52.551 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -83.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -901.044483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.044483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.044483 (E_RNA) where: Base-Base interactions energy: -611.857 where: short stacking energy: -264.829 Base-Backbone interact. energy: -2.475 local terms energy: -286.712199 where: bonds (distance) C4'-P energy: -55.577 bonds (distance) P-C4' energy: -54.447 flat angles C4'-P-C4' energy: -56.254 flat angles P-C4'-P energy: -41.484 tors. eta vs tors. theta energy: -78.951 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: 467 Temperature: 1.000000 Total energy: -836.796723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.796723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.796723 (E_RNA) where: Base-Base interactions energy: -581.561 where: short stacking energy: -235.882 Base-Backbone interact. energy: -0.760 local terms energy: -254.475603 where: bonds (distance) C4'-P energy: -46.567 bonds (distance) P-C4' energy: -51.335 flat angles C4'-P-C4' energy: -55.620 flat angles P-C4'-P energy: -36.889 tors. eta vs tors. theta energy: -64.063 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: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -812.962158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.962158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.962158 (E_RNA) where: Base-Base interactions energy: -541.324 where: short stacking energy: -244.660 Base-Backbone interact. energy: -0.249 local terms energy: -271.389040 where: bonds (distance) C4'-P energy: -46.867 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -61.461 flat angles P-C4'-P energy: -46.056 tors. eta vs tors. theta energy: -76.859 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: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -794.626869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.626869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.626869 (E_RNA) where: Base-Base interactions energy: -558.189 where: short stacking energy: -237.515 Base-Backbone interact. energy: -0.865 local terms energy: -235.572531 where: bonds (distance) C4'-P energy: -45.730 bonds (distance) P-C4' energy: -50.523 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -35.991 tors. eta vs tors. theta energy: -68.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -648.155545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.155545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.155545 (E_RNA) where: Base-Base interactions energy: -428.290 where: short stacking energy: -200.915 Base-Backbone interact. energy: -0.087 local terms energy: -219.777943 where: bonds (distance) C4'-P energy: -36.915 bonds (distance) P-C4' energy: -41.105 flat angles C4'-P-C4' energy: -51.377 flat angles P-C4'-P energy: -37.366 tors. eta vs tors. theta energy: -53.015 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: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -654.153189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.153189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.153189 (E_RNA) where: Base-Base interactions energy: -441.113 where: short stacking energy: -173.854 Base-Backbone interact. energy: -0.960 local terms energy: -212.079675 where: bonds (distance) C4'-P energy: -42.284 bonds (distance) P-C4' energy: -47.107 flat angles C4'-P-C4' energy: -50.837 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -41.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -606.540726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.540726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.540726 (E_RNA) where: Base-Base interactions energy: -407.374 where: short stacking energy: -179.993 Base-Backbone interact. energy: -1.053 local terms energy: -198.114213 where: bonds (distance) C4'-P energy: -35.103 bonds (distance) P-C4' energy: -36.156 flat angles C4'-P-C4' energy: -45.687 flat angles P-C4'-P energy: -39.370 tors. eta vs tors. theta energy: -41.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -543.623529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.623529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.623529 (E_RNA) where: Base-Base interactions energy: -356.186 where: short stacking energy: -144.440 Base-Backbone interact. energy: 0.105 local terms energy: -187.541911 where: bonds (distance) C4'-P energy: -48.065 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -49.148 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -30.695 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: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -231.813764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.813764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.813764 (E_RNA) where: Base-Base interactions energy: -89.432 where: short stacking energy: -73.508 Base-Backbone interact. energy: 0.122 local terms energy: -142.503465 where: bonds (distance) C4'-P energy: -43.325 bonds (distance) P-C4' energy: -50.367 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: 8.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -930.019325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.019325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.019325 (E_RNA) where: Base-Base interactions energy: -667.429 where: short stacking energy: -286.673 Base-Backbone interact. energy: -1.020 local terms energy: -261.570632 where: bonds (distance) C4'-P energy: -48.813 bonds (distance) P-C4' energy: -51.447 flat angles C4'-P-C4' energy: -49.469 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -85.904 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: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -885.856064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.856064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.856064 (E_RNA) where: Base-Base interactions energy: -613.007 where: short stacking energy: -263.430 Base-Backbone interact. energy: -0.721 local terms energy: -272.128142 where: bonds (distance) C4'-P energy: -49.750 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -57.518 flat angles P-C4'-P energy: -41.501 tors. eta vs tors. theta energy: -75.119 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: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -832.451472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.451472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.451472 (E_RNA) where: Base-Base interactions energy: -577.648 where: short stacking energy: -244.301 Base-Backbone interact. energy: 0.153 local terms energy: -254.956931 where: bonds (distance) C4'-P energy: -50.664 bonds (distance) P-C4' energy: -47.764 flat angles C4'-P-C4' energy: -48.657 flat angles P-C4'-P energy: -39.877 tors. eta vs tors. theta energy: -67.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -835.584750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.584750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.584750 (E_RNA) where: Base-Base interactions energy: -587.844 where: short stacking energy: -253.191 Base-Backbone interact. energy: 0.019 local terms energy: -247.759088 where: bonds (distance) C4'-P energy: -52.681 bonds (distance) P-C4' energy: -38.865 flat angles C4'-P-C4' energy: -47.007 flat angles P-C4'-P energy: -39.222 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: 5, replica: 1 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -793.155524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.155524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.155524 (E_RNA) where: Base-Base interactions energy: -551.405 where: short stacking energy: -235.014 Base-Backbone interact. energy: -1.101 local terms energy: -240.649378 where: bonds (distance) C4'-P energy: -49.283 bonds (distance) P-C4' energy: -45.723 flat angles C4'-P-C4' energy: -58.119 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -60.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -634.862432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.862432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.862432 (E_RNA) where: Base-Base interactions energy: -417.323 where: short stacking energy: -175.318 Base-Backbone interact. energy: -0.786 local terms energy: -216.752836 where: bonds (distance) C4'-P energy: -51.095 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -45.665 flat angles P-C4'-P energy: -32.720 tors. eta vs tors. theta energy: -45.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -653.112999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.112999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.112999 (E_RNA) where: Base-Base interactions energy: -444.888 where: short stacking energy: -203.829 Base-Backbone interact. energy: -1.056 local terms energy: -207.169104 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -35.959 flat angles C4'-P-C4' energy: -52.453 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -52.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -608.011001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.011001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.011001 (E_RNA) where: Base-Base interactions energy: -407.287 where: short stacking energy: -168.936 Base-Backbone interact. energy: -0.852 local terms energy: -199.872611 where: bonds (distance) C4'-P energy: -43.825 bonds (distance) P-C4' energy: -47.602 flat angles C4'-P-C4' energy: -49.433 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -37.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -531.590371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.590371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.590371 (E_RNA) where: Base-Base interactions energy: -359.170 where: short stacking energy: -134.948 Base-Backbone interact. energy: -0.100 local terms energy: -172.320820 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -42.005 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -24.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -217.230308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.230308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.230308 (E_RNA) where: Base-Base interactions energy: -82.500 where: short stacking energy: -81.511 Base-Backbone interact. energy: 0.061 local terms energy: -134.791435 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: 8.828 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: 1, replica: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -924.908272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.908272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.908272 (E_RNA) where: Base-Base interactions energy: -630.872 where: short stacking energy: -268.928 Base-Backbone interact. energy: -0.658 local terms energy: -293.378104 where: bonds (distance) C4'-P energy: -52.594 bonds (distance) P-C4' energy: -57.497 flat angles C4'-P-C4' energy: -53.887 flat angles P-C4'-P energy: -42.186 tors. eta vs tors. theta energy: -87.214 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: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -914.364728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.364728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.364728 (E_RNA) where: Base-Base interactions energy: -635.667 where: short stacking energy: -266.198 Base-Backbone interact. energy: -3.221 local terms energy: -275.476993 where: bonds (distance) C4'-P energy: -48.583 bonds (distance) P-C4' energy: -51.113 flat angles C4'-P-C4' energy: -58.498 flat angles P-C4'-P energy: -33.392 tors. eta vs tors. theta energy: -83.892 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: 469 Temperature: 1.000000 Total energy: -849.262301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.262301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.262301 (E_RNA) where: Base-Base interactions energy: -594.818 where: short stacking energy: -253.581 Base-Backbone interact. energy: 1.004 local terms energy: -255.448773 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -46.825 flat angles C4'-P-C4' energy: -54.537 flat angles P-C4'-P energy: -38.903 tors. eta vs tors. theta energy: -73.552 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: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -813.106949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.106949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.106949 (E_RNA) where: Base-Base interactions energy: -564.848 where: short stacking energy: -236.778 Base-Backbone interact. energy: -1.191 local terms energy: -247.067542 where: bonds (distance) C4'-P energy: -45.327 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -44.827 flat angles P-C4'-P energy: -41.047 tors. eta vs tors. theta energy: -72.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -774.030659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.030659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.030659 (E_RNA) where: Base-Base interactions energy: -539.772 where: short stacking energy: -212.074 Base-Backbone interact. energy: -1.264 local terms energy: -232.994483 where: bonds (distance) C4'-P energy: -53.741 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -46.736 flat angles P-C4'-P energy: -38.776 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -649.052600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.052600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.052600 (E_RNA) where: Base-Base interactions energy: -432.507 where: short stacking energy: -182.703 Base-Backbone interact. energy: -1.285 local terms energy: -215.260413 where: bonds (distance) C4'-P energy: -43.066 bonds (distance) P-C4' energy: -48.313 flat angles C4'-P-C4' energy: -45.130 flat angles P-C4'-P energy: -37.189 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: 7, replica: 10 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -609.198357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.198357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.198357 (E_RNA) where: Base-Base interactions energy: -399.810 where: short stacking energy: -175.786 Base-Backbone interact. energy: 1.469 local terms energy: -210.857660 where: bonds (distance) C4'-P energy: -44.134 bonds (distance) P-C4' energy: -53.890 flat angles C4'-P-C4' energy: -47.086 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -41.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -623.548968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.548968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.548968 (E_RNA) where: Base-Base interactions energy: -427.131 where: short stacking energy: -181.790 Base-Backbone interact. energy: -0.864 local terms energy: -195.554075 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -48.381 flat angles C4'-P-C4' energy: -49.095 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -37.055 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: 9, replica: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -558.004626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.004626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.004626 (E_RNA) where: Base-Base interactions energy: -365.386 where: short stacking energy: -177.261 Base-Backbone interact. energy: -1.523 local terms energy: -191.095947 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -45.032 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -35.024 tors. eta vs tors. theta energy: -34.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -239.852590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.852590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.852590 (E_RNA) where: Base-Base interactions energy: -90.240 where: short stacking energy: -85.773 Base-Backbone interact. energy: -2.525 local terms energy: -147.087465 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -42.183 flat angles C4'-P-C4' energy: -46.282 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -1.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -944.614134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.614134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.614134 (E_RNA) where: Base-Base interactions energy: -655.025 where: short stacking energy: -300.398 Base-Backbone interact. energy: -0.082 local terms energy: -289.507099 where: bonds (distance) C4'-P energy: -48.712 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -57.098 flat angles P-C4'-P energy: -47.301 tors. eta vs tors. theta energy: -92.757 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: 2 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -897.356957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.356957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.356957 (E_RNA) where: Base-Base interactions energy: -620.185 where: short stacking energy: -272.020 Base-Backbone interact. energy: -0.930 local terms energy: -276.241420 where: bonds (distance) C4'-P energy: -49.836 bonds (distance) P-C4' energy: -56.753 flat angles C4'-P-C4' energy: -50.977 flat angles P-C4'-P energy: -40.639 tors. eta vs tors. theta energy: -78.036 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: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -850.846560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.846560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.846560 (E_RNA) where: Base-Base interactions energy: -586.389 where: short stacking energy: -261.675 Base-Backbone interact. energy: -0.377 local terms energy: -264.080464 where: bonds (distance) C4'-P energy: -48.502 bonds (distance) P-C4' energy: -49.635 flat angles C4'-P-C4' energy: -55.390 flat angles P-C4'-P energy: -33.065 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: 4, replica: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -814.975815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.975815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.975815 (E_RNA) where: Base-Base interactions energy: -549.023 where: short stacking energy: -245.042 Base-Backbone interact. energy: -2.507 local terms energy: -263.444883 where: bonds (distance) C4'-P energy: -48.019 bonds (distance) P-C4' energy: -49.278 flat angles C4'-P-C4' energy: -54.026 flat angles P-C4'-P energy: -37.642 tors. eta vs tors. theta energy: -74.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -782.014774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.014774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.014774 (E_RNA) where: Base-Base interactions energy: -537.855 where: short stacking energy: -230.963 Base-Backbone interact. energy: -0.869 local terms energy: -243.291347 where: bonds (distance) C4'-P energy: -49.142 bonds (distance) P-C4' energy: -49.864 flat angles C4'-P-C4' energy: -51.133 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: -63.129 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: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -678.026048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.026048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.026048 (E_RNA) where: Base-Base interactions energy: -473.870 where: short stacking energy: -205.761 Base-Backbone interact. energy: -1.476 local terms energy: -202.680133 where: bonds (distance) C4'-P energy: -44.458 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -40.293 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -41.175 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: 470 Temperature: 1.200000 Total energy: -665.135331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.135331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.135331 (E_RNA) where: Base-Base interactions energy: -441.598 where: short stacking energy: -186.677 Base-Backbone interact. energy: 0.325 local terms energy: -223.862359 where: bonds (distance) C4'-P energy: -45.134 bonds (distance) P-C4' energy: -50.882 flat angles C4'-P-C4' energy: -52.609 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -48.594 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: 10 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -637.942468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.942468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.942468 (E_RNA) where: Base-Base interactions energy: -418.449 where: short stacking energy: -195.366 Base-Backbone interact. energy: -0.121 local terms energy: -219.372824 where: bonds (distance) C4'-P energy: -41.322 bonds (distance) P-C4' energy: -53.062 flat angles C4'-P-C4' energy: -46.161 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -57.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -513.895900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.895900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.895900 (E_RNA) where: Base-Base interactions energy: -335.475 where: short stacking energy: -142.923 Base-Backbone interact. energy: -1.460 local terms energy: -176.961077 where: bonds (distance) C4'-P energy: -54.450 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -21.796 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: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -229.593702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.593702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.593702 (E_RNA) where: Base-Base interactions energy: -75.329 where: short stacking energy: -70.414 Base-Backbone interact. energy: 1.123 local terms energy: -155.388146 where: bonds (distance) C4'-P energy: -48.806 bonds (distance) P-C4' energy: -43.610 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -20.563 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: 1, replica: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -942.997625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.997625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.997625 (E_RNA) where: Base-Base interactions energy: -667.448 where: short stacking energy: -283.632 Base-Backbone interact. energy: -0.839 local terms energy: -274.710698 where: bonds (distance) C4'-P energy: -35.543 bonds (distance) P-C4' energy: -55.784 flat angles C4'-P-C4' energy: -52.372 flat angles P-C4'-P energy: -37.734 tors. eta vs tors. theta energy: -93.278 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: 2 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -890.464651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.464651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.464651 (E_RNA) where: Base-Base interactions energy: -626.870 where: short stacking energy: -272.279 Base-Backbone interact. energy: -2.314 local terms energy: -261.280085 where: bonds (distance) C4'-P energy: -42.099 bonds (distance) P-C4' energy: -47.288 flat angles C4'-P-C4' energy: -59.673 flat angles P-C4'-P energy: -43.233 tors. eta vs tors. theta energy: -68.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -863.265561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.265561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.265561 (E_RNA) where: Base-Base interactions energy: -585.588 where: short stacking energy: -272.845 Base-Backbone interact. energy: -0.587 local terms energy: -277.090900 where: bonds (distance) C4'-P energy: -48.454 bonds (distance) P-C4' energy: -49.812 flat angles C4'-P-C4' energy: -62.194 flat angles P-C4'-P energy: -38.751 tors. eta vs tors. theta energy: -77.880 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: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -805.403344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.403344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.403344 (E_RNA) where: Base-Base interactions energy: -556.384 where: short stacking energy: -222.842 Base-Backbone interact. energy: -1.536 local terms energy: -247.483259 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -52.192 flat angles C4'-P-C4' energy: -50.990 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -69.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -771.930258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.930258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.930258 (E_RNA) where: Base-Base interactions energy: -529.183 where: short stacking energy: -234.000 Base-Backbone interact. energy: -0.706 local terms energy: -242.041065 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -57.769 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -70.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -677.331945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.331945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.331945 (E_RNA) where: Base-Base interactions energy: -439.094 where: short stacking energy: -207.077 Base-Backbone interact. energy: 0.241 local terms energy: -238.478730 where: bonds (distance) C4'-P energy: -52.839 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -56.798 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -658.510997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.510997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.510997 (E_RNA) where: Base-Base interactions energy: -449.344 where: short stacking energy: -191.530 Base-Backbone interact. energy: -0.923 local terms energy: -208.243427 where: bonds (distance) C4'-P energy: -38.673 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -47.699 flat angles P-C4'-P energy: -34.166 tors. eta vs tors. theta energy: -50.186 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: 471 Temperature: 1.250000 Total energy: -611.242352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.242352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.242352 (E_RNA) where: Base-Base interactions energy: -414.848 where: short stacking energy: -177.819 Base-Backbone interact. energy: -0.716 local terms energy: -195.678167 where: bonds (distance) C4'-P energy: -48.595 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -51.323 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -35.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -521.649866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.649866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.649866 (E_RNA) where: Base-Base interactions energy: -358.990 where: short stacking energy: -146.543 Base-Backbone interact. energy: -0.666 local terms energy: -161.994327 where: bonds (distance) C4'-P energy: -34.459 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -39.329 flat angles P-C4'-P energy: -35.617 tors. eta vs tors. theta energy: -28.021 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: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -220.956542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.956542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.956542 (E_RNA) where: Base-Base interactions energy: -65.390 where: short stacking energy: -59.078 Base-Backbone interact. energy: -1.087 local terms energy: -154.479051 where: bonds (distance) C4'-P energy: -45.247 bonds (distance) P-C4' energy: -52.482 flat angles C4'-P-C4' energy: -39.812 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: 5.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -938.180657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.180657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.180657 (E_RNA) where: Base-Base interactions energy: -644.493 where: short stacking energy: -296.144 Base-Backbone interact. energy: -0.819 local terms energy: -292.868239 where: bonds (distance) C4'-P energy: -52.255 bonds (distance) P-C4' energy: -47.543 flat angles C4'-P-C4' energy: -55.872 flat angles P-C4'-P energy: -40.829 tors. eta vs tors. theta energy: -96.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -906.863086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.863086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.863086 (E_RNA) where: Base-Base interactions energy: -626.307 where: short stacking energy: -285.534 Base-Backbone interact. energy: -2.803 local terms energy: -277.753659 where: bonds (distance) C4'-P energy: -47.651 bonds (distance) P-C4' energy: -51.185 flat angles C4'-P-C4' energy: -52.535 flat angles P-C4'-P energy: -46.051 tors. eta vs tors. theta energy: -80.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -854.072529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.072529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.072529 (E_RNA) where: Base-Base interactions energy: -594.980 where: short stacking energy: -253.380 Base-Backbone interact. energy: 0.897 local terms energy: -259.989325 where: bonds (distance) C4'-P energy: -50.319 bonds (distance) P-C4' energy: -50.759 flat angles C4'-P-C4' energy: -52.565 flat angles P-C4'-P energy: -37.163 tors. eta vs tors. theta energy: -69.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -833.157735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.157735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.157735 (E_RNA) where: Base-Base interactions energy: -572.844 where: short stacking energy: -241.832 Base-Backbone interact. energy: -0.827 local terms energy: -259.486240 where: bonds (distance) C4'-P energy: -46.073 bonds (distance) P-C4' energy: -51.673 flat angles C4'-P-C4' energy: -58.115 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -73.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -809.679285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.679285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.679285 (E_RNA) where: Base-Base interactions energy: -567.857 where: short stacking energy: -249.625 Base-Backbone interact. energy: -0.079 local terms energy: -241.743469 where: bonds (distance) C4'-P energy: -47.574 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -55.036 flat angles P-C4'-P energy: -32.631 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: 6, replica: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -697.959550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.959550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.959550 (E_RNA) where: Base-Base interactions energy: -479.081 where: short stacking energy: -208.676 Base-Backbone interact. energy: -1.534 local terms energy: -217.344978 where: bonds (distance) C4'-P energy: -38.365 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -55.490 flat angles P-C4'-P energy: -35.638 tors. eta vs tors. theta energy: -43.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -646.688635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.688635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.688635 (E_RNA) where: Base-Base interactions energy: -453.082 where: short stacking energy: -179.233 Base-Backbone interact. energy: -2.291 local terms energy: -191.315713 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -45.621 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -34.041 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: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -657.969523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.969523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.969523 (E_RNA) where: Base-Base interactions energy: -432.912 where: short stacking energy: -192.752 Base-Backbone interact. energy: -1.137 local terms energy: -223.920270 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -56.738 flat angles C4'-P-C4' energy: -43.185 flat angles P-C4'-P energy: -25.046 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: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -563.454436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.454436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.454436 (E_RNA) where: Base-Base interactions energy: -344.515 where: short stacking energy: -152.228 Base-Backbone interact. energy: -1.200 local terms energy: -217.739657 where: bonds (distance) C4'-P energy: -46.499 bonds (distance) P-C4' energy: -48.146 flat angles C4'-P-C4' energy: -52.472 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -41.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -220.474682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.474682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.474682 (E_RNA) where: Base-Base interactions energy: -69.110 where: short stacking energy: -58.023 Base-Backbone interact. energy: -1.075 local terms energy: -150.289328 where: bonds (distance) C4'-P energy: -41.732 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -44.652 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: 6.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -943.967053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.967053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.967053 (E_RNA) where: Base-Base interactions energy: -655.368 where: short stacking energy: -277.273 Base-Backbone interact. energy: -0.058 local terms energy: -288.540709 where: bonds (distance) C4'-P energy: -50.749 bonds (distance) P-C4' energy: -46.557 flat angles C4'-P-C4' energy: -58.661 flat angles P-C4'-P energy: -45.259 tors. eta vs tors. theta energy: -87.314 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: 473 Temperature: 0.950000 Total energy: -906.165019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.165019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.165019 (E_RNA) where: Base-Base interactions energy: -623.458 where: short stacking energy: -258.657 Base-Backbone interact. energy: -0.268 local terms energy: -282.439035 where: bonds (distance) C4'-P energy: -50.732 bonds (distance) P-C4' energy: -51.800 flat angles C4'-P-C4' energy: -61.185 flat angles P-C4'-P energy: -40.858 tors. eta vs tors. theta energy: -77.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -845.472652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.472652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.472652 (E_RNA) where: Base-Base interactions energy: -583.177 where: short stacking energy: -260.332 Base-Backbone interact. energy: -0.247 local terms energy: -262.048623 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -48.042 flat angles C4'-P-C4' energy: -55.758 flat angles P-C4'-P energy: -44.603 tors. eta vs tors. theta energy: -72.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -826.261799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.261799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.261799 (E_RNA) where: Base-Base interactions energy: -570.955 where: short stacking energy: -240.888 Base-Backbone interact. energy: -1.670 local terms energy: -253.637148 where: bonds (distance) C4'-P energy: -44.349 bonds (distance) P-C4' energy: -46.152 flat angles C4'-P-C4' energy: -53.072 flat angles P-C4'-P energy: -43.379 tors. eta vs tors. theta energy: -66.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -818.480338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.480338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.480338 (E_RNA) where: Base-Base interactions energy: -557.283 where: short stacking energy: -239.892 Base-Backbone interact. energy: -0.503 local terms energy: -260.694613 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -47.999 flat angles C4'-P-C4' energy: -54.124 flat angles P-C4'-P energy: -39.412 tors. eta vs tors. theta energy: -74.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -683.767314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.767314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.767314 (E_RNA) where: Base-Base interactions energy: -463.398 where: short stacking energy: -189.796 Base-Backbone interact. energy: -1.649 local terms energy: -218.720587 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -58.057 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -669.772799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.772799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.772799 (E_RNA) where: Base-Base interactions energy: -458.141 where: short stacking energy: -189.469 Base-Backbone interact. energy: -0.774 local terms energy: -210.857751 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -37.376 flat angles C4'-P-C4' energy: -55.657 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -50.784 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: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -652.131193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.131193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.131193 (E_RNA) where: Base-Base interactions energy: -435.026 where: short stacking energy: -195.325 Base-Backbone interact. energy: -0.501 local terms energy: -216.604201 where: bonds (distance) C4'-P energy: -40.729 bonds (distance) P-C4' energy: -48.534 flat angles C4'-P-C4' energy: -50.381 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -53.362 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: 473 Temperature: 1.300000 Total energy: -511.281985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.281985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.281985 (E_RNA) where: Base-Base interactions energy: -327.791 where: short stacking energy: -148.501 Base-Backbone interact. energy: -1.379 local terms energy: -182.112850 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -53.598 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -28.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -229.080408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.080408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.080408 (E_RNA) where: Base-Base interactions energy: -91.161 where: short stacking energy: -73.999 Base-Backbone interact. energy: -0.378 local terms energy: -137.541770 where: bonds (distance) C4'-P energy: -46.007 bonds (distance) P-C4' energy: -44.545 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -17.599 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: 5 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -913.755619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.755619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.755619 (E_RNA) where: Base-Base interactions energy: -627.455 where: short stacking energy: -267.429 Base-Backbone interact. energy: -0.788 local terms energy: -285.512416 where: bonds (distance) C4'-P energy: -57.734 bonds (distance) P-C4' energy: -50.030 flat angles C4'-P-C4' energy: -59.717 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -84.086 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: 2 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -910.442999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.442999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.442999 (E_RNA) where: Base-Base interactions energy: -621.919 where: short stacking energy: -272.366 Base-Backbone interact. energy: 0.409 local terms energy: -288.933692 where: bonds (distance) C4'-P energy: -52.550 bonds (distance) P-C4' energy: -55.062 flat angles C4'-P-C4' energy: -53.547 flat angles P-C4'-P energy: -45.173 tors. eta vs tors. theta energy: -82.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -822.114481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.114481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.114481 (E_RNA) where: Base-Base interactions energy: -566.577 where: short stacking energy: -255.973 Base-Backbone interact. energy: -1.641 local terms energy: -253.897176 where: bonds (distance) C4'-P energy: -47.003 bonds (distance) P-C4' energy: -54.116 flat angles C4'-P-C4' energy: -51.741 flat angles P-C4'-P energy: -34.380 tors. eta vs tors. theta energy: -66.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -852.767248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.767248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.767248 (E_RNA) where: Base-Base interactions energy: -588.013 where: short stacking energy: -256.830 Base-Backbone interact. energy: -1.973 local terms energy: -262.780837 where: bonds (distance) C4'-P energy: -52.083 bonds (distance) P-C4' energy: -39.814 flat angles C4'-P-C4' energy: -58.769 flat angles P-C4'-P energy: -40.780 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: 5, replica: 9 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -790.838597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.838597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.838597 (E_RNA) where: Base-Base interactions energy: -536.054 where: short stacking energy: -241.425 Base-Backbone interact. energy: -0.542 local terms energy: -254.241927 where: bonds (distance) C4'-P energy: -46.866 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -48.762 flat angles P-C4'-P energy: -40.646 tors. eta vs tors. theta energy: -72.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -693.918569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.918569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.918569 (E_RNA) where: Base-Base interactions energy: -461.510 where: short stacking energy: -211.162 Base-Backbone interact. energy: -0.311 local terms energy: -232.097150 where: bonds (distance) C4'-P energy: -41.306 bonds (distance) P-C4' energy: -48.337 flat angles C4'-P-C4' energy: -47.543 flat angles P-C4'-P energy: -36.660 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: 7, replica: 4 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -669.930231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.930231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.930231 (E_RNA) where: Base-Base interactions energy: -456.604 where: short stacking energy: -194.837 Base-Backbone interact. energy: -1.352 local terms energy: -211.974953 where: bonds (distance) C4'-P energy: -48.301 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -43.185 flat angles P-C4'-P energy: -32.233 tors. eta vs tors. theta energy: -47.989 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: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -608.312289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.312289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.312289 (E_RNA) where: Base-Base interactions energy: -397.249 where: short stacking energy: -192.606 Base-Backbone interact. energy: -0.369 local terms energy: -210.694395 where: bonds (distance) C4'-P energy: -43.877 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -46.231 flat angles P-C4'-P energy: -33.754 tors. eta vs tors. theta energy: -53.840 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: 9, replica: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -527.625038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.625038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.625038 (E_RNA) where: Base-Base interactions energy: -328.463 where: short stacking energy: -129.986 Base-Backbone interact. energy: -0.205 local terms energy: -198.957320 where: bonds (distance) C4'-P energy: -51.037 bonds (distance) P-C4' energy: -53.602 flat angles C4'-P-C4' energy: -40.647 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -27.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -225.709791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.709791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.709791 (E_RNA) where: Base-Base interactions energy: -84.855 where: short stacking energy: -52.487 Base-Backbone interact. energy: -0.085 local terms energy: -140.769665 where: bonds (distance) C4'-P energy: -41.478 bonds (distance) P-C4' energy: -45.511 flat angles C4'-P-C4' energy: -40.624 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -0.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -921.835010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.835010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.835010 (E_RNA) where: Base-Base interactions energy: -656.314 where: short stacking energy: -257.069 Base-Backbone interact. energy: -2.095 local terms energy: -263.425598 where: bonds (distance) C4'-P energy: -41.782 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -56.401 flat angles P-C4'-P energy: -40.544 tors. eta vs tors. theta energy: -75.929 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: 2, replica: 2 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -889.648946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.648946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.648946 (E_RNA) where: Base-Base interactions energy: -607.571 where: short stacking energy: -269.799 Base-Backbone interact. energy: 0.045 local terms energy: -282.123606 where: bonds (distance) C4'-P energy: -48.105 bonds (distance) P-C4' energy: -54.712 flat angles C4'-P-C4' energy: -55.843 flat angles P-C4'-P energy: -42.400 tors. eta vs tors. theta energy: -81.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -840.155627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.155627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.155627 (E_RNA) where: Base-Base interactions energy: -584.899 where: short stacking energy: -242.503 Base-Backbone interact. energy: -2.609 local terms energy: -252.647496 where: bonds (distance) C4'-P energy: -45.564 bonds (distance) P-C4' energy: -55.244 flat angles C4'-P-C4' energy: -56.643 flat angles P-C4'-P energy: -34.161 tors. eta vs tors. theta energy: -61.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -832.488621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.488621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.488621 (E_RNA) where: Base-Base interactions energy: -573.205 where: short stacking energy: -239.291 Base-Backbone interact. energy: -0.626 local terms energy: -258.658117 where: bonds (distance) C4'-P energy: -44.777 bonds (distance) P-C4' energy: -48.885 flat angles C4'-P-C4' energy: -55.256 flat angles P-C4'-P energy: -37.341 tors. eta vs tors. theta energy: -72.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -808.522980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.522980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.522980 (E_RNA) where: Base-Base interactions energy: -545.626 where: short stacking energy: -240.633 Base-Backbone interact. energy: -0.599 local terms energy: -262.297803 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -49.992 flat angles C4'-P-C4' energy: -60.046 flat angles P-C4'-P energy: -40.663 tors. eta vs tors. theta energy: -68.382 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: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -719.126582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.126582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.126582 (E_RNA) where: Base-Base interactions energy: -491.455 where: short stacking energy: -211.441 Base-Backbone interact. energy: 0.092 local terms energy: -227.764332 where: bonds (distance) C4'-P energy: -33.724 bonds (distance) P-C4' energy: -52.252 flat angles C4'-P-C4' energy: -44.581 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -63.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -663.678490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.678490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.678490 (E_RNA) where: Base-Base interactions energy: -457.514 where: short stacking energy: -205.080 Base-Backbone interact. energy: 0.725 local terms energy: -206.890157 where: bonds (distance) C4'-P energy: -44.397 bonds (distance) P-C4' energy: -35.381 flat angles C4'-P-C4' energy: -52.325 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -50.327 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: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -586.815828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.815828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.815828 (E_RNA) where: Base-Base interactions energy: -380.920 where: short stacking energy: -181.674 Base-Backbone interact. energy: -0.859 local terms energy: -205.037199 where: bonds (distance) C4'-P energy: -37.518 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -50.194 flat angles P-C4'-P energy: -33.486 tors. eta vs tors. theta energy: -37.650 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: 475 Temperature: 1.300000 Total energy: -537.125886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.125886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.125886 (E_RNA) where: Base-Base interactions energy: -363.434 where: short stacking energy: -138.887 Base-Backbone interact. energy: 0.402 local terms energy: -174.094219 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -47.724 flat angles C4'-P-C4' energy: -47.278 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -18.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -219.638173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.638173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.638173 (E_RNA) where: Base-Base interactions energy: -90.544 where: short stacking energy: -75.001 Base-Backbone interact. energy: -1.038 local terms energy: -128.056191 where: bonds (distance) C4'-P energy: -44.307 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -10.862 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: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -922.872091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.872091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.872091 (E_RNA) where: Base-Base interactions energy: -646.151 where: short stacking energy: -274.269 Base-Backbone interact. energy: -0.632 local terms energy: -276.089031 where: bonds (distance) C4'-P energy: -53.325 bonds (distance) P-C4' energy: -54.040 flat angles C4'-P-C4' energy: -58.708 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -77.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -878.704826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.704826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.704826 (E_RNA) where: Base-Base interactions energy: -598.962 where: short stacking energy: -267.991 Base-Backbone interact. energy: -1.015 local terms energy: -278.727879 where: bonds (distance) C4'-P energy: -55.419 bonds (distance) P-C4' energy: -50.028 flat angles C4'-P-C4' energy: -49.882 flat angles P-C4'-P energy: -39.800 tors. eta vs tors. theta energy: -83.599 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: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -836.157956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.157956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.157956 (E_RNA) where: Base-Base interactions energy: -581.081 where: short stacking energy: -241.965 Base-Backbone interact. energy: -1.521 local terms energy: -253.555953 where: bonds (distance) C4'-P energy: -46.600 bonds (distance) P-C4' energy: -49.890 flat angles C4'-P-C4' energy: -53.672 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -70.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -802.992253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.992253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.992253 (E_RNA) where: Base-Base interactions energy: -555.960 where: short stacking energy: -247.439 Base-Backbone interact. energy: -0.293 local terms energy: -246.738650 where: bonds (distance) C4'-P energy: -46.402 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -58.507 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -67.103 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: 476 Temperature: 1.100000 Total energy: -797.506656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.506656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.506656 (E_RNA) where: Base-Base interactions energy: -545.157 where: short stacking energy: -228.690 Base-Backbone interact. energy: 0.071 local terms energy: -252.421216 where: bonds (distance) C4'-P energy: -50.363 bonds (distance) P-C4' energy: -43.889 flat angles C4'-P-C4' energy: -56.762 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -70.759 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: 6, replica: 4 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -695.757761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.757761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.757761 (E_RNA) where: Base-Base interactions energy: -478.563 where: short stacking energy: -194.005 Base-Backbone interact. energy: -0.028 local terms energy: -217.166334 where: bonds (distance) C4'-P energy: -49.221 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -47.679 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -47.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -673.278800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.278800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.278800 (E_RNA) where: Base-Base interactions energy: -459.827 where: short stacking energy: -194.358 Base-Backbone interact. energy: 1.203 local terms energy: -214.654833 where: bonds (distance) C4'-P energy: -47.854 bonds (distance) P-C4' energy: -48.981 flat angles C4'-P-C4' energy: -49.936 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -40.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -606.835669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.835669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.835669 (E_RNA) where: Base-Base interactions energy: -401.891 where: short stacking energy: -190.655 Base-Backbone interact. energy: -0.208 local terms energy: -204.736089 where: bonds (distance) C4'-P energy: -45.341 bonds (distance) P-C4' energy: -34.499 flat angles C4'-P-C4' energy: -50.311 flat angles P-C4'-P energy: -26.124 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: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -536.027354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.027354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.027354 (E_RNA) where: Base-Base interactions energy: -361.223 where: short stacking energy: -157.614 Base-Backbone interact. energy: 0.436 local terms energy: -175.240167 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -25.695 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: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -252.094391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.094391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.094391 (E_RNA) where: Base-Base interactions energy: -89.556 where: short stacking energy: -78.707 Base-Backbone interact. energy: -0.887 local terms energy: -161.651460 where: bonds (distance) C4'-P energy: -43.622 bonds (distance) P-C4' energy: -46.106 flat angles C4'-P-C4' energy: -43.665 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -1.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -927.575561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.575561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.575561 (E_RNA) where: Base-Base interactions energy: -648.404 where: short stacking energy: -274.436 Base-Backbone interact. energy: -0.432 local terms energy: -278.739196 where: bonds (distance) C4'-P energy: -46.485 bonds (distance) P-C4' energy: -57.554 flat angles C4'-P-C4' energy: -51.049 flat angles P-C4'-P energy: -39.509 tors. eta vs tors. theta energy: -84.142 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: 2 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -886.238128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.238128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.238128 (E_RNA) where: Base-Base interactions energy: -611.375 where: short stacking energy: -262.171 Base-Backbone interact. energy: -1.329 local terms energy: -273.533226 where: bonds (distance) C4'-P energy: -44.422 bonds (distance) P-C4' energy: -51.044 flat angles C4'-P-C4' energy: -56.448 flat angles P-C4'-P energy: -43.143 tors. eta vs tors. theta energy: -78.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -841.672698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.672698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.672698 (E_RNA) where: Base-Base interactions energy: -583.700 where: short stacking energy: -259.048 Base-Backbone interact. energy: -2.670 local terms energy: -255.303131 where: bonds (distance) C4'-P energy: -53.667 bonds (distance) P-C4' energy: -44.114 flat angles C4'-P-C4' energy: -57.204 flat angles P-C4'-P energy: -29.760 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: 9 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -792.542000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.542000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.542000 (E_RNA) where: Base-Base interactions energy: -537.608 where: short stacking energy: -218.958 Base-Backbone interact. energy: -2.155 local terms energy: -252.778556 where: bonds (distance) C4'-P energy: -53.078 bonds (distance) P-C4' energy: -52.515 flat angles C4'-P-C4' energy: -51.928 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -64.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -780.684613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.684613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.684613 (E_RNA) where: Base-Base interactions energy: -550.011 where: short stacking energy: -235.337 Base-Backbone interact. energy: -1.216 local terms energy: -229.457552 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -53.313 flat angles C4'-P-C4' energy: -43.754 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -63.759 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: 6, replica: 8 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -714.365731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.365731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.365731 (E_RNA) where: Base-Base interactions energy: -477.687 where: short stacking energy: -218.602 Base-Backbone interact. energy: -1.692 local terms energy: -234.986782 where: bonds (distance) C4'-P energy: -49.424 bonds (distance) P-C4' energy: -43.249 flat angles C4'-P-C4' energy: -50.984 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -63.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -698.867554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.867554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.867554 (E_RNA) where: Base-Base interactions energy: -477.735 where: short stacking energy: -199.579 Base-Backbone interact. energy: -0.761 local terms energy: -220.371149 where: bonds (distance) C4'-P energy: -42.014 bonds (distance) P-C4' energy: -44.603 flat angles C4'-P-C4' energy: -45.847 flat angles P-C4'-P energy: -32.645 tors. eta vs tors. theta energy: -55.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -630.690680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.690680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.690680 (E_RNA) where: Base-Base interactions energy: -436.912 where: short stacking energy: -194.427 Base-Backbone interact. energy: -0.962 local terms energy: -192.816495 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -39.138 flat angles P-C4'-P energy: -35.939 tors. eta vs tors. theta energy: -54.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -549.405447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.405447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.405447 (E_RNA) where: Base-Base interactions energy: -365.215 where: short stacking energy: -155.068 Base-Backbone interact. energy: 1.657 local terms energy: -185.847669 where: bonds (distance) C4'-P energy: -33.515 bonds (distance) P-C4' energy: -46.581 flat angles C4'-P-C4' energy: -45.031 flat angles P-C4'-P energy: -34.820 tors. eta vs tors. theta energy: -25.901 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: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -250.184513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.184513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.184513 (E_RNA) where: Base-Base interactions energy: -97.701 where: short stacking energy: -64.864 Base-Backbone interact. energy: 1.667 local terms energy: -154.150434 where: bonds (distance) C4'-P energy: -46.316 bonds (distance) P-C4' energy: -53.908 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: 9.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -915.376700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.376700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.376700 (E_RNA) where: Base-Base interactions energy: -635.949 where: short stacking energy: -277.833 Base-Backbone interact. energy: -0.186 local terms energy: -279.242559 where: bonds (distance) C4'-P energy: -57.331 bonds (distance) P-C4' energy: -48.339 flat angles C4'-P-C4' energy: -51.934 flat angles P-C4'-P energy: -38.961 tors. eta vs tors. theta energy: -82.678 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: 2, replica: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -889.499400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.499400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.499400 (E_RNA) where: Base-Base interactions energy: -615.838 where: short stacking energy: -249.097 Base-Backbone interact. energy: -1.261 local terms energy: -272.400308 where: bonds (distance) C4'-P energy: -51.259 bonds (distance) P-C4' energy: -51.252 flat angles C4'-P-C4' energy: -57.765 flat angles P-C4'-P energy: -39.169 tors. eta vs tors. theta energy: -72.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -848.426140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.426140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.426140 (E_RNA) where: Base-Base interactions energy: -571.981 where: short stacking energy: -264.489 Base-Backbone interact. energy: -1.466 local terms energy: -274.978833 where: bonds (distance) C4'-P energy: -48.672 bonds (distance) P-C4' energy: -50.406 flat angles C4'-P-C4' energy: -59.461 flat angles P-C4'-P energy: -38.740 tors. eta vs tors. theta energy: -77.700 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: 9 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -795.527683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.527683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.527683 (E_RNA) where: Base-Base interactions energy: -548.104 where: short stacking energy: -228.322 Base-Backbone interact. energy: -1.382 local terms energy: -246.041116 where: bonds (distance) C4'-P energy: -56.971 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -56.937 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -59.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -815.098098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.098098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.098098 (E_RNA) where: Base-Base interactions energy: -549.119 where: short stacking energy: -250.764 Base-Backbone interact. energy: -1.668 local terms energy: -264.310882 where: bonds (distance) C4'-P energy: -44.039 bonds (distance) P-C4' energy: -46.792 flat angles C4'-P-C4' energy: -55.989 flat angles P-C4'-P energy: -45.563 tors. eta vs tors. theta energy: -71.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -728.095785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.095785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.095785 (E_RNA) where: Base-Base interactions energy: -494.805 where: short stacking energy: -225.752 Base-Backbone interact. energy: -1.087 local terms energy: -232.202946 where: bonds (distance) C4'-P energy: -47.998 bonds (distance) P-C4' energy: -45.635 flat angles C4'-P-C4' energy: -49.637 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -57.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -666.961005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.961005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.961005 (E_RNA) where: Base-Base interactions energy: -459.663 where: short stacking energy: -199.705 Base-Backbone interact. energy: -1.739 local terms energy: -205.559797 where: bonds (distance) C4'-P energy: -37.946 bonds (distance) P-C4' energy: -36.634 flat angles C4'-P-C4' energy: -44.489 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -54.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -642.268758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.268758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.268758 (E_RNA) where: Base-Base interactions energy: -415.254 where: short stacking energy: -181.262 Base-Backbone interact. energy: -0.173 local terms energy: -226.841965 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -50.990 flat angles C4'-P-C4' energy: -51.447 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -536.118297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.118297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.118297 (E_RNA) where: Base-Base interactions energy: -349.883 where: short stacking energy: -148.909 Base-Backbone interact. energy: 1.734 local terms energy: -187.970135 where: bonds (distance) C4'-P energy: -36.658 bonds (distance) P-C4' energy: -47.940 flat angles C4'-P-C4' energy: -55.681 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -23.972 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: 7 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -238.364900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.364900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.364900 (E_RNA) where: Base-Base interactions energy: -95.554 where: short stacking energy: -67.672 Base-Backbone interact. energy: -0.367 local terms energy: -142.443846 where: bonds (distance) C4'-P energy: -46.980 bonds (distance) P-C4' energy: -38.363 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: 6.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -935.992703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.992703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.992703 (E_RNA) where: Base-Base interactions energy: -642.240 where: short stacking energy: -297.294 Base-Backbone interact. energy: -1.418 local terms energy: -292.333976 where: bonds (distance) C4'-P energy: -45.835 bonds (distance) P-C4' energy: -46.719 flat angles C4'-P-C4' energy: -60.267 flat angles P-C4'-P energy: -47.174 tors. eta vs tors. theta energy: -92.338 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: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -882.415764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.415764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.415764 (E_RNA) where: Base-Base interactions energy: -605.819 where: short stacking energy: -250.950 Base-Backbone interact. energy: -1.926 local terms energy: -274.670704 where: bonds (distance) C4'-P energy: -56.163 bonds (distance) P-C4' energy: -51.467 flat angles C4'-P-C4' energy: -52.494 flat angles P-C4'-P energy: -42.233 tors. eta vs tors. theta energy: -72.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -856.012582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.012582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.012582 (E_RNA) where: Base-Base interactions energy: -596.909 where: short stacking energy: -257.706 Base-Backbone interact. energy: -1.307 local terms energy: -257.796736 where: bonds (distance) C4'-P energy: -47.956 bonds (distance) P-C4' energy: -53.181 flat angles C4'-P-C4' energy: -52.752 flat angles P-C4'-P energy: -33.810 tors. eta vs tors. theta energy: -70.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -803.188956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.188956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.188956 (E_RNA) where: Base-Base interactions energy: -553.980 where: short stacking energy: -244.985 Base-Backbone interact. energy: -2.066 local terms energy: -247.142822 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -48.754 flat angles P-C4'-P energy: -38.359 tors. eta vs tors. theta energy: -74.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -774.190570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.190570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.190570 (E_RNA) where: Base-Base interactions energy: -536.815 where: short stacking energy: -230.878 Base-Backbone interact. energy: -0.098 local terms energy: -237.277405 where: bonds (distance) C4'-P energy: -47.875 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -54.412 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -58.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -689.172439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.172439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.172439 (E_RNA) where: Base-Base interactions energy: -462.230 where: short stacking energy: -212.152 Base-Backbone interact. energy: -0.538 local terms energy: -226.404850 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -47.893 flat angles C4'-P-C4' energy: -52.986 flat angles P-C4'-P energy: -35.657 tors. eta vs tors. theta energy: -44.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -657.201417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.201417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.201417 (E_RNA) where: Base-Base interactions energy: -434.872 where: short stacking energy: -182.545 Base-Backbone interact. energy: -2.176 local terms energy: -220.153915 where: bonds (distance) C4'-P energy: -44.520 bonds (distance) P-C4' energy: -45.397 flat angles C4'-P-C4' energy: -46.244 flat angles P-C4'-P energy: -34.680 tors. eta vs tors. theta energy: -49.313 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: 10 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -643.705460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.705460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.705460 (E_RNA) where: Base-Base interactions energy: -426.350 where: short stacking energy: -190.631 Base-Backbone interact. energy: -1.294 local terms energy: -216.061412 where: bonds (distance) C4'-P energy: -43.061 bonds (distance) P-C4' energy: -53.105 flat angles C4'-P-C4' energy: -46.834 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -45.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -493.301236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.301236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.301236 (E_RNA) where: Base-Base interactions energy: -319.504 where: short stacking energy: -135.932 Base-Backbone interact. energy: -0.701 local terms energy: -173.095796 where: bonds (distance) C4'-P energy: -35.174 bonds (distance) P-C4' energy: -47.600 flat angles C4'-P-C4' energy: -42.719 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -21.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -245.584353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.584353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.584353 (E_RNA) where: Base-Base interactions energy: -80.787 where: short stacking energy: -69.438 Base-Backbone interact. energy: 0.201 local terms energy: -164.998388 where: bonds (distance) C4'-P energy: -45.820 bonds (distance) P-C4' energy: -42.573 flat angles C4'-P-C4' energy: -46.749 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -4.518 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: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -924.232052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.232052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.232052 (E_RNA) where: Base-Base interactions energy: -635.703 where: short stacking energy: -264.391 Base-Backbone interact. energy: -0.348 local terms energy: -288.180623 where: bonds (distance) C4'-P energy: -53.284 bonds (distance) P-C4' energy: -57.197 flat angles C4'-P-C4' energy: -50.695 flat angles P-C4'-P energy: -42.152 tors. eta vs tors. theta energy: -84.852 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: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -884.739963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.739963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.739963 (E_RNA) where: Base-Base interactions energy: -611.772 where: short stacking energy: -262.366 Base-Backbone interact. energy: -1.168 local terms energy: -271.799955 where: bonds (distance) C4'-P energy: -44.303 bonds (distance) P-C4' energy: -52.426 flat angles C4'-P-C4' energy: -60.170 flat angles P-C4'-P energy: -39.213 tors. eta vs tors. theta energy: -75.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -840.635423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.635423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.635423 (E_RNA) where: Base-Base interactions energy: -577.250 where: short stacking energy: -242.806 Base-Backbone interact. energy: -1.491 local terms energy: -261.894457 where: bonds (distance) C4'-P energy: -55.038 bonds (distance) P-C4' energy: -47.785 flat angles C4'-P-C4' energy: -53.721 flat angles P-C4'-P energy: -35.091 tors. eta vs tors. theta energy: -70.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -792.792166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.792166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.792166 (E_RNA) where: Base-Base interactions energy: -541.934 where: short stacking energy: -241.069 Base-Backbone interact. energy: 2.930 local terms energy: -253.788064 where: bonds (distance) C4'-P energy: -43.183 bonds (distance) P-C4' energy: -53.287 flat angles C4'-P-C4' energy: -55.647 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -66.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -802.297441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.297441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.297441 (E_RNA) where: Base-Base interactions energy: -565.043 where: short stacking energy: -239.300 Base-Backbone interact. energy: -1.811 local terms energy: -235.443881 where: bonds (distance) C4'-P energy: -39.000 bonds (distance) P-C4' energy: -52.886 flat angles C4'-P-C4' energy: -50.929 flat angles P-C4'-P energy: -30.517 tors. eta vs tors. theta energy: -62.112 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: 8 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -684.395414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.395414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.395414 (E_RNA) where: Base-Base interactions energy: -482.496 where: short stacking energy: -206.659 Base-Backbone interact. energy: -1.070 local terms energy: -200.830221 where: bonds (distance) C4'-P energy: -36.119 bonds (distance) P-C4' energy: -37.948 flat angles C4'-P-C4' energy: -43.780 flat angles P-C4'-P energy: -32.090 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -678.275129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.275129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.275129 (E_RNA) where: Base-Base interactions energy: -461.116 where: short stacking energy: -196.672 Base-Backbone interact. energy: -0.282 local terms energy: -216.877748 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -40.884 flat angles C4'-P-C4' energy: -43.488 flat angles P-C4'-P energy: -41.426 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -623.524354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.524354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.524354 (E_RNA) where: Base-Base interactions energy: -412.170 where: short stacking energy: -170.581 Base-Backbone interact. energy: -1.594 local terms energy: -209.760894 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -55.837 flat angles P-C4'-P energy: -29.299 tors. eta vs tors. theta energy: -39.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -552.321949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.321949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.321949 (E_RNA) where: Base-Base interactions energy: -353.194 where: short stacking energy: -157.122 Base-Backbone interact. energy: -1.904 local terms energy: -197.223311 where: bonds (distance) C4'-P energy: -44.805 bonds (distance) P-C4' energy: -41.698 flat angles C4'-P-C4' energy: -41.446 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -239.586994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.586994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.586994 (E_RNA) where: Base-Base interactions energy: -95.146 where: short stacking energy: -75.735 Base-Backbone interact. energy: 1.354 local terms energy: -145.794619 where: bonds (distance) C4'-P energy: -52.547 bonds (distance) P-C4' energy: -34.083 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: 2.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -906.666736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.666736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.666736 (E_RNA) where: Base-Base interactions energy: -617.887 where: short stacking energy: -273.109 Base-Backbone interact. energy: -0.344 local terms energy: -288.436309 where: bonds (distance) C4'-P energy: -48.963 bonds (distance) P-C4' energy: -62.031 flat angles C4'-P-C4' energy: -60.117 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -83.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -890.821829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.821829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.821829 (E_RNA) where: Base-Base interactions energy: -622.886 where: short stacking energy: -266.332 Base-Backbone interact. energy: -0.046 local terms energy: -267.889726 where: bonds (distance) C4'-P energy: -46.442 bonds (distance) P-C4' energy: -43.933 flat angles C4'-P-C4' energy: -55.230 flat angles P-C4'-P energy: -46.859 tors. eta vs tors. theta energy: -75.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -855.343786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.343786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.343786 (E_RNA) where: Base-Base interactions energy: -597.742 where: short stacking energy: -252.204 Base-Backbone interact. energy: -1.468 local terms energy: -256.134633 where: bonds (distance) C4'-P energy: -46.977 bonds (distance) P-C4' energy: -50.612 flat angles C4'-P-C4' energy: -49.679 flat angles P-C4'-P energy: -41.242 tors. eta vs tors. theta energy: -67.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -834.450560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.450560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.450560 (E_RNA) where: Base-Base interactions energy: -568.706 where: short stacking energy: -257.899 Base-Backbone interact. energy: -1.487 local terms energy: -264.256980 where: bonds (distance) C4'-P energy: -49.964 bonds (distance) P-C4' energy: -48.096 flat angles C4'-P-C4' energy: -53.728 flat angles P-C4'-P energy: -39.893 tors. eta vs tors. theta energy: -72.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -777.253605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.253605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.253605 (E_RNA) where: Base-Base interactions energy: -532.671 where: short stacking energy: -221.493 Base-Backbone interact. energy: -1.708 local terms energy: -242.874549 where: bonds (distance) C4'-P energy: -50.167 bonds (distance) P-C4' energy: -48.909 flat angles C4'-P-C4' energy: -54.292 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -60.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -689.207087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.207087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.207087 (E_RNA) where: Base-Base interactions energy: -468.811 where: short stacking energy: -204.620 Base-Backbone interact. energy: -1.439 local terms energy: -218.957350 where: bonds (distance) C4'-P energy: -46.396 bonds (distance) P-C4' energy: -40.991 flat angles C4'-P-C4' energy: -47.976 flat angles P-C4'-P energy: -37.045 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -635.655719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.655719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.655719 (E_RNA) where: Base-Base interactions energy: -422.812 where: short stacking energy: -184.667 Base-Backbone interact. energy: -1.438 local terms energy: -211.406239 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -51.352 flat angles C4'-P-C4' energy: -50.205 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -39.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -613.668100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.668100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.668100 (E_RNA) where: Base-Base interactions energy: -419.773 where: short stacking energy: -179.268 Base-Backbone interact. energy: -1.622 local terms energy: -192.272714 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -39.068 flat angles C4'-P-C4' energy: -46.928 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -37.197 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: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -527.377113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.377113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.377113 (E_RNA) where: Base-Base interactions energy: -346.285 where: short stacking energy: -155.354 Base-Backbone interact. energy: -0.985 local terms energy: -180.106830 where: bonds (distance) C4'-P energy: -41.159 bonds (distance) P-C4' energy: -43.671 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -34.211 tors. eta vs tors. theta energy: -29.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -223.815430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.815430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.815430 (E_RNA) where: Base-Base interactions energy: -91.027 where: short stacking energy: -67.795 Base-Backbone interact. energy: 2.292 local terms energy: -135.080888 where: bonds (distance) C4'-P energy: -37.391 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -36.408 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -9.261 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: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -906.869810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.869810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.869810 (E_RNA) where: Base-Base interactions energy: -628.874 where: short stacking energy: -280.206 Base-Backbone interact. energy: 0.113 local terms energy: -278.107970 where: bonds (distance) C4'-P energy: -52.559 bonds (distance) P-C4' energy: -45.507 flat angles C4'-P-C4' energy: -51.734 flat angles P-C4'-P energy: -43.395 tors. eta vs tors. theta energy: -84.913 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: 2, replica: 2 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -880.451041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.451041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.451041 (E_RNA) where: Base-Base interactions energy: -604.909 where: short stacking energy: -250.635 Base-Backbone interact. energy: -1.312 local terms energy: -274.229582 where: bonds (distance) C4'-P energy: -53.308 bonds (distance) P-C4' energy: -58.174 flat angles C4'-P-C4' energy: -52.169 flat angles P-C4'-P energy: -35.891 tors. eta vs tors. theta energy: -74.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -845.359784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.359784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.359784 (E_RNA) where: Base-Base interactions energy: -582.911 where: short stacking energy: -252.910 Base-Backbone interact. energy: -1.329 local terms energy: -261.120505 where: bonds (distance) C4'-P energy: -44.396 bonds (distance) P-C4' energy: -51.670 flat angles C4'-P-C4' energy: -55.065 flat angles P-C4'-P energy: -41.664 tors. eta vs tors. theta energy: -68.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -820.338617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.338617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.338617 (E_RNA) where: Base-Base interactions energy: -559.688 where: short stacking energy: -242.305 Base-Backbone interact. energy: 0.999 local terms energy: -261.649225 where: bonds (distance) C4'-P energy: -53.667 bonds (distance) P-C4' energy: -51.946 flat angles C4'-P-C4' energy: -52.340 flat angles P-C4'-P energy: -33.103 tors. eta vs tors. theta energy: -70.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -780.618628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.618628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.618628 (E_RNA) where: Base-Base interactions energy: -528.431 where: short stacking energy: -219.479 Base-Backbone interact. energy: -2.580 local terms energy: -249.607286 where: bonds (distance) C4'-P energy: -49.457 bonds (distance) P-C4' energy: -41.680 flat angles C4'-P-C4' energy: -55.000 flat angles P-C4'-P energy: -40.635 tors. eta vs tors. theta energy: -62.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -695.425242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.425242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.425242 (E_RNA) where: Base-Base interactions energy: -464.468 where: short stacking energy: -213.087 Base-Backbone interact. energy: -1.800 local terms energy: -229.157114 where: bonds (distance) C4'-P energy: -41.195 bonds (distance) P-C4' energy: -39.720 flat angles C4'-P-C4' energy: -52.935 flat angles P-C4'-P energy: -36.384 tors. eta vs tors. theta energy: -58.922 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: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -668.774907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.774907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.774907 (E_RNA) where: Base-Base interactions energy: -446.821 where: short stacking energy: -198.738 Base-Backbone interact. energy: -0.990 local terms energy: -220.963857 where: bonds (distance) C4'-P energy: -44.272 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -52.617 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -47.317 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: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -646.040993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.040993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.040993 (E_RNA) where: Base-Base interactions energy: -432.860 where: short stacking energy: -200.557 Base-Backbone interact. energy: -1.640 local terms energy: -211.540750 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -41.058 flat angles C4'-P-C4' energy: -45.939 flat angles P-C4'-P energy: -33.611 tors. eta vs tors. theta energy: -46.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -545.098294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.098294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.098294 (E_RNA) where: Base-Base interactions energy: -353.436 where: short stacking energy: -162.240 Base-Backbone interact. energy: -0.572 local terms energy: -191.090577 where: bonds (distance) C4'-P energy: -45.587 bonds (distance) P-C4' energy: -41.859 flat angles C4'-P-C4' energy: -41.512 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -257.515993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.515993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.515993 (E_RNA) where: Base-Base interactions energy: -108.000 where: short stacking energy: -61.543 Base-Backbone interact. energy: -0.747 local terms energy: -148.768968 where: bonds (distance) C4'-P energy: -42.322 bonds (distance) P-C4' energy: -43.507 flat angles C4'-P-C4' energy: -41.803 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: 7.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -919.114687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.114687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.114687 (E_RNA) where: Base-Base interactions energy: -633.789 where: short stacking energy: -289.541 Base-Backbone interact. energy: -0.093 local terms energy: -285.232338 where: bonds (distance) C4'-P energy: -47.400 bonds (distance) P-C4' energy: -50.084 flat angles C4'-P-C4' energy: -58.502 flat angles P-C4'-P energy: -41.576 tors. eta vs tors. theta energy: -87.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -883.933654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.933654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.933654 (E_RNA) where: Base-Base interactions energy: -614.020 where: short stacking energy: -254.961 Base-Backbone interact. energy: -0.347 local terms energy: -269.567155 where: bonds (distance) C4'-P energy: -50.032 bonds (distance) P-C4' energy: -57.635 flat angles C4'-P-C4' energy: -53.173 flat angles P-C4'-P energy: -35.950 tors. eta vs tors. theta energy: -72.778 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: 483 Temperature: 1.000000 Total energy: -877.127937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.127937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.127937 (E_RNA) where: Base-Base interactions energy: -617.378 where: short stacking energy: -274.733 Base-Backbone interact. energy: -1.171 local terms energy: -258.578997 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -50.062 flat angles C4'-P-C4' energy: -54.831 flat angles P-C4'-P energy: -40.686 tors. eta vs tors. theta energy: -74.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -824.753173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.753173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.753173 (E_RNA) where: Base-Base interactions energy: -563.839 where: short stacking energy: -241.660 Base-Backbone interact. energy: -1.526 local terms energy: -259.387639 where: bonds (distance) C4'-P energy: -50.060 bonds (distance) P-C4' energy: -50.270 flat angles C4'-P-C4' energy: -52.427 flat angles P-C4'-P energy: -36.583 tors. eta vs tors. theta energy: -70.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -802.748991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.748991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.748991 (E_RNA) where: Base-Base interactions energy: -552.993 where: short stacking energy: -244.157 Base-Backbone interact. energy: -1.089 local terms energy: -248.666472 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -50.557 flat angles C4'-P-C4' energy: -49.358 flat angles P-C4'-P energy: -38.200 tors. eta vs tors. theta energy: -71.929 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: 4 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -688.467571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.467571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.467571 (E_RNA) where: Base-Base interactions energy: -457.210 where: short stacking energy: -208.470 Base-Backbone interact. energy: 4.261 local terms energy: -235.518425 where: bonds (distance) C4'-P energy: -43.140 bonds (distance) P-C4' energy: -49.743 flat angles C4'-P-C4' energy: -49.294 flat angles P-C4'-P energy: -37.594 tors. eta vs tors. theta energy: -55.748 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: 8 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -656.839035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.839035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.839035 (E_RNA) where: Base-Base interactions energy: -437.523 where: short stacking energy: -184.536 Base-Backbone interact. energy: -1.383 local terms energy: -217.933226 where: bonds (distance) C4'-P energy: -44.115 bonds (distance) P-C4' energy: -58.661 flat angles C4'-P-C4' energy: -43.551 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -47.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -590.924882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.924882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.924882 (E_RNA) where: Base-Base interactions energy: -373.491 where: short stacking energy: -171.294 Base-Backbone interact. energy: -0.393 local terms energy: -217.040517 where: bonds (distance) C4'-P energy: -45.740 bonds (distance) P-C4' energy: -49.389 flat angles C4'-P-C4' energy: -45.805 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -519.774056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.774056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.774056 (E_RNA) where: Base-Base interactions energy: -355.817 where: short stacking energy: -143.828 Base-Backbone interact. energy: 2.085 local terms energy: -166.042151 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -42.628 flat angles C4'-P-C4' energy: -36.896 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -23.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -239.157226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.157226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.157226 (E_RNA) where: Base-Base interactions energy: -97.870 where: short stacking energy: -78.939 Base-Backbone interact. energy: -0.998 local terms energy: -140.288954 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -51.430 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: 6.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -922.519081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.519081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.519081 (E_RNA) where: Base-Base interactions energy: -635.524 where: short stacking energy: -297.732 Base-Backbone interact. energy: -1.374 local terms energy: -285.621173 where: bonds (distance) C4'-P energy: -55.373 bonds (distance) P-C4' energy: -47.199 flat angles C4'-P-C4' energy: -55.114 flat angles P-C4'-P energy: -42.283 tors. eta vs tors. theta energy: -85.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -873.389960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.389960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.389960 (E_RNA) where: Base-Base interactions energy: -610.529 where: short stacking energy: -258.551 Base-Backbone interact. energy: -1.837 local terms energy: -261.023701 where: bonds (distance) C4'-P energy: -47.709 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -54.828 flat angles P-C4'-P energy: -37.773 tors. eta vs tors. theta energy: -78.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -837.071727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.071727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.071727 (E_RNA) where: Base-Base interactions energy: -580.568 where: short stacking energy: -242.829 Base-Backbone interact. energy: 1.912 local terms energy: -258.415825 where: bonds (distance) C4'-P energy: -52.026 bonds (distance) P-C4' energy: -48.366 flat angles C4'-P-C4' energy: -55.160 flat angles P-C4'-P energy: -37.549 tors. eta vs tors. theta energy: -65.314 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: 1 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -813.365837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.365837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.365837 (E_RNA) where: Base-Base interactions energy: -544.551 where: short stacking energy: -239.191 Base-Backbone interact. energy: -1.987 local terms energy: -266.827958 where: bonds (distance) C4'-P energy: -47.951 bonds (distance) P-C4' energy: -52.733 flat angles C4'-P-C4' energy: -57.820 flat angles P-C4'-P energy: -38.084 tors. eta vs tors. theta energy: -70.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -769.845560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.845560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.845560 (E_RNA) where: Base-Base interactions energy: -528.101 where: short stacking energy: -221.858 Base-Backbone interact. energy: 4.319 local terms energy: -246.063539 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -50.010 flat angles C4'-P-C4' energy: -54.171 flat angles P-C4'-P energy: -38.329 tors. eta vs tors. theta energy: -61.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -697.996144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.996144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.996144 (E_RNA) where: Base-Base interactions energy: -463.200 where: short stacking energy: -191.150 Base-Backbone interact. energy: -1.054 local terms energy: -233.742214 where: bonds (distance) C4'-P energy: -47.341 bonds (distance) P-C4' energy: -52.238 flat angles C4'-P-C4' energy: -51.784 flat angles P-C4'-P energy: -31.371 tors. eta vs tors. theta energy: -51.008 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: 484 Temperature: 1.200000 Total energy: -666.682702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.682702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.682702 (E_RNA) where: Base-Base interactions energy: -452.580 where: short stacking energy: -196.189 Base-Backbone interact. energy: -0.501 local terms energy: -213.600927 where: bonds (distance) C4'-P energy: -44.890 bonds (distance) P-C4' energy: -44.021 flat angles C4'-P-C4' energy: -50.018 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -50.360 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: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -612.450002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.450002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.450002 (E_RNA) where: Base-Base interactions energy: -401.371 where: short stacking energy: -191.482 Base-Backbone interact. energy: -0.318 local terms energy: -210.760418 where: bonds (distance) C4'-P energy: -40.186 bonds (distance) P-C4' energy: -48.631 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -51.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -543.490714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.490714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.490714 (E_RNA) where: Base-Base interactions energy: -357.605 where: short stacking energy: -150.990 Base-Backbone interact. energy: -2.474 local terms energy: -183.411836 where: bonds (distance) C4'-P energy: -42.340 bonds (distance) P-C4' energy: -45.058 flat angles C4'-P-C4' energy: -40.016 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -28.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -234.955295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.955295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.955295 (E_RNA) where: Base-Base interactions energy: -80.426 where: short stacking energy: -76.363 Base-Backbone interact. energy: -1.575 local terms energy: -152.954081 where: bonds (distance) C4'-P energy: -43.866 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -41.492 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -4.911 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: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -906.105094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.105094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.105094 (E_RNA) where: Base-Base interactions energy: -629.965 where: short stacking energy: -285.753 Base-Backbone interact. energy: -0.393 local terms energy: -275.746731 where: bonds (distance) C4'-P energy: -44.719 bonds (distance) P-C4' energy: -52.944 flat angles C4'-P-C4' energy: -57.578 flat angles P-C4'-P energy: -34.552 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: 6 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -855.758895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.758895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.758895 (E_RNA) where: Base-Base interactions energy: -581.068 where: short stacking energy: -269.910 Base-Backbone interact. energy: -2.352 local terms energy: -272.338851 where: bonds (distance) C4'-P energy: -54.540 bonds (distance) P-C4' energy: -52.717 flat angles C4'-P-C4' energy: -56.673 flat angles P-C4'-P energy: -34.856 tors. eta vs tors. theta energy: -73.553 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: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -846.332080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.332080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.332080 (E_RNA) where: Base-Base interactions energy: -585.324 where: short stacking energy: -254.682 Base-Backbone interact. energy: 0.897 local terms energy: -261.905819 where: bonds (distance) C4'-P energy: -40.885 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -59.124 flat angles P-C4'-P energy: -40.269 tors. eta vs tors. theta energy: -76.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -832.327111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.327111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.327111 (E_RNA) where: Base-Base interactions energy: -574.613 where: short stacking energy: -238.866 Base-Backbone interact. energy: -1.674 local terms energy: -256.039307 where: bonds (distance) C4'-P energy: -49.610 bonds (distance) P-C4' energy: -43.505 flat angles C4'-P-C4' energy: -55.021 flat angles P-C4'-P energy: -36.121 tors. eta vs tors. theta energy: -71.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -778.724242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.724242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.724242 (E_RNA) where: Base-Base interactions energy: -544.860 where: short stacking energy: -232.073 Base-Backbone interact. energy: -0.727 local terms energy: -233.137228 where: bonds (distance) C4'-P energy: -39.729 bonds (distance) P-C4' energy: -51.552 flat angles C4'-P-C4' energy: -46.867 flat angles P-C4'-P energy: -29.247 tors. eta vs tors. theta energy: -65.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -705.533408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.533408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.533408 (E_RNA) where: Base-Base interactions energy: -491.678 where: short stacking energy: -208.765 Base-Backbone interact. energy: -2.185 local terms energy: -211.670448 where: bonds (distance) C4'-P energy: -37.032 bonds (distance) P-C4' energy: -39.051 flat angles C4'-P-C4' energy: -51.482 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -53.649 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: 8 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -683.816338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.816338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.816338 (E_RNA) where: Base-Base interactions energy: -465.764 where: short stacking energy: -207.300 Base-Backbone interact. energy: 0.234 local terms energy: -218.287012 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -49.187 flat angles C4'-P-C4' energy: -49.480 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -57.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -604.549177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.549177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.549177 (E_RNA) where: Base-Base interactions energy: -391.506 where: short stacking energy: -183.213 Base-Backbone interact. energy: -0.450 local terms energy: -212.593238 where: bonds (distance) C4'-P energy: -43.971 bonds (distance) P-C4' energy: -43.121 flat angles C4'-P-C4' energy: -49.091 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -43.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -533.972966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.972966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.972966 (E_RNA) where: Base-Base interactions energy: -338.701 where: short stacking energy: -155.329 Base-Backbone interact. energy: -1.688 local terms energy: -193.583740 where: bonds (distance) C4'-P energy: -38.561 bonds (distance) P-C4' energy: -48.802 flat angles C4'-P-C4' energy: -40.700 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -34.631 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: 7 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -246.471219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.471219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.471219 (E_RNA) where: Base-Base interactions energy: -87.058 where: short stacking energy: -72.673 Base-Backbone interact. energy: 2.646 local terms energy: -162.058983 where: bonds (distance) C4'-P energy: -52.191 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -3.480 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: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -936.581120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.581120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.581120 (E_RNA) where: Base-Base interactions energy: -639.177 where: short stacking energy: -293.007 Base-Backbone interact. energy: -0.356 local terms energy: -297.047987 where: bonds (distance) C4'-P energy: -55.432 bonds (distance) P-C4' energy: -53.921 flat angles C4'-P-C4' energy: -53.288 flat angles P-C4'-P energy: -42.635 tors. eta vs tors. theta energy: -91.772 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: 2, replica: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -842.044585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.044585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.044585 (E_RNA) where: Base-Base interactions energy: -564.812 where: short stacking energy: -240.904 Base-Backbone interact. energy: -0.217 local terms energy: -277.014827 where: bonds (distance) C4'-P energy: -55.852 bonds (distance) P-C4' energy: -57.894 flat angles C4'-P-C4' energy: -57.645 flat angles P-C4'-P energy: -40.809 tors. eta vs tors. theta energy: -64.814 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: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -870.194552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.194552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.194552 (E_RNA) where: Base-Base interactions energy: -619.466 where: short stacking energy: -262.067 Base-Backbone interact. energy: -0.832 local terms energy: -249.896876 where: bonds (distance) C4'-P energy: -51.576 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -51.179 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -70.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -814.572438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.572438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.572438 (E_RNA) where: Base-Base interactions energy: -575.506 where: short stacking energy: -232.324 Base-Backbone interact. energy: -0.098 local terms energy: -238.969146 where: bonds (distance) C4'-P energy: -46.017 bonds (distance) P-C4' energy: -41.258 flat angles C4'-P-C4' energy: -54.988 flat angles P-C4'-P energy: -33.616 tors. eta vs tors. theta energy: -63.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -806.293646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.293646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.293646 (E_RNA) where: Base-Base interactions energy: -557.471 where: short stacking energy: -250.975 Base-Backbone interact. energy: -1.894 local terms energy: -246.928055 where: bonds (distance) C4'-P energy: -39.630 bonds (distance) P-C4' energy: -40.079 flat angles C4'-P-C4' energy: -56.022 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -79.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -691.048666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.048666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.048666 (E_RNA) where: Base-Base interactions energy: -488.375 where: short stacking energy: -212.507 Base-Backbone interact. energy: 1.734 local terms energy: -204.407694 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -45.807 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -51.165 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: 10 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -630.812570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.812570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.812570 (E_RNA) where: Base-Base interactions energy: -420.033 where: short stacking energy: -196.215 Base-Backbone interact. energy: -0.738 local terms energy: -210.040942 where: bonds (distance) C4'-P energy: -46.681 bonds (distance) P-C4' energy: -36.193 flat angles C4'-P-C4' energy: -52.150 flat angles P-C4'-P energy: -32.255 tors. eta vs tors. theta energy: -42.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -614.395649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.395649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.395649 (E_RNA) where: Base-Base interactions energy: -413.394 where: short stacking energy: -184.778 Base-Backbone interact. energy: -2.636 local terms energy: -198.365986 where: bonds (distance) C4'-P energy: -38.887 bonds (distance) P-C4' energy: -50.000 flat angles C4'-P-C4' energy: -37.847 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -43.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -491.669630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.669630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.669630 (E_RNA) where: Base-Base interactions energy: -332.268 where: short stacking energy: -142.789 Base-Backbone interact. energy: 0.495 local terms energy: -159.896859 where: bonds (distance) C4'-P energy: -36.055 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -40.645 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -19.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -231.555864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.555864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.555864 (E_RNA) where: Base-Base interactions energy: -69.042 where: short stacking energy: -55.410 Base-Backbone interact. energy: 0.197 local terms energy: -162.711222 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -47.684 flat angles C4'-P-C4' energy: -43.147 flat angles P-C4'-P energy: -35.379 tors. eta vs tors. theta energy: 4.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -934.027962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.027962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.027962 (E_RNA) where: Base-Base interactions energy: -635.141 where: short stacking energy: -287.832 Base-Backbone interact. energy: -0.942 local terms energy: -297.945299 where: bonds (distance) C4'-P energy: -49.048 bonds (distance) P-C4' energy: -51.033 flat angles C4'-P-C4' energy: -62.384 flat angles P-C4'-P energy: -43.411 tors. eta vs tors. theta energy: -92.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -889.845605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.845605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.845605 (E_RNA) where: Base-Base interactions energy: -620.594 where: short stacking energy: -257.545 Base-Backbone interact. energy: -1.114 local terms energy: -268.137525 where: bonds (distance) C4'-P energy: -48.602 bonds (distance) P-C4' energy: -49.305 flat angles C4'-P-C4' energy: -52.356 flat angles P-C4'-P energy: -41.865 tors. eta vs tors. theta energy: -76.010 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: 6 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -844.376172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.376172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.376172 (E_RNA) where: Base-Base interactions energy: -578.095 where: short stacking energy: -234.816 Base-Backbone interact. energy: -1.580 local terms energy: -264.701870 where: bonds (distance) C4'-P energy: -51.673 bonds (distance) P-C4' energy: -50.990 flat angles C4'-P-C4' energy: -58.155 flat angles P-C4'-P energy: -35.478 tors. eta vs tors. theta energy: -68.406 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: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -825.123128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.123128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.123128 (E_RNA) where: Base-Base interactions energy: -561.163 where: short stacking energy: -222.818 Base-Backbone interact. energy: -1.962 local terms energy: -261.998411 where: bonds (distance) C4'-P energy: -47.118 bonds (distance) P-C4' energy: -52.447 flat angles C4'-P-C4' energy: -61.859 flat angles P-C4'-P energy: -33.037 tors. eta vs tors. theta energy: -67.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -790.323912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.323912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.323912 (E_RNA) where: Base-Base interactions energy: -542.547 where: short stacking energy: -230.973 Base-Backbone interact. energy: -1.761 local terms energy: -246.015701 where: bonds (distance) C4'-P energy: -46.096 bonds (distance) P-C4' energy: -52.900 flat angles C4'-P-C4' energy: -51.773 flat angles P-C4'-P energy: -29.595 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: 6, replica: 4 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -684.351990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.351990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.351990 (E_RNA) where: Base-Base interactions energy: -462.473 where: short stacking energy: -198.574 Base-Backbone interact. energy: -3.100 local terms energy: -218.779019 where: bonds (distance) C4'-P energy: -44.073 bonds (distance) P-C4' energy: -42.172 flat angles C4'-P-C4' energy: -45.233 flat angles P-C4'-P energy: -31.538 tors. eta vs tors. theta energy: -55.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -645.348979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.348979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.348979 (E_RNA) where: Base-Base interactions energy: -410.617 where: short stacking energy: -180.185 Base-Backbone interact. energy: -0.537 local terms energy: -234.195134 where: bonds (distance) C4'-P energy: -53.145 bonds (distance) P-C4' energy: -48.299 flat angles C4'-P-C4' energy: -45.820 flat angles P-C4'-P energy: -38.520 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -626.931379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.931379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.931379 (E_RNA) where: Base-Base interactions energy: -404.131 where: short stacking energy: -176.506 Base-Backbone interact. energy: 0.916 local terms energy: -223.716316 where: bonds (distance) C4'-P energy: -41.627 bonds (distance) P-C4' energy: -50.012 flat angles C4'-P-C4' energy: -45.720 flat angles P-C4'-P energy: -35.504 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -527.792640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.792640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.792640 (E_RNA) where: Base-Base interactions energy: -338.049 where: short stacking energy: -135.137 Base-Backbone interact. energy: -4.139 local terms energy: -185.604774 where: bonds (distance) C4'-P energy: -54.095 bonds (distance) P-C4' energy: -36.623 flat angles C4'-P-C4' energy: -38.586 flat angles P-C4'-P energy: -32.409 tors. eta vs tors. theta energy: -23.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -219.332896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.332896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.332896 (E_RNA) where: Base-Base interactions energy: -103.424 where: short stacking energy: -57.942 Base-Backbone interact. energy: 1.730 local terms energy: -117.638812 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: 6.570 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: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -945.844677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.844677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.844677 (E_RNA) where: Base-Base interactions energy: -647.524 where: short stacking energy: -293.124 Base-Backbone interact. energy: -0.340 local terms energy: -297.980200 where: bonds (distance) C4'-P energy: -53.086 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -60.797 flat angles P-C4'-P energy: -48.303 tors. eta vs tors. theta energy: -92.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -880.059849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.059849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.059849 (E_RNA) where: Base-Base interactions energy: -608.535 where: short stacking energy: -258.370 Base-Backbone interact. energy: -0.872 local terms energy: -270.653146 where: bonds (distance) C4'-P energy: -46.514 bonds (distance) P-C4' energy: -50.427 flat angles C4'-P-C4' energy: -52.015 flat angles P-C4'-P energy: -42.421 tors. eta vs tors. theta energy: -79.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -839.783510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.783510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.783510 (E_RNA) where: Base-Base interactions energy: -607.480 where: short stacking energy: -246.137 Base-Backbone interact. energy: -0.853 local terms energy: -231.450357 where: bonds (distance) C4'-P energy: -46.958 bonds (distance) P-C4' energy: -42.798 flat angles C4'-P-C4' energy: -45.305 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -64.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -835.791890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.791890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.791890 (E_RNA) where: Base-Base interactions energy: -577.904 where: short stacking energy: -248.685 Base-Backbone interact. energy: -1.163 local terms energy: -256.725232 where: bonds (distance) C4'-P energy: -55.725 bonds (distance) P-C4' energy: -48.814 flat angles C4'-P-C4' energy: -54.663 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -66.008 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: 5, replica: 1 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -778.225210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.225210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.225210 (E_RNA) where: Base-Base interactions energy: -528.247 where: short stacking energy: -230.242 Base-Backbone interact. energy: -0.528 local terms energy: -249.449716 where: bonds (distance) C4'-P energy: -57.065 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -57.792 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -65.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -698.613747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.613747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.613747 (E_RNA) where: Base-Base interactions energy: -469.075 where: short stacking energy: -196.764 Base-Backbone interact. energy: -1.239 local terms energy: -228.300284 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -53.058 flat angles C4'-P-C4' energy: -51.657 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -57.015 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: 7, replica: 10 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -613.948567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.948567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.948567 (E_RNA) where: Base-Base interactions energy: -409.082 where: short stacking energy: -171.656 Base-Backbone interact. energy: -0.680 local terms energy: -204.186534 where: bonds (distance) C4'-P energy: -42.583 bonds (distance) P-C4' energy: -43.959 flat angles C4'-P-C4' energy: -55.739 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -623.866310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.866310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.866310 (E_RNA) where: Base-Base interactions energy: -430.655 where: short stacking energy: -191.008 Base-Backbone interact. energy: -1.576 local terms energy: -191.636067 where: bonds (distance) C4'-P energy: -42.720 bonds (distance) P-C4' energy: -36.193 flat angles C4'-P-C4' energy: -42.630 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -42.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -511.186780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.186780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.186780 (E_RNA) where: Base-Base interactions energy: -330.445 where: short stacking energy: -137.121 Base-Backbone interact. energy: -1.088 local terms energy: -179.653727 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -55.378 flat angles C4'-P-C4' energy: -39.654 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -23.941 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: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -209.318481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.318481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.318481 (E_RNA) where: Base-Base interactions energy: -84.823 where: short stacking energy: -82.701 Base-Backbone interact. energy: -0.926 local terms energy: -123.569566 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -42.763 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: 9.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -927.513120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.513120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.513120 (E_RNA) where: Base-Base interactions energy: -628.443 where: short stacking energy: -285.575 Base-Backbone interact. energy: -0.749 local terms energy: -298.321411 where: bonds (distance) C4'-P energy: -52.347 bonds (distance) P-C4' energy: -54.669 flat angles C4'-P-C4' energy: -57.836 flat angles P-C4'-P energy: -41.043 tors. eta vs tors. theta energy: -92.426 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: 6 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -869.800907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.800907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.800907 (E_RNA) where: Base-Base interactions energy: -600.477 where: short stacking energy: -271.909 Base-Backbone interact. energy: -1.458 local terms energy: -267.866136 where: bonds (distance) C4'-P energy: -49.098 bonds (distance) P-C4' energy: -54.891 flat angles C4'-P-C4' energy: -56.855 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -74.035 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: 2 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -862.112093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.112093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.112093 (E_RNA) where: Base-Base interactions energy: -587.609 where: short stacking energy: -262.054 Base-Backbone interact. energy: -0.635 local terms energy: -273.867699 where: bonds (distance) C4'-P energy: -47.446 bonds (distance) P-C4' energy: -45.367 flat angles C4'-P-C4' energy: -59.569 flat angles P-C4'-P energy: -41.445 tors. eta vs tors. theta energy: -80.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -833.213921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.213921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.213921 (E_RNA) where: Base-Base interactions energy: -589.237 where: short stacking energy: -242.541 Base-Backbone interact. energy: -1.337 local terms energy: -242.639854 where: bonds (distance) C4'-P energy: -49.661 bonds (distance) P-C4' energy: -43.310 flat angles C4'-P-C4' energy: -48.327 flat angles P-C4'-P energy: -37.542 tors. eta vs tors. theta energy: -63.800 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: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -774.063837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.063837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.063837 (E_RNA) where: Base-Base interactions energy: -533.594 where: short stacking energy: -215.882 Base-Backbone interact. energy: -0.617 local terms energy: -239.853297 where: bonds (distance) C4'-P energy: -49.111 bonds (distance) P-C4' energy: -45.055 flat angles C4'-P-C4' energy: -55.769 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -60.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -697.757124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.757124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.757124 (E_RNA) where: Base-Base interactions energy: -480.427 where: short stacking energy: -194.147 Base-Backbone interact. energy: -0.693 local terms energy: -216.637356 where: bonds (distance) C4'-P energy: -43.647 bonds (distance) P-C4' energy: -48.218 flat angles C4'-P-C4' energy: -44.606 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -606.390581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.390581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.390581 (E_RNA) where: Base-Base interactions energy: -394.209 where: short stacking energy: -181.826 Base-Backbone interact. energy: -1.300 local terms energy: -210.881648 where: bonds (distance) C4'-P energy: -40.413 bonds (distance) P-C4' energy: -46.304 flat angles C4'-P-C4' energy: -52.685 flat angles P-C4'-P energy: -29.110 tors. eta vs tors. theta energy: -42.370 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: 8, replica: 8 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -623.545764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.545764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.545764 (E_RNA) where: Base-Base interactions energy: -421.457 where: short stacking energy: -203.649 Base-Backbone interact. energy: 2.569 local terms energy: -204.658282 where: bonds (distance) C4'-P energy: -39.411 bonds (distance) P-C4' energy: -39.722 flat angles C4'-P-C4' energy: -49.270 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -550.870354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.870354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.870354 (E_RNA) where: Base-Base interactions energy: -372.227 where: short stacking energy: -153.218 Base-Backbone interact. energy: 1.440 local terms energy: -180.083863 where: bonds (distance) C4'-P energy: -42.389 bonds (distance) P-C4' energy: -45.540 flat angles C4'-P-C4' energy: -45.690 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -25.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -219.206220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.206220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.206220 (E_RNA) where: Base-Base interactions energy: -74.581 where: short stacking energy: -58.194 Base-Backbone interact. energy: -0.545 local terms energy: -144.080196 where: bonds (distance) C4'-P energy: -37.783 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -2.727 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: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -939.773687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.773687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.773687 (E_RNA) where: Base-Base interactions energy: -651.309 where: short stacking energy: -290.040 Base-Backbone interact. energy: -0.255 local terms energy: -288.210067 where: bonds (distance) C4'-P energy: -48.413 bonds (distance) P-C4' energy: -48.119 flat angles C4'-P-C4' energy: -55.397 flat angles P-C4'-P energy: -44.707 tors. eta vs tors. theta energy: -91.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -858.524050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.524050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.524050 (E_RNA) where: Base-Base interactions energy: -588.366 where: short stacking energy: -253.807 Base-Backbone interact. energy: -1.895 local terms energy: -268.262619 where: bonds (distance) C4'-P energy: -40.744 bonds (distance) P-C4' energy: -55.956 flat angles C4'-P-C4' energy: -60.376 flat angles P-C4'-P energy: -40.737 tors. eta vs tors. theta energy: -70.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -864.306300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.306300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.306300 (E_RNA) where: Base-Base interactions energy: -582.645 where: short stacking energy: -251.106 Base-Backbone interact. energy: -1.364 local terms energy: -280.297212 where: bonds (distance) C4'-P energy: -56.586 bonds (distance) P-C4' energy: -57.220 flat angles C4'-P-C4' energy: -50.905 flat angles P-C4'-P energy: -40.476 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: 4, replica: 9 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -810.084843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.084843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.084843 (E_RNA) where: Base-Base interactions energy: -545.011 where: short stacking energy: -235.941 Base-Backbone interact. energy: -2.198 local terms energy: -262.875676 where: bonds (distance) C4'-P energy: -52.744 bonds (distance) P-C4' energy: -50.863 flat angles C4'-P-C4' energy: -57.113 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -70.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -761.914841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.914841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.914841 (E_RNA) where: Base-Base interactions energy: -535.802 where: short stacking energy: -227.858 Base-Backbone interact. energy: -0.460 local terms energy: -225.653466 where: bonds (distance) C4'-P energy: -33.959 bonds (distance) P-C4' energy: -49.680 flat angles C4'-P-C4' energy: -51.345 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -58.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -693.294553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.294553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.294553 (E_RNA) where: Base-Base interactions energy: -476.999 where: short stacking energy: -176.178 Base-Backbone interact. energy: -0.058 local terms energy: -216.237606 where: bonds (distance) C4'-P energy: -34.743 bonds (distance) P-C4' energy: -48.738 flat angles C4'-P-C4' energy: -51.042 flat angles P-C4'-P energy: -32.586 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: 7, replica: 8 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -605.562380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.562380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.562380 (E_RNA) where: Base-Base interactions energy: -396.820 where: short stacking energy: -166.656 Base-Backbone interact. energy: 7.422 local terms energy: -216.164862 where: bonds (distance) C4'-P energy: -50.012 bonds (distance) P-C4' energy: -54.133 flat angles C4'-P-C4' energy: -40.212 flat angles P-C4'-P energy: -37.142 tors. eta vs tors. theta energy: -34.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -599.997257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.997257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.997257 (E_RNA) where: Base-Base interactions energy: -381.997 where: short stacking energy: -169.438 Base-Backbone interact. energy: -1.668 local terms energy: -216.332202 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -54.208 flat angles C4'-P-C4' energy: -43.592 flat angles P-C4'-P energy: -36.121 tors. eta vs tors. theta energy: -39.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -530.421056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.421056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.421056 (E_RNA) where: Base-Base interactions energy: -345.003 where: short stacking energy: -151.910 Base-Backbone interact. energy: -1.128 local terms energy: -184.289833 where: bonds (distance) C4'-P energy: -53.701 bonds (distance) P-C4' energy: -34.706 flat angles C4'-P-C4' energy: -44.015 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -30.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -234.874896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.874896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.874896 (E_RNA) where: Base-Base interactions energy: -85.239 where: short stacking energy: -65.366 Base-Backbone interact. energy: 3.435 local terms energy: -153.070851 where: bonds (distance) C4'-P energy: -45.159 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -42.796 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: 4.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -930.399571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.399571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.399571 (E_RNA) where: Base-Base interactions energy: -639.057 where: short stacking energy: -280.300 Base-Backbone interact. energy: -0.346 local terms energy: -290.997077 where: bonds (distance) C4'-P energy: -52.368 bonds (distance) P-C4' energy: -54.618 flat angles C4'-P-C4' energy: -59.016 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -91.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -848.891826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.891826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.891826 (E_RNA) where: Base-Base interactions energy: -576.127 where: short stacking energy: -249.891 Base-Backbone interact. energy: 0.544 local terms energy: -273.308806 where: bonds (distance) C4'-P energy: -53.146 bonds (distance) P-C4' energy: -58.083 flat angles C4'-P-C4' energy: -57.278 flat angles P-C4'-P energy: -35.846 tors. eta vs tors. theta energy: -68.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -859.064800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.064800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.064800 (E_RNA) where: Base-Base interactions energy: -593.040 where: short stacking energy: -250.737 Base-Backbone interact. energy: -1.016 local terms energy: -265.008186 where: bonds (distance) C4'-P energy: -46.578 bonds (distance) P-C4' energy: -54.624 flat angles C4'-P-C4' energy: -50.631 flat angles P-C4'-P energy: -38.727 tors. eta vs tors. theta energy: -74.449 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: 4, replica: 1 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -811.574341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.574341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.574341 (E_RNA) where: Base-Base interactions energy: -551.710 where: short stacking energy: -247.874 Base-Backbone interact. energy: -0.245 local terms energy: -259.619261 where: bonds (distance) C4'-P energy: -56.593 bonds (distance) P-C4' energy: -45.820 flat angles C4'-P-C4' energy: -53.652 flat angles P-C4'-P energy: -37.496 tors. eta vs tors. theta energy: -66.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -788.194441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.194441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.194441 (E_RNA) where: Base-Base interactions energy: -558.374 where: short stacking energy: -247.488 Base-Backbone interact. energy: 0.729 local terms energy: -230.549446 where: bonds (distance) C4'-P energy: -35.466 bonds (distance) P-C4' energy: -46.059 flat angles C4'-P-C4' energy: -47.142 flat angles P-C4'-P energy: -35.525 tors. eta vs tors. theta energy: -66.357 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: 4 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -727.581979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.581979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.581979 (E_RNA) where: Base-Base interactions energy: -497.881 where: short stacking energy: -214.157 Base-Backbone interact. energy: -1.367 local terms energy: -228.333945 where: bonds (distance) C4'-P energy: -32.611 bonds (distance) P-C4' energy: -50.853 flat angles C4'-P-C4' energy: -54.531 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -66.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -609.845092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.845092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.845092 (E_RNA) where: Base-Base interactions energy: -403.969 where: short stacking energy: -191.458 Base-Backbone interact. energy: 2.367 local terms energy: -208.243385 where: bonds (distance) C4'-P energy: -51.692 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -53.783 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -43.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -612.723530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.723530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.723530 (E_RNA) where: Base-Base interactions energy: -412.314 where: short stacking energy: -179.599 Base-Backbone interact. energy: -0.472 local terms energy: -199.937352 where: bonds (distance) C4'-P energy: -47.385 bonds (distance) P-C4' energy: -36.909 flat angles C4'-P-C4' energy: -39.655 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -47.578 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: 491 Temperature: 1.300000 Total energy: -551.039481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.039481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.039481 (E_RNA) where: Base-Base interactions energy: -354.426 where: short stacking energy: -155.075 Base-Backbone interact. energy: 4.778 local terms energy: -201.391520 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -52.932 flat angles C4'-P-C4' energy: -50.828 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -29.216 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: 7 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -249.472095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.472095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.472095 (E_RNA) where: Base-Base interactions energy: -99.608 where: short stacking energy: -73.752 Base-Backbone interact. energy: -1.544 local terms energy: -148.320409 where: bonds (distance) C4'-P energy: -46.953 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -36.975 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: 3.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -927.197791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.197791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.197791 (E_RNA) where: Base-Base interactions energy: -634.501 where: short stacking energy: -286.234 Base-Backbone interact. energy: 0.634 local terms energy: -293.329989 where: bonds (distance) C4'-P energy: -50.713 bonds (distance) P-C4' energy: -59.054 flat angles C4'-P-C4' energy: -58.297 flat angles P-C4'-P energy: -38.498 tors. eta vs tors. theta energy: -86.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -849.262339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.262339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.262339 (E_RNA) where: Base-Base interactions energy: -585.570 where: short stacking energy: -253.777 Base-Backbone interact. energy: -2.823 local terms energy: -260.868771 where: bonds (distance) C4'-P energy: -56.222 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -56.310 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -72.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -870.306116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.306116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.306116 (E_RNA) where: Base-Base interactions energy: -596.928 where: short stacking energy: -248.341 Base-Backbone interact. energy: -1.447 local terms energy: -271.931201 where: bonds (distance) C4'-P energy: -46.927 bonds (distance) P-C4' energy: -48.166 flat angles C4'-P-C4' energy: -53.520 flat angles P-C4'-P energy: -43.325 tors. eta vs tors. theta energy: -79.992 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: 1 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -811.804591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.804591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.804591 (E_RNA) where: Base-Base interactions energy: -550.902 where: short stacking energy: -250.639 Base-Backbone interact. energy: -1.315 local terms energy: -259.587874 where: bonds (distance) C4'-P energy: -54.413 bonds (distance) P-C4' energy: -47.762 flat angles C4'-P-C4' energy: -53.983 flat angles P-C4'-P energy: -36.591 tors. eta vs tors. theta energy: -66.839 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: 5, replica: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -794.183909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.183909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.183909 (E_RNA) where: Base-Base interactions energy: -549.255 where: short stacking energy: -236.416 Base-Backbone interact. energy: -1.385 local terms energy: -243.543950 where: bonds (distance) C4'-P energy: -45.046 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -51.192 flat angles P-C4'-P energy: -40.262 tors. eta vs tors. theta energy: -65.005 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: 4 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -718.231496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.231496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.231496 (E_RNA) where: Base-Base interactions energy: -493.504 where: short stacking energy: -209.612 Base-Backbone interact. energy: 0.166 local terms energy: -224.893997 where: bonds (distance) C4'-P energy: -39.258 bonds (distance) P-C4' energy: -38.652 flat angles C4'-P-C4' energy: -49.942 flat angles P-C4'-P energy: -38.703 tors. eta vs tors. theta energy: -58.338 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: 10 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -635.454483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.454483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.454483 (E_RNA) where: Base-Base interactions energy: -412.610 where: short stacking energy: -194.785 Base-Backbone interact. energy: 0.185 local terms energy: -223.029032 where: bonds (distance) C4'-P energy: -48.103 bonds (distance) P-C4' energy: -43.394 flat angles C4'-P-C4' energy: -55.996 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -43.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -575.398959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.398959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.398959 (E_RNA) where: Base-Base interactions energy: -386.447 where: short stacking energy: -170.786 Base-Backbone interact. energy: -0.613 local terms energy: -188.339054 where: bonds (distance) C4'-P energy: -35.283 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -35.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -547.825574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.825574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.825574 (E_RNA) where: Base-Base interactions energy: -363.317 where: short stacking energy: -170.001 Base-Backbone interact. energy: -0.255 local terms energy: -184.253905 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -45.578 flat angles C4'-P-C4' energy: -47.939 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -32.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -238.522120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.522120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.522120 (E_RNA) where: Base-Base interactions energy: -92.242 where: short stacking energy: -65.263 Base-Backbone interact. energy: 2.764 local terms energy: -149.044360 where: bonds (distance) C4'-P energy: -39.191 bonds (distance) P-C4' energy: -55.780 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -0.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -923.755736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.755736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.755736 (E_RNA) where: Base-Base interactions energy: -621.485 where: short stacking energy: -286.176 Base-Backbone interact. energy: -0.283 local terms energy: -301.988361 where: bonds (distance) C4'-P energy: -57.424 bonds (distance) P-C4' energy: -51.668 flat angles C4'-P-C4' energy: -55.565 flat angles P-C4'-P energy: -43.833 tors. eta vs tors. theta energy: -93.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -864.081961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.081961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.081961 (E_RNA) where: Base-Base interactions energy: -599.009 where: short stacking energy: -262.006 Base-Backbone interact. energy: -0.980 local terms energy: -264.093533 where: bonds (distance) C4'-P energy: -42.114 bonds (distance) P-C4' energy: -51.916 flat angles C4'-P-C4' energy: -60.715 flat angles P-C4'-P energy: -36.072 tors. eta vs tors. theta energy: -73.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -867.008744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.008744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.008744 (E_RNA) where: Base-Base interactions energy: -604.213 where: short stacking energy: -256.639 Base-Backbone interact. energy: -2.247 local terms energy: -260.548907 where: bonds (distance) C4'-P energy: -41.432 bonds (distance) P-C4' energy: -50.074 flat angles C4'-P-C4' energy: -61.930 flat angles P-C4'-P energy: -31.547 tors. eta vs tors. theta energy: -75.566 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: 493 Temperature: 1.050000 Total energy: -806.050165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.050165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.050165 (E_RNA) where: Base-Base interactions energy: -547.030 where: short stacking energy: -254.930 Base-Backbone interact. energy: 1.003 local terms energy: -260.023622 where: bonds (distance) C4'-P energy: -47.487 bonds (distance) P-C4' energy: -53.440 flat angles C4'-P-C4' energy: -56.827 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -70.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -810.743024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.743024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.743024 (E_RNA) where: Base-Base interactions energy: -563.831 where: short stacking energy: -242.293 Base-Backbone interact. energy: -1.072 local terms energy: -245.839965 where: bonds (distance) C4'-P energy: -46.175 bonds (distance) P-C4' energy: -45.723 flat angles C4'-P-C4' energy: -56.404 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -66.236 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: 493 Temperature: 1.150000 Total energy: -721.864058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.864058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.864058 (E_RNA) where: Base-Base interactions energy: -487.978 where: short stacking energy: -217.390 Base-Backbone interact. energy: -1.133 local terms energy: -232.752349 where: bonds (distance) C4'-P energy: -50.204 bonds (distance) P-C4' energy: -47.931 flat angles C4'-P-C4' energy: -43.687 flat angles P-C4'-P energy: -33.816 tors. eta vs tors. theta energy: -57.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -642.502544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.502544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.502544 (E_RNA) where: Base-Base interactions energy: -410.872 where: short stacking energy: -189.616 Base-Backbone interact. energy: -0.457 local terms energy: -231.173345 where: bonds (distance) C4'-P energy: -48.737 bonds (distance) P-C4' energy: -38.055 flat angles C4'-P-C4' energy: -58.289 flat angles P-C4'-P energy: -37.855 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -591.325042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.325042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.325042 (E_RNA) where: Base-Base interactions energy: -382.342 where: short stacking energy: -170.897 Base-Backbone interact. energy: -0.369 local terms energy: -208.613802 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -56.166 flat angles C4'-P-C4' energy: -44.846 flat angles P-C4'-P energy: -35.143 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: 9, replica: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -597.467714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.467714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.467714 (E_RNA) where: Base-Base interactions energy: -404.659 where: short stacking energy: -173.448 Base-Backbone interact. energy: -0.643 local terms energy: -192.166643 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -43.987 flat angles C4'-P-C4' energy: -44.857 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -34.153 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: 7 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -215.460009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.460009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.460009 (E_RNA) where: Base-Base interactions energy: -107.428 where: short stacking energy: -101.026 Base-Backbone interact. energy: 4.214 local terms energy: -112.246231 where: bonds (distance) C4'-P energy: -35.949 bonds (distance) P-C4' energy: -36.088 flat angles C4'-P-C4' energy: -37.276 flat angles P-C4'-P energy: -3.563 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: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -930.054836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.054836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.054836 (E_RNA) where: Base-Base interactions energy: -653.852 where: short stacking energy: -295.771 Base-Backbone interact. energy: -0.376 local terms energy: -275.826316 where: bonds (distance) C4'-P energy: -47.528 bonds (distance) P-C4' energy: -46.134 flat angles C4'-P-C4' energy: -53.406 flat angles P-C4'-P energy: -39.332 tors. eta vs tors. theta energy: -89.427 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: 6 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -865.071410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.071410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.071410 (E_RNA) where: Base-Base interactions energy: -589.347 where: short stacking energy: -251.937 Base-Backbone interact. energy: -1.141 local terms energy: -274.582657 where: bonds (distance) C4'-P energy: -51.780 bonds (distance) P-C4' energy: -53.488 flat angles C4'-P-C4' energy: -60.599 flat angles P-C4'-P energy: -32.379 tors. eta vs tors. theta energy: -76.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -880.363694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.363694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.363694 (E_RNA) where: Base-Base interactions energy: -594.560 where: short stacking energy: -250.715 Base-Backbone interact. energy: -0.328 local terms energy: -285.475462 where: bonds (distance) C4'-P energy: -52.465 bonds (distance) P-C4' energy: -58.285 flat angles C4'-P-C4' energy: -56.577 flat angles P-C4'-P energy: -43.495 tors. eta vs tors. theta energy: -74.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -821.825494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.825494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.825494 (E_RNA) where: Base-Base interactions energy: -560.571 where: short stacking energy: -240.604 Base-Backbone interact. energy: -0.381 local terms energy: -260.872876 where: bonds (distance) C4'-P energy: -45.416 bonds (distance) P-C4' energy: -52.029 flat angles C4'-P-C4' energy: -55.988 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -77.158 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: 9 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -812.233560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.233560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.233560 (E_RNA) where: Base-Base interactions energy: -554.496 where: short stacking energy: -237.284 Base-Backbone interact. energy: -1.437 local terms energy: -256.300734 where: bonds (distance) C4'-P energy: -48.392 bonds (distance) P-C4' energy: -49.038 flat angles C4'-P-C4' energy: -54.567 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -74.354 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: 6, replica: 4 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -700.359402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.359402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.359402 (E_RNA) where: Base-Base interactions energy: -467.381 where: short stacking energy: -227.036 Base-Backbone interact. energy: -2.145 local terms energy: -230.833149 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -50.791 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -60.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -645.920565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.920565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.920565 (E_RNA) where: Base-Base interactions energy: -428.993 where: short stacking energy: -183.377 Base-Backbone interact. energy: -1.545 local terms energy: -215.382939 where: bonds (distance) C4'-P energy: -47.214 bonds (distance) P-C4' energy: -46.974 flat angles C4'-P-C4' energy: -44.517 flat angles P-C4'-P energy: -30.713 tors. eta vs tors. theta energy: -45.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -567.009394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.009394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.009394 (E_RNA) where: Base-Base interactions energy: -366.494 where: short stacking energy: -151.291 Base-Backbone interact. energy: -0.072 local terms energy: -200.443642 where: bonds (distance) C4'-P energy: -47.664 bonds (distance) P-C4' energy: -50.625 flat angles C4'-P-C4' energy: -39.047 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -34.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -580.834252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.834252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.834252 (E_RNA) where: Base-Base interactions energy: -371.167 where: short stacking energy: -195.192 Base-Backbone interact. energy: -2.470 local terms energy: -207.197143 where: bonds (distance) C4'-P energy: -47.479 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -51.361 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -40.814 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: 7 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -251.310137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.310137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.310137 (E_RNA) where: Base-Base interactions energy: -113.780 where: short stacking energy: -85.696 Base-Backbone interact. energy: 2.448 local terms energy: -139.977813 where: bonds (distance) C4'-P energy: -46.275 bonds (distance) P-C4' energy: -46.913 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -8.708 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: 1, replica: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -940.412936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.412936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.412936 (E_RNA) where: Base-Base interactions energy: -645.140 where: short stacking energy: -304.492 Base-Backbone interact. energy: -0.419 local terms energy: -294.853640 where: bonds (distance) C4'-P energy: -46.033 bonds (distance) P-C4' energy: -59.187 flat angles C4'-P-C4' energy: -55.449 flat angles P-C4'-P energy: -43.236 tors. eta vs tors. theta energy: -90.950 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: 2, replica: 2 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -904.252049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.252049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.252049 (E_RNA) where: Base-Base interactions energy: -630.598 where: short stacking energy: -271.211 Base-Backbone interact. energy: 0.486 local terms energy: -274.140176 where: bonds (distance) C4'-P energy: -47.626 bonds (distance) P-C4' energy: -52.735 flat angles C4'-P-C4' energy: -54.699 flat angles P-C4'-P energy: -40.062 tors. eta vs tors. theta energy: -79.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -844.837675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.837675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.837675 (E_RNA) where: Base-Base interactions energy: -582.168 where: short stacking energy: -246.277 Base-Backbone interact. energy: -0.856 local terms energy: -261.814199 where: bonds (distance) C4'-P energy: -46.427 bonds (distance) P-C4' energy: -52.858 flat angles C4'-P-C4' energy: -59.018 flat angles P-C4'-P energy: -35.692 tors. eta vs tors. theta energy: -67.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -830.573999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.573999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.573999 (E_RNA) where: Base-Base interactions energy: -577.252 where: short stacking energy: -253.533 Base-Backbone interact. energy: -1.165 local terms energy: -252.156358 where: bonds (distance) C4'-P energy: -49.530 bonds (distance) P-C4' energy: -53.756 flat angles C4'-P-C4' energy: -46.076 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -75.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -812.490346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.490346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.490346 (E_RNA) where: Base-Base interactions energy: -575.812 where: short stacking energy: -241.563 Base-Backbone interact. energy: -1.595 local terms energy: -235.082900 where: bonds (distance) C4'-P energy: -45.168 bonds (distance) P-C4' energy: -38.173 flat angles C4'-P-C4' energy: -53.062 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -70.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -715.413212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.413212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.413212 (E_RNA) where: Base-Base interactions energy: -480.921 where: short stacking energy: -199.811 Base-Backbone interact. energy: 0.267 local terms energy: -234.758502 where: bonds (distance) C4'-P energy: -43.504 bonds (distance) P-C4' energy: -48.163 flat angles C4'-P-C4' energy: -49.610 flat angles P-C4'-P energy: -36.612 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: 7, replica: 10 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -609.473696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.473696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.473696 (E_RNA) where: Base-Base interactions energy: -408.861 where: short stacking energy: -185.968 Base-Backbone interact. energy: -1.302 local terms energy: -199.310706 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -39.390 flat angles C4'-P-C4' energy: -48.381 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -43.500 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: 8 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -600.943558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.943558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.943558 (E_RNA) where: Base-Base interactions energy: -400.885 where: short stacking energy: -181.910 Base-Backbone interact. energy: 0.073 local terms energy: -200.132136 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -49.162 flat angles C4'-P-C4' energy: -41.246 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -43.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -543.594184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.594184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.594184 (E_RNA) where: Base-Base interactions energy: -369.367 where: short stacking energy: -156.026 Base-Backbone interact. energy: 1.840 local terms energy: -176.067561 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -40.716 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -35.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -225.969679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.969679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.969679 (E_RNA) where: Base-Base interactions energy: -83.694 where: short stacking energy: -71.656 Base-Backbone interact. energy: 1.885 local terms energy: -144.160457 where: bonds (distance) C4'-P energy: -36.068 bonds (distance) P-C4' energy: -53.122 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: 1.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -942.477714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.477714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.477714 (E_RNA) where: Base-Base interactions energy: -652.451 where: short stacking energy: -303.737 Base-Backbone interact. energy: -0.561 local terms energy: -289.465975 where: bonds (distance) C4'-P energy: -48.936 bonds (distance) P-C4' energy: -40.123 flat angles C4'-P-C4' energy: -61.407 flat angles P-C4'-P energy: -42.428 tors. eta vs tors. theta energy: -96.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -890.661548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.661548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.661548 (E_RNA) where: Base-Base interactions energy: -617.910 where: short stacking energy: -252.562 Base-Backbone interact. energy: -1.966 local terms energy: -270.784640 where: bonds (distance) C4'-P energy: -55.212 bonds (distance) P-C4' energy: -53.599 flat angles C4'-P-C4' energy: -51.492 flat angles P-C4'-P energy: -39.072 tors. eta vs tors. theta energy: -71.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -869.921393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.921393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.921393 (E_RNA) where: Base-Base interactions energy: -602.186 where: short stacking energy: -246.965 Base-Backbone interact. energy: -1.894 local terms energy: -265.841066 where: bonds (distance) C4'-P energy: -49.763 bonds (distance) P-C4' energy: -56.078 flat angles C4'-P-C4' energy: -47.537 flat angles P-C4'-P energy: -39.359 tors. eta vs tors. theta energy: -73.104 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: 4, replica: 1 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -810.348225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.348225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.348225 (E_RNA) where: Base-Base interactions energy: -561.287 where: short stacking energy: -253.246 Base-Backbone interact. energy: -1.343 local terms energy: -247.717649 where: bonds (distance) C4'-P energy: -50.275 bonds (distance) P-C4' energy: -44.865 flat angles C4'-P-C4' energy: -41.344 flat angles P-C4'-P energy: -37.268 tors. eta vs tors. theta energy: -73.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -793.443928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.443928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.443928 (E_RNA) where: Base-Base interactions energy: -532.693 where: short stacking energy: -236.052 Base-Backbone interact. energy: -0.273 local terms energy: -260.478153 where: bonds (distance) C4'-P energy: -55.874 bonds (distance) P-C4' energy: -44.882 flat angles C4'-P-C4' energy: -53.125 flat angles P-C4'-P energy: -36.548 tors. eta vs tors. theta energy: -70.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -660.657427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.657427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.657427 (E_RNA) where: Base-Base interactions energy: -454.399 where: short stacking energy: -198.536 Base-Backbone interact. energy: -1.623 local terms energy: -204.635653 where: bonds (distance) C4'-P energy: -46.042 bonds (distance) P-C4' energy: -37.726 flat angles C4'-P-C4' energy: -47.267 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -41.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -627.772165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.772165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.772165 (E_RNA) where: Base-Base interactions energy: -425.710 where: short stacking energy: -182.196 Base-Backbone interact. energy: -1.397 local terms energy: -200.665579 where: bonds (distance) C4'-P energy: -41.805 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -47.432 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -41.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -579.894182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.894182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.894182 (E_RNA) where: Base-Base interactions energy: -369.593 where: short stacking energy: -169.246 Base-Backbone interact. energy: -1.687 local terms energy: -208.613835 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -49.421 flat angles C4'-P-C4' energy: -44.492 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -47.985 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: 3 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -538.641001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.641001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.641001 (E_RNA) where: Base-Base interactions energy: -358.975 where: short stacking energy: -161.334 Base-Backbone interact. energy: -0.730 local terms energy: -178.935738 where: bonds (distance) C4'-P energy: -39.108 bonds (distance) P-C4' energy: -46.848 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -29.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -227.719752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.719752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.719752 (E_RNA) where: Base-Base interactions energy: -80.814 where: short stacking energy: -57.238 Base-Backbone interact. energy: -1.638 local terms energy: -145.267877 where: bonds (distance) C4'-P energy: -46.576 bonds (distance) P-C4' energy: -40.226 flat angles C4'-P-C4' energy: -38.502 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: 8.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -935.060701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.060701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.060701 (E_RNA) where: Base-Base interactions energy: -632.470 where: short stacking energy: -298.372 Base-Backbone interact. energy: 0.900 local terms energy: -303.490283 where: bonds (distance) C4'-P energy: -61.032 bonds (distance) P-C4' energy: -51.019 flat angles C4'-P-C4' energy: -59.041 flat angles P-C4'-P energy: -38.983 tors. eta vs tors. theta energy: -93.416 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: 6 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -875.026650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.026650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.026650 (E_RNA) where: Base-Base interactions energy: -601.001 where: short stacking energy: -238.554 Base-Backbone interact. energy: -0.822 local terms energy: -273.203453 where: bonds (distance) C4'-P energy: -53.164 bonds (distance) P-C4' energy: -49.748 flat angles C4'-P-C4' energy: -63.072 flat angles P-C4'-P energy: -43.094 tors. eta vs tors. theta energy: -64.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -865.154916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.154916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.154916 (E_RNA) where: Base-Base interactions energy: -613.182 where: short stacking energy: -251.397 Base-Backbone interact. energy: -2.938 local terms energy: -249.035444 where: bonds (distance) C4'-P energy: -41.826 bonds (distance) P-C4' energy: -36.917 flat angles C4'-P-C4' energy: -58.963 flat angles P-C4'-P energy: -36.543 tors. eta vs tors. theta energy: -74.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -820.491817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.491817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.491817 (E_RNA) where: Base-Base interactions energy: -556.225 where: short stacking energy: -255.376 Base-Backbone interact. energy: -0.713 local terms energy: -263.554159 where: bonds (distance) C4'-P energy: -50.350 bonds (distance) P-C4' energy: -53.224 flat angles C4'-P-C4' energy: -55.480 flat angles P-C4'-P energy: -39.409 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: 5, replica: 9 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -794.842742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.842742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.842742 (E_RNA) where: Base-Base interactions energy: -548.771 where: short stacking energy: -242.194 Base-Backbone interact. energy: -0.224 local terms energy: -245.848015 where: bonds (distance) C4'-P energy: -42.063 bonds (distance) P-C4' energy: -52.956 flat angles C4'-P-C4' energy: -46.998 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -77.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -649.336331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.336331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.336331 (E_RNA) where: Base-Base interactions energy: -447.384 where: short stacking energy: -190.549 Base-Backbone interact. energy: -3.098 local terms energy: -198.854519 where: bonds (distance) C4'-P energy: -48.414 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -49.490 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -36.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -614.768302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.768302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.768302 (E_RNA) where: Base-Base interactions energy: -406.326 where: short stacking energy: -182.720 Base-Backbone interact. energy: 0.410 local terms energy: -208.852742 where: bonds (distance) C4'-P energy: -47.175 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -34.897 tors. eta vs tors. theta energy: -53.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -594.415791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.415791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.415791 (E_RNA) where: Base-Base interactions energy: -385.611 where: short stacking energy: -181.747 Base-Backbone interact. energy: 5.104 local terms energy: -213.908766 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -42.134 flat angles C4'-P-C4' energy: -50.994 flat angles P-C4'-P energy: -36.467 tors. eta vs tors. theta energy: -40.767 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: 9, replica: 3 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -539.840140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.840140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.840140 (E_RNA) where: Base-Base interactions energy: -376.414 where: short stacking energy: -165.422 Base-Backbone interact. energy: -0.827 local terms energy: -162.598942 where: bonds (distance) C4'-P energy: -33.790 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -30.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -244.017214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.017214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.017214 (E_RNA) where: Base-Base interactions energy: -87.116 where: short stacking energy: -75.180 Base-Backbone interact. energy: 0.563 local terms energy: -157.464293 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -47.755 flat angles C4'-P-C4' energy: -40.955 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -4.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -941.642812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.642812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.642812 (E_RNA) where: Base-Base interactions energy: -653.493 where: short stacking energy: -303.513 Base-Backbone interact. energy: -0.428 local terms energy: -287.722154 where: bonds (distance) C4'-P energy: -40.243 bonds (distance) P-C4' energy: -52.577 flat angles C4'-P-C4' energy: -57.126 flat angles P-C4'-P energy: -41.909 tors. eta vs tors. theta energy: -95.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -875.581324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.581324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.581324 (E_RNA) where: Base-Base interactions energy: -605.710 where: short stacking energy: -255.768 Base-Backbone interact. energy: -0.019 local terms energy: -269.853055 where: bonds (distance) C4'-P energy: -54.215 bonds (distance) P-C4' energy: -48.331 flat angles C4'-P-C4' energy: -59.239 flat angles P-C4'-P energy: -34.620 tors. eta vs tors. theta energy: -73.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -878.108854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.108854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.108854 (E_RNA) where: Base-Base interactions energy: -613.514 where: short stacking energy: -234.313 Base-Backbone interact. energy: -1.400 local terms energy: -263.194914 where: bonds (distance) C4'-P energy: -53.214 bonds (distance) P-C4' energy: -52.398 flat angles C4'-P-C4' energy: -49.617 flat angles P-C4'-P energy: -42.341 tors. eta vs tors. theta energy: -65.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -810.026048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.026048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.026048 (E_RNA) where: Base-Base interactions energy: -561.219 where: short stacking energy: -241.430 Base-Backbone interact. energy: -0.895 local terms energy: -247.912252 where: bonds (distance) C4'-P energy: -54.976 bonds (distance) P-C4' energy: -50.344 flat angles C4'-P-C4' energy: -47.965 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -68.625 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: 9 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -786.319638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.319638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.319638 (E_RNA) where: Base-Base interactions energy: -534.212 where: short stacking energy: -230.966 Base-Backbone interact. energy: -0.807 local terms energy: -251.300975 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -58.067 flat angles P-C4'-P energy: -35.488 tors. eta vs tors. theta energy: -65.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -677.773938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.773938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.773938 (E_RNA) where: Base-Base interactions energy: -441.758 where: short stacking energy: -197.035 Base-Backbone interact. energy: -2.151 local terms energy: -233.865621 where: bonds (distance) C4'-P energy: -45.179 bonds (distance) P-C4' energy: -47.504 flat angles C4'-P-C4' energy: -57.273 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -640.153056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.153056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.153056 (E_RNA) where: Base-Base interactions energy: -417.694 where: short stacking energy: -198.383 Base-Backbone interact. energy: -0.483 local terms energy: -221.975953 where: bonds (distance) C4'-P energy: -47.230 bonds (distance) P-C4' energy: -40.554 flat angles C4'-P-C4' energy: -50.929 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -51.057 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: 8 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -630.922317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.922317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.922317 (E_RNA) where: Base-Base interactions energy: -417.428 where: short stacking energy: -186.746 Base-Backbone interact. energy: -1.989 local terms energy: -211.505056 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -50.611 flat angles C4'-P-C4' energy: -41.145 flat angles P-C4'-P energy: -35.932 tors. eta vs tors. theta energy: -56.474 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: 3 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -516.569891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.569891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.569891 (E_RNA) where: Base-Base interactions energy: -329.651 where: short stacking energy: -149.767 Base-Backbone interact. energy: -1.455 local terms energy: -185.463899 where: bonds (distance) C4'-P energy: -47.031 bonds (distance) P-C4' energy: -48.679 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -27.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -281.654552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.654552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.654552 (E_RNA) where: Base-Base interactions energy: -136.952 where: short stacking energy: -74.318 Base-Backbone interact. energy: -1.325 local terms energy: -143.378014 where: bonds (distance) C4'-P energy: -40.371 bonds (distance) P-C4' energy: -49.862 flat angles C4'-P-C4' energy: -43.460 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: 1.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -937.896623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.896623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.896623 (E_RNA) where: Base-Base interactions energy: -639.118 where: short stacking energy: -293.258 Base-Backbone interact. energy: -0.504 local terms energy: -298.274543 where: bonds (distance) C4'-P energy: -50.757 bonds (distance) P-C4' energy: -54.617 flat angles C4'-P-C4' energy: -59.228 flat angles P-C4'-P energy: -44.172 tors. eta vs tors. theta energy: -89.501 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: 6 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -867.203147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.203147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.203147 (E_RNA) where: Base-Base interactions energy: -610.891 where: short stacking energy: -260.797 Base-Backbone interact. energy: 1.058 local terms energy: -257.370597 where: bonds (distance) C4'-P energy: -55.725 bonds (distance) P-C4' energy: -44.934 flat angles C4'-P-C4' energy: -56.425 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -69.338 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: 2 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -857.047820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.047820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.047820 (E_RNA) where: Base-Base interactions energy: -594.405 where: short stacking energy: -259.253 Base-Backbone interact. energy: -0.129 local terms energy: -262.513524 where: bonds (distance) C4'-P energy: -46.814 bonds (distance) P-C4' energy: -49.080 flat angles C4'-P-C4' energy: -60.277 flat angles P-C4'-P energy: -36.460 tors. eta vs tors. theta energy: -69.881 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: 1 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -805.975752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.975752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.975752 (E_RNA) where: Base-Base interactions energy: -561.982 where: short stacking energy: -251.573 Base-Backbone interact. energy: -1.881 local terms energy: -242.112675 where: bonds (distance) C4'-P energy: -52.122 bonds (distance) P-C4' energy: -37.711 flat angles C4'-P-C4' energy: -52.177 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -70.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -780.512043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.512043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.512043 (E_RNA) where: Base-Base interactions energy: -536.908 where: short stacking energy: -232.575 Base-Backbone interact. energy: -0.644 local terms energy: -242.960420 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -48.287 flat angles C4'-P-C4' energy: -51.487 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -64.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -615.672311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.672311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.672311 (E_RNA) where: Base-Base interactions energy: -394.524 where: short stacking energy: -173.404 Base-Backbone interact. energy: 1.355 local terms energy: -222.502628 where: bonds (distance) C4'-P energy: -49.600 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -49.977 flat angles P-C4'-P energy: -32.544 tors. eta vs tors. theta energy: -45.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -681.455567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.455567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.455567 (E_RNA) where: Base-Base interactions energy: -459.121 where: short stacking energy: -201.340 Base-Backbone interact. energy: -1.740 local terms energy: -220.594317 where: bonds (distance) C4'-P energy: -40.548 bonds (distance) P-C4' energy: -45.472 flat angles C4'-P-C4' energy: -53.443 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -52.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -619.534286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.534286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.534286 (E_RNA) where: Base-Base interactions energy: -413.659 where: short stacking energy: -198.653 Base-Backbone interact. energy: -0.100 local terms energy: -205.775651 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -47.780 flat angles C4'-P-C4' energy: -39.816 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -49.540 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: 9, replica: 3 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -502.764957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.764957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.764957 (E_RNA) where: Base-Base interactions energy: -347.295 where: short stacking energy: -144.346 Base-Backbone interact. energy: 1.047 local terms energy: -156.516709 where: bonds (distance) C4'-P energy: -35.361 bonds (distance) P-C4' energy: -37.020 flat angles C4'-P-C4' energy: -45.686 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -21.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -260.608834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.608834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.608834 (E_RNA) where: Base-Base interactions energy: -126.583 where: short stacking energy: -77.527 Base-Backbone interact. energy: -0.638 local terms energy: -133.387801 where: bonds (distance) C4'-P energy: -39.073 bonds (distance) P-C4' energy: -35.206 flat angles C4'-P-C4' energy: -36.777 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: 1.383 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: 5 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -939.975948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.975948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.975948 (E_RNA) where: Base-Base interactions energy: -637.022 where: short stacking energy: -298.045 Base-Backbone interact. energy: 1.136 local terms energy: -304.090505 where: bonds (distance) C4'-P energy: -53.461 bonds (distance) P-C4' energy: -60.030 flat angles C4'-P-C4' energy: -55.758 flat angles P-C4'-P energy: -45.748 tors. eta vs tors. theta energy: -89.093 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: 6 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -863.959090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.959090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.959090 (E_RNA) where: Base-Base interactions energy: -597.113 where: short stacking energy: -261.162 Base-Backbone interact. energy: 1.640 local terms energy: -268.485293 where: bonds (distance) C4'-P energy: -51.259 bonds (distance) P-C4' energy: -52.449 flat angles C4'-P-C4' energy: -48.596 flat angles P-C4'-P energy: -42.681 tors. eta vs tors. theta energy: -73.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -845.434856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.434856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.434856 (E_RNA) where: Base-Base interactions energy: -585.372 where: short stacking energy: -255.897 Base-Backbone interact. energy: -1.470 local terms energy: -258.592433 where: bonds (distance) C4'-P energy: -48.018 bonds (distance) P-C4' energy: -51.385 flat angles C4'-P-C4' energy: -59.204 flat angles P-C4'-P energy: -32.723 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: 4, replica: 1 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -799.799351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.799351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.799351 (E_RNA) where: Base-Base interactions energy: -548.375 where: short stacking energy: -244.887 Base-Backbone interact. energy: 2.322 local terms energy: -253.746838 where: bonds (distance) C4'-P energy: -42.115 bonds (distance) P-C4' energy: -48.012 flat angles C4'-P-C4' energy: -53.820 flat angles P-C4'-P energy: -38.728 tors. eta vs tors. theta energy: -71.071 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: 9 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -774.535378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.535378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.535378 (E_RNA) where: Base-Base interactions energy: -526.147 where: short stacking energy: -229.290 Base-Backbone interact. energy: 0.016 local terms energy: -248.404061 where: bonds (distance) C4'-P energy: -37.809 bonds (distance) P-C4' energy: -52.944 flat angles C4'-P-C4' energy: -53.253 flat angles P-C4'-P energy: -42.580 tors. eta vs tors. theta energy: -61.818 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: 500 Temperature: 1.150000 Total energy: -626.530392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.530392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.530392 (E_RNA) where: Base-Base interactions energy: -394.153 where: short stacking energy: -188.126 Base-Backbone interact. energy: -0.800 local terms energy: -231.578075 where: bonds (distance) C4'-P energy: -46.941 bonds (distance) P-C4' energy: -50.047 flat angles C4'-P-C4' energy: -50.837 flat angles P-C4'-P energy: -34.822 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -682.870727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.870727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.870727 (E_RNA) where: Base-Base interactions energy: -456.778 where: short stacking energy: -206.444 Base-Backbone interact. energy: -1.908 local terms energy: -224.184743 where: bonds (distance) C4'-P energy: -44.352 bonds (distance) P-C4' energy: -49.968 flat angles C4'-P-C4' energy: -42.397 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -56.699 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: 8 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -614.405933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.405933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.405933 (E_RNA) where: Base-Base interactions energy: -405.165 where: short stacking energy: -172.729 Base-Backbone interact. energy: -0.859 local terms energy: -208.381863 where: bonds (distance) C4'-P energy: -36.189 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -42.127 flat angles P-C4'-P energy: -35.438 tors. eta vs tors. theta energy: -49.427 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: 3 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -534.362242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.362242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.362242 (E_RNA) where: Base-Base interactions energy: -363.556 where: short stacking energy: -167.172 Base-Backbone interact. energy: -0.915 local terms energy: -169.891045 where: bonds (distance) C4'-P energy: -39.382 bonds (distance) P-C4' energy: -36.140 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -34.306 tors. eta vs tors. theta energy: -27.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -329.319970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.319970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.319970 (E_RNA) where: Base-Base interactions energy: -166.844 where: short stacking energy: -109.659 Base-Backbone interact. energy: 0.660 local terms energy: -163.135873 where: bonds (distance) C4'-P energy: -34.534 bonds (distance) P-C4' energy: -52.958 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -29.513 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: 1, replica: 5 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -931.351878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.351878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.351878 (E_RNA) where: Base-Base interactions energy: -639.855 where: short stacking energy: -288.513 Base-Backbone interact. energy: -0.288 local terms energy: -291.208112 where: bonds (distance) C4'-P energy: -49.279 bonds (distance) P-C4' energy: -51.978 flat angles C4'-P-C4' energy: -59.778 flat angles P-C4'-P energy: -41.431 tors. eta vs tors. theta energy: -88.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -894.546832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.546832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.546832 (E_RNA) where: Base-Base interactions energy: -635.145 where: short stacking energy: -263.777 Base-Backbone interact. energy: -0.736 local terms energy: -258.665939 where: bonds (distance) C4'-P energy: -33.787 bonds (distance) P-C4' energy: -53.442 flat angles C4'-P-C4' energy: -55.117 flat angles P-C4'-P energy: -41.258 tors. eta vs tors. theta energy: -75.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -874.156967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.156967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.156967 (E_RNA) where: Base-Base interactions energy: -607.050 where: short stacking energy: -255.138 Base-Backbone interact. energy: -1.379 local terms energy: -265.728340 where: bonds (distance) C4'-P energy: -50.642 bonds (distance) P-C4' energy: -54.035 flat angles C4'-P-C4' energy: -57.436 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -72.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -818.131715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.131715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.131715 (E_RNA) where: Base-Base interactions energy: -562.825 where: short stacking energy: -244.797 Base-Backbone interact. energy: -0.860 local terms energy: -254.446937 where: bonds (distance) C4'-P energy: -36.546 bonds (distance) P-C4' energy: -51.725 flat angles C4'-P-C4' energy: -59.482 flat angles P-C4'-P energy: -39.206 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: 5, replica: 9 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -779.164183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.164183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.164183 (E_RNA) where: Base-Base interactions energy: -547.970 where: short stacking energy: -228.669 Base-Backbone interact. energy: -0.285 local terms energy: -230.908715 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -41.717 flat angles C4'-P-C4' energy: -54.370 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -60.639 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: 6, replica: 4 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -669.402017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.402017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.402017 (E_RNA) where: Base-Base interactions energy: -449.693 where: short stacking energy: -167.069 Base-Backbone interact. energy: -1.828 local terms energy: -217.881001 where: bonds (distance) C4'-P energy: -41.218 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -48.215 flat angles P-C4'-P energy: -39.422 tors. eta vs tors. theta energy: -47.636 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: 10 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -527.223818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.223818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.223818 (E_RNA) where: Base-Base interactions energy: -334.234 where: short stacking energy: -152.513 Base-Backbone interact. energy: -1.191 local terms energy: -191.798850 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -36.060 flat angles C4'-P-C4' energy: -50.248 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -29.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -581.891177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.891177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.891177 (E_RNA) where: Base-Base interactions energy: -375.254 where: short stacking energy: -178.693 Base-Backbone interact. energy: -0.877 local terms energy: -205.760577 where: bonds (distance) C4'-P energy: -42.818 bonds (distance) P-C4' energy: -50.180 flat angles C4'-P-C4' energy: -45.550 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -547.248734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.248734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.248734 (E_RNA) where: Base-Base interactions energy: -356.593 where: short stacking energy: -166.766 Base-Backbone interact. energy: 1.476 local terms energy: -192.131884 where: bonds (distance) C4'-P energy: -36.696 bonds (distance) P-C4' energy: -49.978 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -34.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -293.352653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.352653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.352653 (E_RNA) where: Base-Base interactions energy: -143.295 where: short stacking energy: -70.751 Base-Backbone interact. energy: -0.328 local terms energy: -149.729445 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -39.033 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -25.159 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) replica 2 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 43405862 moves confirmed later: 48172335 all moves confirmed: 91578197 percent of confirmed moves: 11.447275 current total energy: -839.185432 recalc. total energy: -839.185432 replica 5 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 31160263 moves confirmed later: 32478423 all moves confirmed: 63638686 percent of confirmed moves: 7.954836 current total energy: -853.659578 recalc. total energy: -853.659578 replica 6 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 38424089 moves confirmed later: 41481767 all moves confirmed: 79905856 percent of confirmed moves: 9.988232 current total energy: -792.986477 recalc. total energy: -792.986477 replica 1 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 42225242 moves confirmed later: 46447439 all moves confirmed: 88672681 percent of confirmed moves: 11.084085 current total energy: -721.174879 recalc. total energy: -721.174879 replica 9 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 60618309 moves confirmed later: 70384286 all moves confirmed: 131002595 percent of confirmed moves: 16.375324 current total energy: -645.901575 recalc. total energy: -645.901575 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 67786407 moves confirmed later: 79570537 all moves confirmed: 147356944 percent of confirmed moves: 18.419618 current total energy: -576.158726 recalc. total energy: -576.158726 replica 8 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 65992795 moves confirmed later: 77490789 all moves confirmed: 143483584 percent of confirmed moves: 17.935448 current total energy: -465.853099 recalc. total energy: -465.853099 replica 10 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 61789064 moves confirmed later: 72071088 all moves confirmed: 133860152 percent of confirmed moves: 16.732519 current total energy: -453.187509 recalc. total energy: -453.187509 replica 3 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 70854090 moves confirmed later: 83550383 all moves confirmed: 154404473 percent of confirmed moves: 19.300559 current total energy: -439.251680 recalc. total energy: -439.251680 replica 7 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 82923115 moves confirmed later: 99205094 all moves confirmed: 182128209 percent of confirmed moves: 22.766026 current total energy: -210.568151 recalc. total energy: -210.568151 out arg RESULTS//1/Mut_G17Afrag-c52994b6_01 Time of doing 8000000 iterations: 11515.831 seconds