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/viral-c3039637/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/viral-c3039637/inputs/seq.fa: 1 curr_seq: _CUGUCAGGCCACCUUAAGCCACAGUACGGAAGAAGCUGUGCUGCCUGUGAGCCCCGUCCAAGGACGUUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUGUCAGGCCACCUUAAGCCACAGUACGGAAGAAGCUGUGCUGCCUGUGAGCCCCGUCCAAGGACGUUAA 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/viral-c3039637/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/viral-c3039637/inputs/seq.fa: 1 curr_seq: _CUGUCAGGCCACCUUAAGCCACAGUACGGAAGAAGCUGUGCUGCCUGUGAGCCCCGUCCAAGGACGUUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUGUCAGGCCACCUUAAGCCACAGUACGGAAGAAGCUGUGCUGCCUGUGAGCCCCGUCCAAGGACGUUAA 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/viral-c3039637/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/viral-c3039637/inputs/seq.fa: 1 curr_seq: _CUGUCAGGCCACCUUAAGCCACAGUACGGAAGAAGCUGUGCUGCCUGUGAGCCCCGUCCAAGGACGUUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUGUCAGGCCACCUUAAGCCACAGUACGGAAGAAGCUGUGCUGCCUGUGAGCCCCGUCCAAGGACGUUAA 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/viral-c3039637/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/viral-c3039637/inputs/seq.fa: 1 curr_seq: _CUGUCAGGCCACCUUAAGCCACAGUACGGAAGAAGCUGUGCUGCCUGUGAGCCCCGUCCAAGGACGUUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUGUCAGGCCACCUUAAGCCACAGUACGGAAGAAGCUGUGCUGCCUGUGAGCCCCGUCCAAGGACGUUAA 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/viral-c3039637/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/viral-c3039637/inputs/seq.fa: 1 curr_seq: _CUGUCAGGCCACCUUAAGCCACAGUACGGAAGAAGCUGUGCUGCCUGUGAGCCCCGUCCAAGGACGUUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUGUCAGGCCACCUUAAGCCACAGUACGGAAGAAGCUGUGCUGCCUGUGAGCCCCGUCCAAGGACGUUAA 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/viral-c3039637/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/viral-c3039637/inputs/seq.fa: 1 curr_seq: _CUGUCAGGCCACCUUAAGCCACAGUACGGAAGAAGCUGUGCUGCCUGUGAGCCCCGUCCAAGGACGUUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUGUCAGGCCACCUUAAGCCACAGUACGGAAGAAGCUGUGCUGCCUGUGAGCCCCGUCCAAGGACGUUAA 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/viral-c3039637/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/viral-c3039637/inputs/seq.fa: 1 curr_seq: _CUGUCAGGCCACCUUAAGCCACAGUACGGAAGAAGCUGUGCUGCCUGUGAGCCCCGUCCAAGGACGUUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUGUCAGGCCACCUUAAGCCACAGUACGGAAGAAGCUGUGCUGCCUGUGAGCCCCGUCCAAGGACGUUAA 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/viral-c3039637/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/viral-c3039637/inputs/seq.fa: 1 curr_seq: _CUGUCAGGCCACCUUAAGCCACAGUACGGAAGAAGCUGUGCUGCCUGUGAGCCCCGUCCAAGGACGUUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUGUCAGGCCACCUUAAGCCACAGUACGGAAGAAGCUGUGCUGCCUGUGAGCCCCGUCCAAGGACGUUAA 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/viral-c3039637/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/viral-c3039637/inputs/seq.fa: 1 curr_seq: _CUGUCAGGCCACCUUAAGCCACAGUACGGAAGAAGCUGUGCUGCCUGUGAGCCCCGUCCAAGGACGUUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUGUCAGGCCACCUUAAGCCACAGUACGGAAGAAGCUGUGCUGCCUGUGAGCCCCGUCCAAGGACGUUAA 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/viral-c3039637/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/viral-c3039637/inputs/seq.fa: 1 curr_seq: _CUGUCAGGCCACCUUAAGCCACAGUACGGAAGAAGCUGUGCUGCCUGUGAGCCCCGUCCAAGGACGUUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUGUCAGGCCACCUUAAGCCACAGUACGGAAGAAGCUGUGCUGCCUGUGAGCCCCGUCCAAGGACGUUAA 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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: -288.414769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.414769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.414769 (E_RNA) where: Base-Base interactions energy: -15.669 where: short stacking energy: -15.669 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -288.414769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.414769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.414769 (E_RNA) where: Base-Base interactions energy: -15.669 where: short stacking energy: -15.669 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -288.414769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.414769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.414769 (E_RNA) where: Base-Base interactions energy: -15.669 where: short stacking energy: -15.669 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -288.414769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.414769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.414769 (E_RNA) where: Base-Base interactions energy: -15.669 where: short stacking energy: -15.669 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -288.414769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.414769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.414769 (E_RNA) where: Base-Base interactions energy: -15.669 where: short stacking energy: -15.669 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -288.414769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.414769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.414769 (E_RNA) where: Base-Base interactions energy: -15.669 where: short stacking energy: -15.669 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -288.414769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.414769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.414769 (E_RNA) where: Base-Base interactions energy: -15.669 where: short stacking energy: -15.669 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -288.414769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.414769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.414769 (E_RNA) where: Base-Base interactions energy: -15.669 where: short stacking energy: -15.669 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -288.414769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.414769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.414769 (E_RNA) where: Base-Base interactions energy: -15.669 where: short stacking energy: -15.669 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -288.414769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.414769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.414769 (E_RNA) where: Base-Base interactions energy: -15.669 where: short stacking energy: -15.669 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -378.823560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.823560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.823560 (E_RNA) where: Base-Base interactions energy: -171.234 where: short stacking energy: -164.153 Base-Backbone interact. energy: -0.047 local terms energy: -207.542853 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -43.604 flat angles C4'-P-C4' energy: -46.072 flat angles P-C4'-P energy: -31.289 tors. eta vs tors. theta energy: -38.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -364.481073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.481073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.481073 (E_RNA) where: Base-Base interactions energy: -155.525 where: short stacking energy: -154.591 Base-Backbone interact. energy: -0.087 local terms energy: -208.869323 where: bonds (distance) C4'-P energy: -42.362 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -45.392 flat angles P-C4'-P energy: -36.279 tors. eta vs tors. theta energy: -39.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -360.240945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.240945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.240945 (E_RNA) where: Base-Base interactions energy: -156.212 where: short stacking energy: -156.143 Base-Backbone interact. energy: -0.356 local terms energy: -203.672116 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -43.423 flat angles C4'-P-C4' energy: -48.051 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -328.888801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.888801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.888801 (E_RNA) where: Base-Base interactions energy: -137.429 where: short stacking energy: -98.153 Base-Backbone interact. energy: -0.372 local terms energy: -191.087699 where: bonds (distance) C4'-P energy: -49.004 bonds (distance) P-C4' energy: -48.096 flat angles C4'-P-C4' energy: -51.441 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -13.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -291.520224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.520224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.520224 (E_RNA) where: Base-Base interactions energy: -121.451 where: short stacking energy: -106.401 Base-Backbone interact. energy: -0.130 local terms energy: -169.939152 where: bonds (distance) C4'-P energy: -47.334 bonds (distance) P-C4' energy: -43.097 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -17.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -314.229763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.229763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.229763 (E_RNA) where: Base-Base interactions energy: -155.755 where: short stacking energy: -107.679 Base-Backbone interact. energy: 0.504 local terms energy: -158.979247 where: bonds (distance) C4'-P energy: -41.938 bonds (distance) P-C4' energy: -33.858 flat angles C4'-P-C4' energy: -42.458 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -15.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -287.663304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.663304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.663304 (E_RNA) where: Base-Base interactions energy: -15.669 where: short stacking energy: -15.669 Base-Backbone interact. energy: -0.000 local terms energy: -271.994506 where: bonds (distance) C4'-P energy: -67.895 bonds (distance) P-C4' energy: -63.514 flat angles C4'-P-C4' energy: -50.811 flat angles P-C4'-P energy: -58.717 tors. eta vs tors. theta energy: -31.059 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: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -287.700546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.700546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.700546 (E_RNA) where: Base-Base interactions energy: -15.669 where: short stacking energy: -15.669 Base-Backbone interact. energy: -0.000 local terms energy: -272.031748 where: bonds (distance) C4'-P energy: -67.895 bonds (distance) P-C4' energy: -63.514 flat angles C4'-P-C4' energy: -50.811 flat angles P-C4'-P energy: -58.754 tors. eta vs tors. theta energy: -31.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -287.700546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.700546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.700546 (E_RNA) where: Base-Base interactions energy: -15.669 where: short stacking energy: -15.669 Base-Backbone interact. energy: -0.000 local terms energy: -272.031748 where: bonds (distance) C4'-P energy: -67.895 bonds (distance) P-C4' energy: -63.514 flat angles C4'-P-C4' energy: -50.811 flat angles P-C4'-P energy: -58.754 tors. eta vs tors. theta energy: -31.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -287.700546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.700546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.700546 (E_RNA) where: Base-Base interactions energy: -15.669 where: short stacking energy: -15.669 Base-Backbone interact. energy: -0.000 local terms energy: -272.031748 where: bonds (distance) C4'-P energy: -67.895 bonds (distance) P-C4' energy: -63.514 flat angles C4'-P-C4' energy: -50.811 flat angles P-C4'-P energy: -58.754 tors. eta vs tors. theta energy: -31.059 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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -414.299927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.299927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.299927 (E_RNA) where: Base-Base interactions energy: -194.843 where: short stacking energy: -159.375 Base-Backbone interact. energy: -0.020 local terms energy: -219.436553 where: bonds (distance) C4'-P energy: -49.267 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -54.278 flat angles P-C4'-P energy: -36.526 tors. eta vs tors. theta energy: -36.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -403.645893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.645893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.645893 (E_RNA) where: Base-Base interactions energy: -208.938 where: short stacking energy: -143.594 Base-Backbone interact. energy: -1.021 local terms energy: -193.686558 where: bonds (distance) C4'-P energy: -38.348 bonds (distance) P-C4' energy: -42.645 flat angles C4'-P-C4' energy: -46.736 flat angles P-C4'-P energy: -35.304 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: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -374.027050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.027050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.027050 (E_RNA) where: Base-Base interactions energy: -174.625 where: short stacking energy: -148.124 Base-Backbone interact. energy: -0.562 local terms energy: -198.840767 where: bonds (distance) C4'-P energy: -44.449 bonds (distance) P-C4' energy: -47.954 flat angles C4'-P-C4' energy: -37.541 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -37.193 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: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -379.114037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.114037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.114037 (E_RNA) where: Base-Base interactions energy: -186.612 where: short stacking energy: -127.741 Base-Backbone interact. energy: -0.839 local terms energy: -191.663246 where: bonds (distance) C4'-P energy: -44.166 bonds (distance) P-C4' energy: -51.590 flat angles C4'-P-C4' energy: -42.219 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -26.706 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: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -346.490019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.490019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.490019 (E_RNA) where: Base-Base interactions energy: -170.616 where: short stacking energy: -118.107 Base-Backbone interact. energy: -0.920 local terms energy: -174.954313 where: bonds (distance) C4'-P energy: -49.614 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -37.631 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -16.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -295.907640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.907640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.907640 (E_RNA) where: Base-Base interactions energy: -134.987 where: short stacking energy: -96.968 Base-Backbone interact. energy: 0.378 local terms energy: -161.298431 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -44.632 flat angles C4'-P-C4' energy: -37.838 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -16.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -232.862704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.862704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.862704 (E_RNA) where: Base-Base interactions energy: -86.490 where: short stacking energy: -81.173 Base-Backbone interact. energy: 2.409 local terms energy: -148.781720 where: bonds (distance) C4'-P energy: -40.098 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -37.146 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: 1.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -303.495790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.495790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.495790 (E_RNA) where: Base-Base interactions energy: -156.049 where: short stacking energy: -71.213 Base-Backbone interact. energy: -1.227 local terms energy: -146.219450 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -43.957 flat angles C4'-P-C4' energy: -45.223 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -5.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -216.021565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.021565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.021565 (E_RNA) where: Base-Base interactions energy: -89.153 where: short stacking energy: -86.017 Base-Backbone interact. energy: -0.667 local terms energy: -126.201447 where: bonds (distance) C4'-P energy: -36.684 bonds (distance) P-C4' energy: -32.966 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: 0.482 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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -198.619140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.619140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.619140 (E_RNA) where: Base-Base interactions energy: -71.971 where: short stacking energy: -42.959 Base-Backbone interact. energy: 1.535 local terms energy: -128.182900 where: bonds (distance) C4'-P energy: -47.826 bonds (distance) P-C4' energy: -42.741 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: 12.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -487.416140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.416140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.416140 (E_RNA) where: Base-Base interactions energy: -275.643 where: short stacking energy: -160.665 Base-Backbone interact. energy: -1.603 local terms energy: -210.169905 where: bonds (distance) C4'-P energy: -41.385 bonds (distance) P-C4' energy: -44.209 flat angles C4'-P-C4' energy: -47.212 flat angles P-C4'-P energy: -41.679 tors. eta vs tors. theta energy: -35.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -493.290037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.290037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.290037 (E_RNA) where: Base-Base interactions energy: -277.736 where: short stacking energy: -182.675 Base-Backbone interact. energy: -1.134 local terms energy: -214.419818 where: bonds (distance) C4'-P energy: -37.266 bonds (distance) P-C4' energy: -44.928 flat angles C4'-P-C4' energy: -47.319 flat angles P-C4'-P energy: -33.576 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -378.154062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.154062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.154062 (E_RNA) where: Base-Base interactions energy: -189.480 where: short stacking energy: -160.452 Base-Backbone interact. energy: 0.070 local terms energy: -188.743536 where: bonds (distance) C4'-P energy: -38.662 bonds (distance) P-C4' energy: -37.789 flat angles C4'-P-C4' energy: -42.228 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -40.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -375.280405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.280405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.280405 (E_RNA) where: Base-Base interactions energy: -189.647 where: short stacking energy: -136.614 Base-Backbone interact. energy: 0.173 local terms energy: -185.806779 where: bonds (distance) C4'-P energy: -46.268 bonds (distance) P-C4' energy: -37.005 flat angles C4'-P-C4' energy: -42.448 flat angles P-C4'-P energy: -31.635 tors. eta vs tors. theta energy: -28.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -343.472510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.472510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.472510 (E_RNA) where: Base-Base interactions energy: -181.951 where: short stacking energy: -109.590 Base-Backbone interact. energy: -0.446 local terms energy: -161.074568 where: bonds (distance) C4'-P energy: -35.185 bonds (distance) P-C4' energy: -39.085 flat angles C4'-P-C4' energy: -37.126 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -29.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -335.080084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.080084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.080084 (E_RNA) where: Base-Base interactions energy: -178.379 where: short stacking energy: -110.026 Base-Backbone interact. energy: -1.865 local terms energy: -154.835948 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -44.590 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -16.397 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: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -331.872026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.872026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.872026 (E_RNA) where: Base-Base interactions energy: -205.142 where: short stacking energy: -85.655 Base-Backbone interact. energy: -1.536 local terms energy: -125.194037 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -6.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -240.913461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.913461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.913461 (E_RNA) where: Base-Base interactions energy: -111.933 where: short stacking energy: -101.441 Base-Backbone interact. energy: -0.296 local terms energy: -128.684484 where: bonds (distance) C4'-P energy: -33.241 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -39.095 flat angles P-C4'-P energy: -21.135 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: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -212.849487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.849487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.849487 (E_RNA) where: Base-Base interactions energy: -82.783 where: short stacking energy: -59.597 Base-Backbone interact. energy: -0.601 local terms energy: -129.465492 where: bonds (distance) C4'-P energy: -36.785 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: 4.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -217.376377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.376377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.376377 (E_RNA) where: Base-Base interactions energy: -80.553 where: short stacking energy: -68.663 Base-Backbone interact. energy: -0.041 local terms energy: -136.782334 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -1.172 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: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -495.004844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.004844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.004844 (E_RNA) where: Base-Base interactions energy: -285.142 where: short stacking energy: -170.310 Base-Backbone interact. energy: 0.198 local terms energy: -210.061318 where: bonds (distance) C4'-P energy: -43.020 bonds (distance) P-C4' energy: -47.759 flat angles C4'-P-C4' energy: -51.957 flat angles P-C4'-P energy: -32.717 tors. eta vs tors. theta energy: -34.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -523.046632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.046632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.046632 (E_RNA) where: Base-Base interactions energy: -308.538 where: short stacking energy: -172.782 Base-Backbone interact. energy: -1.947 local terms energy: -212.561028 where: bonds (distance) C4'-P energy: -41.920 bonds (distance) P-C4' energy: -48.382 flat angles C4'-P-C4' energy: -53.201 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -39.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -365.448345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.448345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.448345 (E_RNA) where: Base-Base interactions energy: -174.920 where: short stacking energy: -139.209 Base-Backbone interact. energy: 5.335 local terms energy: -195.863538 where: bonds (distance) C4'-P energy: -44.152 bonds (distance) P-C4' energy: -49.563 flat angles C4'-P-C4' energy: -46.818 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -27.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -434.667892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.667892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.667892 (E_RNA) where: Base-Base interactions energy: -258.695 where: short stacking energy: -129.654 Base-Backbone interact. energy: 0.519 local terms energy: -176.492370 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -47.081 flat angles P-C4'-P energy: -32.101 tors. eta vs tors. theta energy: -15.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -353.907399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.907399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.907399 (E_RNA) where: Base-Base interactions energy: -173.206 where: short stacking energy: -117.222 Base-Backbone interact. energy: 0.658 local terms energy: -181.359711 where: bonds (distance) C4'-P energy: -36.499 bonds (distance) P-C4' energy: -44.882 flat angles C4'-P-C4' energy: -36.988 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -32.101 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: 5 Temperature: 1.150000 Total energy: -360.840164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.840164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.840164 (E_RNA) where: Base-Base interactions energy: -219.061 where: short stacking energy: -97.491 Base-Backbone interact. energy: -0.581 local terms energy: -141.198835 where: bonds (distance) C4'-P energy: -41.423 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -37.888 flat angles P-C4'-P energy: -19.843 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: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -376.748764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.748764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.748764 (E_RNA) where: Base-Base interactions energy: -204.151 where: short stacking energy: -101.210 Base-Backbone interact. energy: -2.367 local terms energy: -170.230469 where: bonds (distance) C4'-P energy: -40.568 bonds (distance) P-C4' energy: -49.950 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -17.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -247.386465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.386465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.386465 (E_RNA) where: Base-Base interactions energy: -95.867 where: short stacking energy: -78.057 Base-Backbone interact. energy: 0.752 local terms energy: -152.271025 where: bonds (distance) C4'-P energy: -39.300 bonds (distance) P-C4' energy: -47.736 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -8.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -235.684798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.684798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.684798 (E_RNA) where: Base-Base interactions energy: -92.850 where: short stacking energy: -86.786 Base-Backbone interact. energy: 0.024 local terms energy: -142.858741 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -39.739 flat angles C4'-P-C4' energy: -36.577 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -8.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -243.114675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.114675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.114675 (E_RNA) where: Base-Base interactions energy: -114.554 where: short stacking energy: -72.250 Base-Backbone interact. energy: 0.361 local terms energy: -128.921776 where: bonds (distance) C4'-P energy: -41.003 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: 4.007 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: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -565.189132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.189132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.189132 (E_RNA) where: Base-Base interactions energy: -350.160 where: short stacking energy: -190.269 Base-Backbone interact. energy: 0.697 local terms energy: -215.726362 where: bonds (distance) C4'-P energy: -38.228 bonds (distance) P-C4' energy: -52.242 flat angles C4'-P-C4' energy: -49.738 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -483.904963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.904963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.904963 (E_RNA) where: Base-Base interactions energy: -275.792 where: short stacking energy: -160.077 Base-Backbone interact. energy: 0.979 local terms energy: -209.091721 where: bonds (distance) C4'-P energy: -45.383 bonds (distance) P-C4' energy: -54.190 flat angles C4'-P-C4' energy: -42.918 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -36.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -535.363876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.363876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.363876 (E_RNA) where: Base-Base interactions energy: -344.616 where: short stacking energy: -148.099 Base-Backbone interact. energy: -0.929 local terms energy: -189.819490 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -44.147 flat angles C4'-P-C4' energy: -47.200 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -36.698 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: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -410.440690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.440690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.440690 (E_RNA) where: Base-Base interactions energy: -223.052 where: short stacking energy: -139.186 Base-Backbone interact. energy: -1.293 local terms energy: -186.096109 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -52.697 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -27.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -449.702761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.702761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.702761 (E_RNA) where: Base-Base interactions energy: -269.438 where: short stacking energy: -130.202 Base-Backbone interact. energy: -0.735 local terms energy: -179.530078 where: bonds (distance) C4'-P energy: -36.291 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -47.665 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -27.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -328.519641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.519641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.519641 (E_RNA) where: Base-Base interactions energy: -153.060 where: short stacking energy: -102.789 Base-Backbone interact. energy: 2.149 local terms energy: -177.609050 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -48.358 flat angles C4'-P-C4' energy: -40.212 flat angles P-C4'-P energy: -28.927 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: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -340.711646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.711646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.711646 (E_RNA) where: Base-Base interactions energy: -189.704 where: short stacking energy: -88.319 Base-Backbone interact. energy: -1.914 local terms energy: -149.093889 where: bonds (distance) C4'-P energy: -34.672 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -12.408 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: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -234.315962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.315962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.315962 (E_RNA) where: Base-Base interactions energy: -95.861 where: short stacking energy: -89.302 Base-Backbone interact. energy: -0.397 local terms energy: -138.057615 where: bonds (distance) C4'-P energy: -37.357 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -38.000 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -3.347 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: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -219.326140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.326140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.326140 (E_RNA) where: Base-Base interactions energy: -86.712 where: short stacking energy: -54.917 Base-Backbone interact. energy: 3.944 local terms energy: -136.558141 where: bonds (distance) C4'-P energy: -34.559 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -0.176 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: 6 Temperature: 1.350000 Total energy: -214.536916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.536916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.536916 (E_RNA) where: Base-Base interactions energy: -90.328 where: short stacking energy: -70.339 Base-Backbone interact. energy: -0.479 local terms energy: -123.729450 where: bonds (distance) C4'-P energy: -33.317 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -36.349 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: 2.470 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: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -564.839896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.839896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.839896 (E_RNA) where: Base-Base interactions energy: -350.193 where: short stacking energy: -175.831 Base-Backbone interact. energy: -1.258 local terms energy: -213.388911 where: bonds (distance) C4'-P energy: -41.947 bonds (distance) P-C4' energy: -47.851 flat angles C4'-P-C4' energy: -46.405 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -49.327 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: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -588.138217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.138217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.138217 (E_RNA) where: Base-Base interactions energy: -371.050 where: short stacking energy: -199.371 Base-Backbone interact. energy: -0.048 local terms energy: -217.040193 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -58.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -483.509785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.509785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.509785 (E_RNA) where: Base-Base interactions energy: -288.177 where: short stacking energy: -131.264 Base-Backbone interact. energy: -0.479 local terms energy: -194.854089 where: bonds (distance) C4'-P energy: -51.756 bonds (distance) P-C4' energy: -50.209 flat angles C4'-P-C4' energy: -43.293 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -30.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -462.027863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.027863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.027863 (E_RNA) where: Base-Base interactions energy: -291.958 where: short stacking energy: -134.796 Base-Backbone interact. energy: -2.013 local terms energy: -168.057714 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -38.446 flat angles C4'-P-C4' energy: -42.064 flat angles P-C4'-P energy: -29.439 tors. eta vs tors. theta energy: -22.107 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: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -402.605226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.605226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.605226 (E_RNA) where: Base-Base interactions energy: -233.418 where: short stacking energy: -126.778 Base-Backbone interact. energy: 1.266 local terms energy: -170.452934 where: bonds (distance) C4'-P energy: -34.476 bonds (distance) P-C4' energy: -39.455 flat angles C4'-P-C4' energy: -50.163 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -21.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -353.079796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.079796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.079796 (E_RNA) where: Base-Base interactions energy: -198.869 where: short stacking energy: -89.470 Base-Backbone interact. energy: -0.971 local terms energy: -153.239537 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -45.679 flat angles C4'-P-C4' energy: -40.350 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -4.662 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: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -232.435756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.435756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.435756 (E_RNA) where: Base-Base interactions energy: -111.554 where: short stacking energy: -80.390 Base-Backbone interact. energy: -0.835 local terms energy: -120.046750 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -35.257 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -4.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -219.591670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.591670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.591670 (E_RNA) where: Base-Base interactions energy: -89.985 where: short stacking energy: -67.450 Base-Backbone interact. energy: 2.059 local terms energy: -131.665595 where: bonds (distance) C4'-P energy: -40.081 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: 0.033 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: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -246.182331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.182331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.182331 (E_RNA) where: Base-Base interactions energy: -88.914 where: short stacking energy: -67.505 Base-Backbone interact. energy: -1.926 local terms energy: -155.342356 where: bonds (distance) C4'-P energy: -47.794 bonds (distance) P-C4' energy: -49.933 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -3.044 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: 7 Temperature: 1.350000 Total energy: -199.952536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.952536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.952536 (E_RNA) where: Base-Base interactions energy: -80.873 where: short stacking energy: -69.280 Base-Backbone interact. energy: -1.568 local terms energy: -117.510933 where: bonds (distance) C4'-P energy: -34.136 bonds (distance) P-C4' energy: -45.065 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: 0.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -596.368775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.368775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.368775 (E_RNA) where: Base-Base interactions energy: -372.159 where: short stacking energy: -188.565 Base-Backbone interact. energy: -0.165 local terms energy: -224.044185 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -49.992 flat angles C4'-P-C4' energy: -51.053 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -55.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -552.190480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.190480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.190480 (E_RNA) where: Base-Base interactions energy: -345.205 where: short stacking energy: -160.903 Base-Backbone interact. energy: -1.048 local terms energy: -205.937161 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -47.243 flat angles C4'-P-C4' energy: -44.122 flat angles P-C4'-P energy: -34.270 tors. eta vs tors. theta energy: -37.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -551.252078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.252078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.252078 (E_RNA) where: Base-Base interactions energy: -353.971 where: short stacking energy: -150.936 Base-Backbone interact. energy: -1.419 local terms energy: -195.862205 where: bonds (distance) C4'-P energy: -45.924 bonds (distance) P-C4' energy: -46.726 flat angles C4'-P-C4' energy: -46.324 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -28.218 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: 9 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -525.953757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.953757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.953757 (E_RNA) where: Base-Base interactions energy: -336.800 where: short stacking energy: -151.215 Base-Backbone interact. energy: -1.778 local terms energy: -187.375705 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -43.649 flat angles C4'-P-C4' energy: -46.293 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -34.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -416.903151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.903151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.903151 (E_RNA) where: Base-Base interactions energy: -241.029 where: short stacking energy: -131.875 Base-Backbone interact. energy: -1.340 local terms energy: -174.534348 where: bonds (distance) C4'-P energy: -41.573 bonds (distance) P-C4' energy: -44.672 flat angles C4'-P-C4' energy: -39.701 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -26.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -420.304170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.304170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.304170 (E_RNA) where: Base-Base interactions energy: -250.643 where: short stacking energy: -145.829 Base-Backbone interact. energy: -1.621 local terms energy: -168.040001 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -44.625 flat angles C4'-P-C4' energy: -40.943 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -34.397 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: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -308.124592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.124592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.124592 (E_RNA) where: Base-Base interactions energy: -163.860 where: short stacking energy: -118.361 Base-Backbone interact. energy: -0.134 local terms energy: -144.131263 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -38.298 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -13.909 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: 8 Temperature: 1.250000 Total energy: -287.494486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.494486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.494486 (E_RNA) where: Base-Base interactions energy: -144.651 where: short stacking energy: -90.493 Base-Backbone interact. energy: -0.740 local terms energy: -142.104405 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -49.862 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -2.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -225.636627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.636627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.636627 (E_RNA) where: Base-Base interactions energy: -101.419 where: short stacking energy: -58.749 Base-Backbone interact. energy: 0.812 local terms energy: -125.029445 where: bonds (distance) C4'-P energy: -35.923 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: 3.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -194.877516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.877516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.877516 (E_RNA) where: Base-Base interactions energy: -70.124 where: short stacking energy: -66.890 Base-Backbone interact. energy: -1.280 local terms energy: -123.473171 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -37.787 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: 3.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -609.861273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.861273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.861273 (E_RNA) where: Base-Base interactions energy: -377.473 where: short stacking energy: -197.154 Base-Backbone interact. energy: -0.808 local terms energy: -231.580227 where: bonds (distance) C4'-P energy: -46.260 bonds (distance) P-C4' energy: -42.313 flat angles C4'-P-C4' energy: -48.880 flat angles P-C4'-P energy: -33.600 tors. eta vs tors. theta energy: -60.527 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: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -543.789432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.789432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.789432 (E_RNA) where: Base-Base interactions energy: -362.857 where: short stacking energy: -133.982 Base-Backbone interact. energy: -1.415 local terms energy: -179.517009 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -38.858 flat angles C4'-P-C4' energy: -45.869 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -26.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -546.429004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.429004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.429004 (E_RNA) where: Base-Base interactions energy: -345.333 where: short stacking energy: -157.320 Base-Backbone interact. energy: -1.395 local terms energy: -199.700186 where: bonds (distance) C4'-P energy: -43.222 bonds (distance) P-C4' energy: -46.311 flat angles C4'-P-C4' energy: -49.194 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -37.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -564.335936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.335936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.335936 (E_RNA) where: Base-Base interactions energy: -368.985 where: short stacking energy: -166.834 Base-Backbone interact. energy: -1.682 local terms energy: -193.669558 where: bonds (distance) C4'-P energy: -36.401 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -42.984 flat angles P-C4'-P energy: -21.192 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: 5, replica: 6 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -417.571223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.571223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.571223 (E_RNA) where: Base-Base interactions energy: -231.303 where: short stacking energy: -137.361 Base-Backbone interact. energy: 0.495 local terms energy: -186.763028 where: bonds (distance) C4'-P energy: -45.205 bonds (distance) P-C4' energy: -40.244 flat angles C4'-P-C4' energy: -51.335 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -19.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -469.444086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.444086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.444086 (E_RNA) where: Base-Base interactions energy: -262.222 where: short stacking energy: -130.269 Base-Backbone interact. energy: 0.614 local terms energy: -207.836248 where: bonds (distance) C4'-P energy: -41.981 bonds (distance) P-C4' energy: -41.718 flat angles C4'-P-C4' energy: -47.102 flat angles P-C4'-P energy: -35.015 tors. eta vs tors. theta energy: -42.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -292.550051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.550051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.550051 (E_RNA) where: Base-Base interactions energy: -153.763 where: short stacking energy: -90.650 Base-Backbone interact. energy: -1.643 local terms energy: -137.143758 where: bonds (distance) C4'-P energy: -43.032 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -4.509 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: 9 Temperature: 1.250000 Total energy: -322.158273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.158273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.158273 (E_RNA) where: Base-Base interactions energy: -165.380 where: short stacking energy: -96.031 Base-Backbone interact. energy: 1.202 local terms energy: -157.979392 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -47.870 flat angles C4'-P-C4' energy: -39.088 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -11.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -230.030391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.030391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.030391 (E_RNA) where: Base-Base interactions energy: -95.511 where: short stacking energy: -72.718 Base-Backbone interact. energy: 1.821 local terms energy: -136.340527 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: -19.471 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: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -194.182673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.182673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.182673 (E_RNA) where: Base-Base interactions energy: -65.582 where: short stacking energy: -57.332 Base-Backbone interact. energy: -1.437 local terms energy: -127.163617 where: bonds (distance) C4'-P energy: -39.917 bonds (distance) P-C4' energy: -36.817 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: 3.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -571.693766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.693766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.693766 (E_RNA) where: Base-Base interactions energy: -361.770 where: short stacking energy: -192.173 Base-Backbone interact. energy: -3.468 local terms energy: -206.456135 where: bonds (distance) C4'-P energy: -40.529 bonds (distance) P-C4' energy: -41.786 flat angles C4'-P-C4' energy: -50.876 flat angles P-C4'-P energy: -29.194 tors. eta vs tors. theta energy: -44.071 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: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -575.242395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.242395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.242395 (E_RNA) where: Base-Base interactions energy: -367.020 where: short stacking energy: -186.831 Base-Backbone interact. energy: 1.215 local terms energy: -209.437650 where: bonds (distance) C4'-P energy: -41.818 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -42.241 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -60.972 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: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -523.675480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.675480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.675480 (E_RNA) where: Base-Base interactions energy: -322.892 where: short stacking energy: -166.791 Base-Backbone interact. energy: 0.683 local terms energy: -201.466573 where: bonds (distance) C4'-P energy: -42.805 bonds (distance) P-C4' energy: -38.194 flat angles C4'-P-C4' energy: -51.450 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -43.093 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: 4, replica: 9 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -545.393643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.393643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.393643 (E_RNA) where: Base-Base interactions energy: -358.285 where: short stacking energy: -159.120 Base-Backbone interact. energy: -0.170 local terms energy: -186.939156 where: bonds (distance) C4'-P energy: -36.848 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -37.804 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -34.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -433.538496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.538496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.538496 (E_RNA) where: Base-Base interactions energy: -242.294 where: short stacking energy: -132.509 Base-Backbone interact. energy: -0.865 local terms energy: -190.380280 where: bonds (distance) C4'-P energy: -48.416 bonds (distance) P-C4' energy: -47.434 flat angles C4'-P-C4' energy: -42.256 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -23.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -431.377224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.377224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.377224 (E_RNA) where: Base-Base interactions energy: -264.334 where: short stacking energy: -122.179 Base-Backbone interact. energy: -0.171 local terms energy: -166.872106 where: bonds (distance) C4'-P energy: -39.783 bonds (distance) P-C4' energy: -40.979 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -29.245 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: 4 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -324.005820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.005820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.005820 (E_RNA) where: Base-Base interactions energy: -164.262 where: short stacking energy: -83.271 Base-Backbone interact. energy: -0.064 local terms energy: -159.679837 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -47.910 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -9.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -284.198944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.198944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.198944 (E_RNA) where: Base-Base interactions energy: -135.000 where: short stacking energy: -64.885 Base-Backbone interact. energy: -0.866 local terms energy: -148.332500 where: bonds (distance) C4'-P energy: -46.340 bonds (distance) P-C4' energy: -40.441 flat angles C4'-P-C4' energy: -39.346 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -7.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -303.398647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.398647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.398647 (E_RNA) where: Base-Base interactions energy: -171.062 where: short stacking energy: -101.901 Base-Backbone interact. energy: 1.666 local terms energy: -134.003089 where: bonds (distance) C4'-P energy: -37.806 bonds (distance) P-C4' energy: -37.074 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -3.729 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: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -209.826045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.826045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.826045 (E_RNA) where: Base-Base interactions energy: -80.046 where: short stacking energy: -58.602 Base-Backbone interact. energy: 0.270 local terms energy: -130.050320 where: bonds (distance) C4'-P energy: -36.725 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: 1.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -610.390611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.390611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.390611 (E_RNA) where: Base-Base interactions energy: -408.471 where: short stacking energy: -189.825 Base-Backbone interact. energy: -1.294 local terms energy: -200.625201 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -39.890 flat angles C4'-P-C4' energy: -47.930 flat angles P-C4'-P energy: -37.502 tors. eta vs tors. theta energy: -43.473 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: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -562.816579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.816579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.816579 (E_RNA) where: Base-Base interactions energy: -351.863 where: short stacking energy: -171.924 Base-Backbone interact. energy: -1.109 local terms energy: -209.845182 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -41.945 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -32.951 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -496.821682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.821682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.821682 (E_RNA) where: Base-Base interactions energy: -311.521 where: short stacking energy: -133.682 Base-Backbone interact. energy: -1.502 local terms energy: -183.798435 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -49.719 flat angles C4'-P-C4' energy: -39.667 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -35.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -556.106957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.106957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.106957 (E_RNA) where: Base-Base interactions energy: -371.938 where: short stacking energy: -151.947 Base-Backbone interact. energy: 0.781 local terms energy: -184.950167 where: bonds (distance) C4'-P energy: -37.883 bonds (distance) P-C4' energy: -49.337 flat angles C4'-P-C4' energy: -44.001 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -25.562 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: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -445.571291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.571291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.571291 (E_RNA) where: Base-Base interactions energy: -273.678 where: short stacking energy: -122.749 Base-Backbone interact. energy: 4.395 local terms energy: -176.288009 where: bonds (distance) C4'-P energy: -41.445 bonds (distance) P-C4' energy: -46.508 flat angles C4'-P-C4' energy: -36.817 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -27.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -429.727615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.727615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.727615 (E_RNA) where: Base-Base interactions energy: -257.276 where: short stacking energy: -129.605 Base-Backbone interact. energy: 1.239 local terms energy: -173.690037 where: bonds (distance) C4'-P energy: -42.675 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -25.650 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: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -337.609601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.609601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.609601 (E_RNA) where: Base-Base interactions energy: -198.710 where: short stacking energy: -100.314 Base-Backbone interact. energy: 0.219 local terms energy: -139.118462 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -36.626 flat angles C4'-P-C4' energy: -38.048 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -10.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -332.726014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.726014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.726014 (E_RNA) where: Base-Base interactions energy: -180.088 where: short stacking energy: -94.238 Base-Backbone interact. energy: -0.549 local terms energy: -152.089214 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -44.082 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -9.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -209.806141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.806141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.806141 (E_RNA) where: Base-Base interactions energy: -76.921 where: short stacking energy: -52.456 Base-Backbone interact. energy: 1.499 local terms energy: -134.384861 where: bonds (distance) C4'-P energy: -38.033 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: 7.047 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: 11 Temperature: 1.350000 Total energy: -199.514591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.514591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.514591 (E_RNA) where: Base-Base interactions energy: -88.815 where: short stacking energy: -78.607 Base-Backbone interact. energy: -0.267 local terms energy: -110.432116 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -40.024 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -6.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -628.900857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.900857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.900857 (E_RNA) where: Base-Base interactions energy: -420.871 where: short stacking energy: -175.822 Base-Backbone interact. energy: -1.276 local terms energy: -206.753536 where: bonds (distance) C4'-P energy: -42.738 bonds (distance) P-C4' energy: -49.619 flat angles C4'-P-C4' energy: -45.075 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -38.411 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: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -565.024765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.024765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.024765 (E_RNA) where: Base-Base interactions energy: -339.108 where: short stacking energy: -178.809 Base-Backbone interact. energy: -0.317 local terms energy: -225.599479 where: bonds (distance) C4'-P energy: -49.705 bonds (distance) P-C4' energy: -47.517 flat angles C4'-P-C4' energy: -51.716 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -49.051 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: 3, replica: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -613.788665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.788665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.788665 (E_RNA) where: Base-Base interactions energy: -391.491 where: short stacking energy: -182.928 Base-Backbone interact. energy: -1.322 local terms energy: -220.976267 where: bonds (distance) C4'-P energy: -45.949 bonds (distance) P-C4' energy: -47.378 flat angles C4'-P-C4' energy: -43.164 flat angles P-C4'-P energy: -38.267 tors. eta vs tors. theta energy: -46.218 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: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -457.503593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.503593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.503593 (E_RNA) where: Base-Base interactions energy: -258.260 where: short stacking energy: -144.563 Base-Backbone interact. energy: -0.426 local terms energy: -198.817629 where: bonds (distance) C4'-P energy: -43.796 bonds (distance) P-C4' energy: -41.762 flat angles C4'-P-C4' energy: -53.543 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -34.567 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: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -449.905292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.905292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.905292 (E_RNA) where: Base-Base interactions energy: -277.725 where: short stacking energy: -133.597 Base-Backbone interact. energy: -0.512 local terms energy: -171.669138 where: bonds (distance) C4'-P energy: -44.692 bonds (distance) P-C4' energy: -42.011 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -28.917 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: 6, replica: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -408.934041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.934041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.934041 (E_RNA) where: Base-Base interactions energy: -244.973 where: short stacking energy: -133.386 Base-Backbone interact. energy: -0.589 local terms energy: -163.371887 where: bonds (distance) C4'-P energy: -39.747 bonds (distance) P-C4' energy: -37.144 flat angles C4'-P-C4' energy: -38.856 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -26.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -373.150863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.150863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.150863 (E_RNA) where: Base-Base interactions energy: -207.803 where: short stacking energy: -118.256 Base-Backbone interact. energy: -0.920 local terms energy: -164.428123 where: bonds (distance) C4'-P energy: -35.757 bonds (distance) P-C4' energy: -36.013 flat angles C4'-P-C4' energy: -48.494 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -25.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -291.629908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.629908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.629908 (E_RNA) where: Base-Base interactions energy: -146.577 where: short stacking energy: -95.363 Base-Backbone interact. energy: 2.045 local terms energy: -147.098065 where: bonds (distance) C4'-P energy: -42.202 bonds (distance) P-C4' energy: -49.640 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -3.875 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: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -225.423779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.423779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.423779 (E_RNA) where: Base-Base interactions energy: -102.170 where: short stacking energy: -60.117 Base-Backbone interact. energy: -0.373 local terms energy: -122.880581 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -36.926 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: 6.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -205.628269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.628269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.628269 (E_RNA) where: Base-Base interactions energy: -64.080 where: short stacking energy: -53.372 Base-Backbone interact. energy: -0.421 local terms energy: -141.126851 where: bonds (distance) C4'-P energy: -43.258 bonds (distance) P-C4' energy: -37.033 flat angles C4'-P-C4' energy: -40.780 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: 8.067 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: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -625.420561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.420561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.420561 (E_RNA) where: Base-Base interactions energy: -426.583 where: short stacking energy: -183.869 Base-Backbone interact. energy: 0.616 local terms energy: -199.453817 where: bonds (distance) C4'-P energy: -42.236 bonds (distance) P-C4' energy: -43.028 flat angles C4'-P-C4' energy: -46.219 flat angles P-C4'-P energy: -30.841 tors. eta vs tors. theta energy: -37.129 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: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -613.503052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.503052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.503052 (E_RNA) where: Base-Base interactions energy: -395.573 where: short stacking energy: -181.988 Base-Backbone interact. energy: 0.637 local terms energy: -218.567232 where: bonds (distance) C4'-P energy: -46.248 bonds (distance) P-C4' energy: -50.010 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -556.875796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.875796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.875796 (E_RNA) where: Base-Base interactions energy: -358.284 where: short stacking energy: -168.600 Base-Backbone interact. energy: -1.593 local terms energy: -196.998137 where: bonds (distance) C4'-P energy: -39.680 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -42.827 flat angles P-C4'-P energy: -30.312 tors. eta vs tors. theta energy: -40.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -474.937612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.937612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.937612 (E_RNA) where: Base-Base interactions energy: -272.247 where: short stacking energy: -147.357 Base-Backbone interact. energy: -1.065 local terms energy: -201.625217 where: bonds (distance) C4'-P energy: -47.102 bonds (distance) P-C4' energy: -46.799 flat angles C4'-P-C4' energy: -50.538 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -27.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -395.422375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.422375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.422375 (E_RNA) where: Base-Base interactions energy: -209.519 where: short stacking energy: -144.640 Base-Backbone interact. energy: -0.195 local terms energy: -185.707609 where: bonds (distance) C4'-P energy: -35.746 bonds (distance) P-C4' energy: -44.997 flat angles C4'-P-C4' energy: -39.102 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -40.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -437.553537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.553537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.553537 (E_RNA) where: Base-Base interactions energy: -245.086 where: short stacking energy: -137.994 Base-Backbone interact. energy: -1.610 local terms energy: -190.856958 where: bonds (distance) C4'-P energy: -42.039 bonds (distance) P-C4' energy: -48.076 flat angles C4'-P-C4' energy: -44.443 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -31.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -334.485896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.485896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.485896 (E_RNA) where: Base-Base interactions energy: -180.783 where: short stacking energy: -107.498 Base-Backbone interact. energy: 3.321 local terms energy: -157.024142 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -43.148 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -11.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -284.192781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.192781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.192781 (E_RNA) where: Base-Base interactions energy: -143.827 where: short stacking energy: -84.585 Base-Backbone interact. energy: -0.676 local terms energy: -139.689807 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -43.013 flat angles C4'-P-C4' energy: -36.595 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -5.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -219.375818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.375818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.375818 (E_RNA) where: Base-Base interactions energy: -85.946 where: short stacking energy: -58.736 Base-Backbone interact. energy: -0.576 local terms energy: -132.853826 where: bonds (distance) C4'-P energy: -43.420 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: 18.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -199.914873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.914873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.914873 (E_RNA) where: Base-Base interactions energy: -93.912 where: short stacking energy: -46.067 Base-Backbone interact. energy: -0.109 local terms energy: -105.894163 where: bonds (distance) C4'-P energy: -40.195 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: 11.161 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: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -641.463625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.463625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.463625 (E_RNA) where: Base-Base interactions energy: -428.591 where: short stacking energy: -198.370 Base-Backbone interact. energy: -0.816 local terms energy: -212.056399 where: bonds (distance) C4'-P energy: -38.252 bonds (distance) P-C4' energy: -45.879 flat angles C4'-P-C4' energy: -48.644 flat angles P-C4'-P energy: -32.952 tors. eta vs tors. theta energy: -46.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -602.680922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.680922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.680922 (E_RNA) where: Base-Base interactions energy: -407.784 where: short stacking energy: -154.040 Base-Backbone interact. energy: -1.951 local terms energy: -192.945490 where: bonds (distance) C4'-P energy: -44.507 bonds (distance) P-C4' energy: -45.840 flat angles C4'-P-C4' energy: -42.745 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -519.125087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.125087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.125087 (E_RNA) where: Base-Base interactions energy: -331.391 where: short stacking energy: -141.635 Base-Backbone interact. energy: -1.010 local terms energy: -186.723898 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -45.166 flat angles C4'-P-C4' energy: -38.519 flat angles P-C4'-P energy: -31.676 tors. eta vs tors. theta energy: -32.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -559.478527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.478527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.478527 (E_RNA) where: Base-Base interactions energy: -350.325 where: short stacking energy: -161.308 Base-Backbone interact. energy: -2.137 local terms energy: -207.016140 where: bonds (distance) C4'-P energy: -39.164 bonds (distance) P-C4' energy: -48.433 flat angles C4'-P-C4' energy: -56.801 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -37.889 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: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -474.012409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.012409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.012409 (E_RNA) where: Base-Base interactions energy: -297.612 where: short stacking energy: -149.168 Base-Backbone interact. energy: -0.489 local terms energy: -175.912165 where: bonds (distance) C4'-P energy: -45.622 bonds (distance) P-C4' energy: -36.577 flat angles C4'-P-C4' energy: -42.139 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -27.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -364.077357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.077357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.077357 (E_RNA) where: Base-Base interactions energy: -184.976 where: short stacking energy: -114.116 Base-Backbone interact. energy: -0.782 local terms energy: -178.318883 where: bonds (distance) C4'-P energy: -48.770 bonds (distance) P-C4' energy: -42.009 flat angles C4'-P-C4' energy: -38.755 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -24.104 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: 14 Temperature: 1.200000 Total energy: -322.302436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.302436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.302436 (E_RNA) where: Base-Base interactions energy: -164.826 where: short stacking energy: -108.542 Base-Backbone interact. energy: -1.262 local terms energy: -156.213926 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -48.371 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -16.520 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: 14 Temperature: 1.250000 Total energy: -387.027595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.027595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.027595 (E_RNA) where: Base-Base interactions energy: -241.768 where: short stacking energy: -108.245 Base-Backbone interact. energy: -0.921 local terms energy: -144.338873 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -39.408 flat angles C4'-P-C4' energy: -37.850 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -12.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -212.042620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.042620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.042620 (E_RNA) where: Base-Base interactions energy: -83.151 where: short stacking energy: -63.090 Base-Backbone interact. energy: 0.958 local terms energy: -129.849612 where: bonds (distance) C4'-P energy: -44.381 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -3.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -205.833683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.833683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.833683 (E_RNA) where: Base-Base interactions energy: -76.875 where: short stacking energy: -41.947 Base-Backbone interact. energy: 1.436 local terms energy: -130.395541 where: bonds (distance) C4'-P energy: -35.586 bonds (distance) P-C4' energy: -45.259 flat angles C4'-P-C4' energy: -36.925 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: 4.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -658.257676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.257676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.257676 (E_RNA) where: Base-Base interactions energy: -438.630 where: short stacking energy: -204.488 Base-Backbone interact. energy: -1.107 local terms energy: -218.520650 where: bonds (distance) C4'-P energy: -39.481 bonds (distance) P-C4' energy: -53.174 flat angles C4'-P-C4' energy: -44.464 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -53.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -610.402562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.402562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.402562 (E_RNA) where: Base-Base interactions energy: -405.705 where: short stacking energy: -161.175 Base-Backbone interact. energy: -3.022 local terms energy: -201.676173 where: bonds (distance) C4'-P energy: -41.389 bonds (distance) P-C4' energy: -47.832 flat angles C4'-P-C4' energy: -46.282 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -38.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -574.223830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.223830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.223830 (E_RNA) where: Base-Base interactions energy: -351.287 where: short stacking energy: -151.136 Base-Backbone interact. energy: -0.560 local terms energy: -222.377075 where: bonds (distance) C4'-P energy: -49.453 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -46.155 flat angles P-C4'-P energy: -36.735 tors. eta vs tors. theta energy: -46.058 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: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -559.693374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.693374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.693374 (E_RNA) where: Base-Base interactions energy: -372.640 where: short stacking energy: -186.630 Base-Backbone interact. energy: 1.006 local terms energy: -188.059171 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -40.136 flat angles C4'-P-C4' energy: -43.059 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -452.433656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.433656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.433656 (E_RNA) where: Base-Base interactions energy: -269.775 where: short stacking energy: -149.199 Base-Backbone interact. energy: -0.461 local terms energy: -182.197352 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -38.027 flat angles C4'-P-C4' energy: -44.939 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -32.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -444.702224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.702224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.702224 (E_RNA) where: Base-Base interactions energy: -257.283 where: short stacking energy: -130.910 Base-Backbone interact. energy: -0.430 local terms energy: -186.988466 where: bonds (distance) C4'-P energy: -40.724 bonds (distance) P-C4' energy: -42.233 flat angles C4'-P-C4' energy: -43.482 flat angles P-C4'-P energy: -35.177 tors. eta vs tors. theta energy: -25.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -315.065827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.065827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.065827 (E_RNA) where: Base-Base interactions energy: -175.369 where: short stacking energy: -111.153 Base-Backbone interact. energy: 2.870 local terms energy: -142.566987 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -40.761 flat angles P-C4'-P energy: -29.987 tors. eta vs tors. theta energy: -11.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -419.270929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.270929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.270929 (E_RNA) where: Base-Base interactions energy: -245.280 where: short stacking energy: -106.775 Base-Backbone interact. energy: -0.365 local terms energy: -173.626266 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -38.942 flat angles C4'-P-C4' energy: -39.762 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -22.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -218.802471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.802471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.802471 (E_RNA) where: Base-Base interactions energy: -89.921 where: short stacking energy: -58.539 Base-Backbone interact. energy: -0.333 local terms energy: -128.547856 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -36.412 flat angles C4'-P-C4' energy: -40.654 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: 3.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -195.964786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.964786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.964786 (E_RNA) where: Base-Base interactions energy: -77.265 where: short stacking energy: -55.468 Base-Backbone interact. energy: -1.343 local terms energy: -117.356964 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -38.979 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: 2.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -641.022924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.022924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.022924 (E_RNA) where: Base-Base interactions energy: -399.487 where: short stacking energy: -198.674 Base-Backbone interact. energy: -0.871 local terms energy: -240.665419 where: bonds (distance) C4'-P energy: -51.561 bonds (distance) P-C4' energy: -48.942 flat angles C4'-P-C4' energy: -56.149 flat angles P-C4'-P energy: -29.081 tors. eta vs tors. theta energy: -54.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -634.463377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.463377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.463377 (E_RNA) where: Base-Base interactions energy: -418.882 where: short stacking energy: -156.000 Base-Backbone interact. energy: -2.143 local terms energy: -213.437575 where: bonds (distance) C4'-P energy: -50.711 bonds (distance) P-C4' energy: -53.433 flat angles C4'-P-C4' energy: -43.118 flat angles P-C4'-P energy: -30.286 tors. eta vs tors. theta energy: -35.890 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: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -590.153167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.153167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.153167 (E_RNA) where: Base-Base interactions energy: -398.765 where: short stacking energy: -156.874 Base-Backbone interact. energy: -1.268 local terms energy: -190.120154 where: bonds (distance) C4'-P energy: -47.514 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -35.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -529.930861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.930861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.930861 (E_RNA) where: Base-Base interactions energy: -334.285 where: short stacking energy: -158.925 Base-Backbone interact. energy: -1.118 local terms energy: -194.528020 where: bonds (distance) C4'-P energy: -49.859 bonds (distance) P-C4' energy: -36.781 flat angles C4'-P-C4' energy: -43.127 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -38.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -444.088787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.088787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.088787 (E_RNA) where: Base-Base interactions energy: -267.436 where: short stacking energy: -141.895 Base-Backbone interact. energy: -0.529 local terms energy: -176.123169 where: bonds (distance) C4'-P energy: -39.047 bonds (distance) P-C4' energy: -41.898 flat angles C4'-P-C4' energy: -36.139 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -28.640 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: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -425.195066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.195066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.195066 (E_RNA) where: Base-Base interactions energy: -240.025 where: short stacking energy: -136.848 Base-Backbone interact. energy: -1.151 local terms energy: -184.019519 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -41.650 flat angles C4'-P-C4' energy: -46.925 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -29.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -448.515167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.515167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.515167 (E_RNA) where: Base-Base interactions energy: -277.616 where: short stacking energy: -138.545 Base-Backbone interact. energy: -1.063 local terms energy: -169.835838 where: bonds (distance) C4'-P energy: -42.843 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -38.519 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -23.559 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: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -291.527878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.527878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.527878 (E_RNA) where: Base-Base interactions energy: -156.165 where: short stacking energy: -101.149 Base-Backbone interact. energy: 0.884 local terms energy: -136.246240 where: bonds (distance) C4'-P energy: -42.950 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -7.716 tors. eta vs tors. theta energy: -11.214 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: 9, replica: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -244.479765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.479765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.479765 (E_RNA) where: Base-Base interactions energy: -110.414 where: short stacking energy: -75.650 Base-Backbone interact. energy: 1.039 local terms energy: -135.104835 where: bonds (distance) C4'-P energy: -40.155 bonds (distance) P-C4' energy: -42.580 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -8.749 tors. eta vs tors. theta energy: -6.325 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: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -242.763514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.763514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.763514 (E_RNA) where: Base-Base interactions energy: -114.473 where: short stacking energy: -62.545 Base-Backbone interact. energy: -0.432 local terms energy: -127.858990 where: bonds (distance) C4'-P energy: -36.731 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: 5.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -656.664735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.664735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.664735 (E_RNA) where: Base-Base interactions energy: -436.595 where: short stacking energy: -197.975 Base-Backbone interact. energy: -0.574 local terms energy: -219.494839 where: bonds (distance) C4'-P energy: -45.296 bonds (distance) P-C4' energy: -45.859 flat angles C4'-P-C4' energy: -46.379 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: -52.465 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: 17 Temperature: 0.950000 Total energy: -640.041843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.041843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.041843 (E_RNA) where: Base-Base interactions energy: -419.318 where: short stacking energy: -194.070 Base-Backbone interact. energy: 0.150 local terms energy: -220.874701 where: bonds (distance) C4'-P energy: -39.410 bonds (distance) P-C4' energy: -47.980 flat angles C4'-P-C4' energy: -50.045 flat angles P-C4'-P energy: -35.815 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -621.279742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.279742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.279742 (E_RNA) where: Base-Base interactions energy: -407.876 where: short stacking energy: -175.357 Base-Backbone interact. energy: -2.454 local terms energy: -210.949350 where: bonds (distance) C4'-P energy: -42.817 bonds (distance) P-C4' energy: -45.271 flat angles C4'-P-C4' energy: -48.472 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -47.686 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: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -517.292489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.292489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.292489 (E_RNA) where: Base-Base interactions energy: -324.805 where: short stacking energy: -159.620 Base-Backbone interact. energy: -0.034 local terms energy: -192.453063 where: bonds (distance) C4'-P energy: -42.912 bonds (distance) P-C4' energy: -46.308 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -43.685 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: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -455.431196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.431196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.431196 (E_RNA) where: Base-Base interactions energy: -274.575 where: short stacking energy: -144.077 Base-Backbone interact. energy: 0.158 local terms energy: -181.014808 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -41.591 flat angles C4'-P-C4' energy: -45.165 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -30.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -452.928722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.928722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.928722 (E_RNA) where: Base-Base interactions energy: -288.610 where: short stacking energy: -150.542 Base-Backbone interact. energy: 1.131 local terms energy: -165.449818 where: bonds (distance) C4'-P energy: -36.516 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -39.631 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -27.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -433.542272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.542272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.542272 (E_RNA) where: Base-Base interactions energy: -270.868 where: short stacking energy: -126.694 Base-Backbone interact. energy: -0.780 local terms energy: -161.893949 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -36.059 flat angles C4'-P-C4' energy: -40.847 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -26.616 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: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -295.778397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.778397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.778397 (E_RNA) where: Base-Base interactions energy: -146.761 where: short stacking energy: -80.361 Base-Backbone interact. energy: 0.420 local terms energy: -149.437612 where: bonds (distance) C4'-P energy: -40.828 bonds (distance) P-C4' energy: -46.599 flat angles C4'-P-C4' energy: -40.450 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: 2.332 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: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -212.144968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.144968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.144968 (E_RNA) where: Base-Base interactions energy: -76.700 where: short stacking energy: -67.796 Base-Backbone interact. energy: -0.649 local terms energy: -134.795439 where: bonds (distance) C4'-P energy: -39.170 bonds (distance) P-C4' energy: -34.854 flat angles C4'-P-C4' energy: -40.437 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -0.860 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: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -224.127188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.127188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.127188 (E_RNA) where: Base-Base interactions energy: -115.477 where: short stacking energy: -81.036 Base-Backbone interact. energy: 0.903 local terms energy: -109.554034 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -35.296 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -4.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -656.003015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.003015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.003015 (E_RNA) where: Base-Base interactions energy: -434.936 where: short stacking energy: -204.641 Base-Backbone interact. energy: -0.674 local terms energy: -220.392572 where: bonds (distance) C4'-P energy: -48.754 bonds (distance) P-C4' energy: -47.402 flat angles C4'-P-C4' energy: -47.380 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -51.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -641.977774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.977774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.977774 (E_RNA) where: Base-Base interactions energy: -445.230 where: short stacking energy: -199.066 Base-Backbone interact. energy: -1.561 local terms energy: -195.186418 where: bonds (distance) C4'-P energy: -33.977 bonds (distance) P-C4' energy: -43.363 flat angles C4'-P-C4' energy: -43.816 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -52.390 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: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -623.208950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.208950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.208950 (E_RNA) where: Base-Base interactions energy: -404.372 where: short stacking energy: -198.839 Base-Backbone interact. energy: -1.492 local terms energy: -217.344681 where: bonds (distance) C4'-P energy: -42.032 bonds (distance) P-C4' energy: -44.410 flat angles C4'-P-C4' energy: -45.432 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -58.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -481.063069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.063069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.063069 (E_RNA) where: Base-Base interactions energy: -282.921 where: short stacking energy: -146.212 Base-Backbone interact. energy: -0.590 local terms energy: -197.552572 where: bonds (distance) C4'-P energy: -47.625 bonds (distance) P-C4' energy: -45.634 flat angles C4'-P-C4' energy: -43.767 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -31.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -517.212738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.212738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.212738 (E_RNA) where: Base-Base interactions energy: -328.054 where: short stacking energy: -146.704 Base-Backbone interact. energy: -2.399 local terms energy: -186.759439 where: bonds (distance) C4'-P energy: -39.710 bonds (distance) P-C4' energy: -43.075 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: -32.947 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: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -430.627860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.627860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.627860 (E_RNA) where: Base-Base interactions energy: -252.223 where: short stacking energy: -126.814 Base-Backbone interact. energy: -1.559 local terms energy: -176.846492 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -51.992 flat angles C4'-P-C4' energy: -38.444 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -26.944 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: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -308.837963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.837963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.837963 (E_RNA) where: Base-Base interactions energy: -156.269 where: short stacking energy: -109.455 Base-Backbone interact. energy: -1.240 local terms energy: -151.328868 where: bonds (distance) C4'-P energy: -37.139 bonds (distance) P-C4' energy: -40.926 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -15.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -386.364086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.364086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.364086 (E_RNA) where: Base-Base interactions energy: -223.613 where: short stacking energy: -102.832 Base-Backbone interact. energy: -1.144 local terms energy: -161.607119 where: bonds (distance) C4'-P energy: -36.871 bonds (distance) P-C4' energy: -39.584 flat angles C4'-P-C4' energy: -46.894 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -9.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -220.053121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.053121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.053121 (E_RNA) where: Base-Base interactions energy: -88.336 where: short stacking energy: -82.592 Base-Backbone interact. energy: -0.648 local terms energy: -131.068550 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -39.058 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -3.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -199.409641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.409641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.409641 (E_RNA) where: Base-Base interactions energy: -72.256 where: short stacking energy: -67.854 Base-Backbone interact. energy: 2.743 local terms energy: -129.896358 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -3.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -672.435868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.435868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.435868 (E_RNA) where: Base-Base interactions energy: -442.618 where: short stacking energy: -206.357 Base-Backbone interact. energy: -0.760 local terms energy: -229.057836 where: bonds (distance) C4'-P energy: -41.358 bonds (distance) P-C4' energy: -46.978 flat angles C4'-P-C4' energy: -51.304 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -58.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -645.758723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.758723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.758723 (E_RNA) where: Base-Base interactions energy: -430.616 where: short stacking energy: -200.475 Base-Backbone interact. energy: -1.109 local terms energy: -214.033172 where: bonds (distance) C4'-P energy: -41.628 bonds (distance) P-C4' energy: -47.184 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -51.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -605.964364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.964364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.964364 (E_RNA) where: Base-Base interactions energy: -400.435 where: short stacking energy: -164.060 Base-Backbone interact. energy: -3.186 local terms energy: -202.343636 where: bonds (distance) C4'-P energy: -45.197 bonds (distance) P-C4' energy: -43.092 flat angles C4'-P-C4' energy: -43.581 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -45.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -552.456620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.456620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.456620 (E_RNA) where: Base-Base interactions energy: -342.738 where: short stacking energy: -169.592 Base-Backbone interact. energy: 0.794 local terms energy: -210.512759 where: bonds (distance) C4'-P energy: -45.060 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -48.279 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -48.323 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: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -508.908118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.908118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.908118 (E_RNA) where: Base-Base interactions energy: -327.710 where: short stacking energy: -131.894 Base-Backbone interact. energy: -0.986 local terms energy: -180.211407 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -47.349 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: -25.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -383.894090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.894090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.894090 (E_RNA) where: Base-Base interactions energy: -225.924 where: short stacking energy: -112.361 Base-Backbone interact. energy: -0.832 local terms energy: -157.138766 where: bonds (distance) C4'-P energy: -44.269 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -11.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -306.094236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.094236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.094236 (E_RNA) where: Base-Base interactions energy: -154.221 where: short stacking energy: -94.400 Base-Backbone interact. energy: -0.157 local terms energy: -151.716104 where: bonds (distance) C4'-P energy: -43.349 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -39.069 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -0.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -429.584041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.584041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.584041 (E_RNA) where: Base-Base interactions energy: -260.142 where: short stacking energy: -121.714 Base-Backbone interact. energy: 2.437 local terms energy: -171.879156 where: bonds (distance) C4'-P energy: -43.073 bonds (distance) P-C4' energy: -43.232 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -20.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -216.143886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.143886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.143886 (E_RNA) where: Base-Base interactions energy: -96.314 where: short stacking energy: -79.620 Base-Backbone interact. energy: 0.192 local terms energy: -120.021105 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -46.952 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -4.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -229.489053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.489053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.489053 (E_RNA) where: Base-Base interactions energy: -108.059 where: short stacking energy: -68.034 Base-Backbone interact. energy: -0.983 local terms energy: -120.447363 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -33.400 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: 5.334 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: 20 Temperature: 0.900000 Total energy: -651.212367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.212367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.212367 (E_RNA) where: Base-Base interactions energy: -431.603 where: short stacking energy: -192.782 Base-Backbone interact. energy: 0.697 local terms energy: -220.305946 where: bonds (distance) C4'-P energy: -46.666 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -47.876 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -666.303873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.303873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.303873 (E_RNA) where: Base-Base interactions energy: -440.690 where: short stacking energy: -198.288 Base-Backbone interact. energy: -1.846 local terms energy: -223.767583 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -48.189 flat angles C4'-P-C4' energy: -48.107 flat angles P-C4'-P energy: -32.208 tors. eta vs tors. theta energy: -52.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -620.667067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.667067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.667067 (E_RNA) where: Base-Base interactions energy: -410.721 where: short stacking energy: -182.465 Base-Backbone interact. energy: -2.232 local terms energy: -207.713668 where: bonds (distance) C4'-P energy: -46.210 bonds (distance) P-C4' energy: -39.373 flat angles C4'-P-C4' energy: -52.353 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -44.541 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: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -532.354344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.354344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.354344 (E_RNA) where: Base-Base interactions energy: -339.565 where: short stacking energy: -172.934 Base-Backbone interact. energy: -0.738 local terms energy: -192.051288 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -548.041003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.041003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.041003 (E_RNA) where: Base-Base interactions energy: -357.026 where: short stacking energy: -169.274 Base-Backbone interact. energy: -0.537 local terms energy: -190.477158 where: bonds (distance) C4'-P energy: -37.661 bonds (distance) P-C4' energy: -35.188 flat angles C4'-P-C4' energy: -45.756 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -42.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -377.970681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.970681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.970681 (E_RNA) where: Base-Base interactions energy: -212.997 where: short stacking energy: -127.070 Base-Backbone interact. energy: -1.150 local terms energy: -163.824027 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -25.127 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: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -431.450677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.450677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.450677 (E_RNA) where: Base-Base interactions energy: -274.889 where: short stacking energy: -130.966 Base-Backbone interact. energy: 2.470 local terms energy: -159.031590 where: bonds (distance) C4'-P energy: -37.491 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -42.085 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -20.175 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: 20 Temperature: 1.250000 Total energy: -313.582093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.582093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.582093 (E_RNA) where: Base-Base interactions energy: -159.629 where: short stacking energy: -91.137 Base-Backbone interact. energy: -0.212 local terms energy: -153.741000 where: bonds (distance) C4'-P energy: -37.694 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -39.200 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -18.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -285.825555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.825555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.825555 (E_RNA) where: Base-Base interactions energy: -158.863 where: short stacking energy: -96.940 Base-Backbone interact. energy: 2.689 local terms energy: -129.651792 where: bonds (distance) C4'-P energy: -37.937 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -41.075 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: 1.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -219.453900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.453900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.453900 (E_RNA) where: Base-Base interactions energy: -102.358 where: short stacking energy: -65.533 Base-Backbone interact. energy: 1.157 local terms energy: -118.252427 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -39.061 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: 5.628 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: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -627.247216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.247216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.247216 (E_RNA) where: Base-Base interactions energy: -403.791 where: short stacking energy: -188.392 Base-Backbone interact. energy: -1.996 local terms energy: -221.459861 where: bonds (distance) C4'-P energy: -42.554 bonds (distance) P-C4' energy: -46.722 flat angles C4'-P-C4' energy: -50.681 flat angles P-C4'-P energy: -35.529 tors. eta vs tors. theta energy: -45.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -640.839215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.839215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.839215 (E_RNA) where: Base-Base interactions energy: -428.216 where: short stacking energy: -200.789 Base-Backbone interact. energy: -1.224 local terms energy: -211.398488 where: bonds (distance) C4'-P energy: -41.520 bonds (distance) P-C4' energy: -44.999 flat angles C4'-P-C4' energy: -44.472 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -590.424921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.424921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.424921 (E_RNA) where: Base-Base interactions energy: -388.087 where: short stacking energy: -184.510 Base-Backbone interact. energy: -2.878 local terms energy: -199.459761 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -49.791 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -41.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -549.767370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.767370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.767370 (E_RNA) where: Base-Base interactions energy: -328.992 where: short stacking energy: -171.262 Base-Backbone interact. energy: 1.002 local terms energy: -221.777440 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -52.536 flat angles C4'-P-C4' energy: -51.198 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -43.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -550.599708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.599708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.599708 (E_RNA) where: Base-Base interactions energy: -347.670 where: short stacking energy: -175.417 Base-Backbone interact. energy: -1.304 local terms energy: -201.625457 where: bonds (distance) C4'-P energy: -35.047 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -46.693 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -49.978 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: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -471.988573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.988573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.988573 (E_RNA) where: Base-Base interactions energy: -280.380 where: short stacking energy: -142.804 Base-Backbone interact. energy: 0.428 local terms energy: -192.036554 where: bonds (distance) C4'-P energy: -45.543 bonds (distance) P-C4' energy: -49.057 flat angles C4'-P-C4' energy: -48.093 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -24.623 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: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -390.261483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.261483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.261483 (E_RNA) where: Base-Base interactions energy: -225.560 where: short stacking energy: -106.750 Base-Backbone interact. energy: -1.165 local terms energy: -163.536543 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -19.957 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: 21 Temperature: 1.250000 Total energy: -335.517672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.517672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.517672 (E_RNA) where: Base-Base interactions energy: -193.107 where: short stacking energy: -102.980 Base-Backbone interact. energy: -0.083 local terms energy: -142.327047 where: bonds (distance) C4'-P energy: -35.871 bonds (distance) P-C4' energy: -39.258 flat angles C4'-P-C4' energy: -38.797 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -6.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -233.709269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.709269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.709269 (E_RNA) where: Base-Base interactions energy: -95.157 where: short stacking energy: -67.739 Base-Backbone interact. energy: -0.952 local terms energy: -137.600437 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -36.482 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -3.524 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: 10, replica: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -205.603152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.603152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.603152 (E_RNA) where: Base-Base interactions energy: -95.902 where: short stacking energy: -66.783 Base-Backbone interact. energy: 1.343 local terms energy: -111.044028 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -40.006 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: 1.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -656.801472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.801472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.801472 (E_RNA) where: Base-Base interactions energy: -430.092 where: short stacking energy: -201.395 Base-Backbone interact. energy: -2.491 local terms energy: -224.217732 where: bonds (distance) C4'-P energy: -49.810 bonds (distance) P-C4' energy: -49.751 flat angles C4'-P-C4' energy: -47.188 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -53.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -605.762217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.762217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.762217 (E_RNA) where: Base-Base interactions energy: -393.286 where: short stacking energy: -178.263 Base-Backbone interact. energy: 0.114 local terms energy: -212.589949 where: bonds (distance) C4'-P energy: -38.784 bonds (distance) P-C4' energy: -48.547 flat angles C4'-P-C4' energy: -43.093 flat angles P-C4'-P energy: -35.514 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -634.637389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.637389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.637389 (E_RNA) where: Base-Base interactions energy: -414.359 where: short stacking energy: -190.298 Base-Backbone interact. energy: 0.831 local terms energy: -221.108715 where: bonds (distance) C4'-P energy: -47.158 bonds (distance) P-C4' energy: -47.318 flat angles C4'-P-C4' energy: -51.035 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -561.224194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.224194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.224194 (E_RNA) where: Base-Base interactions energy: -358.345 where: short stacking energy: -167.085 Base-Backbone interact. energy: -0.905 local terms energy: -201.973551 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -42.811 flat angles P-C4'-P energy: -36.312 tors. eta vs tors. theta energy: -41.929 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: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -565.953313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.953313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.953313 (E_RNA) where: Base-Base interactions energy: -352.180 where: short stacking energy: -167.972 Base-Backbone interact. energy: -1.532 local terms energy: -212.241565 where: bonds (distance) C4'-P energy: -44.753 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -45.807 flat angles P-C4'-P energy: -29.901 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: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -501.845211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.845211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.845211 (E_RNA) where: Base-Base interactions energy: -307.458 where: short stacking energy: -155.571 Base-Backbone interact. energy: 0.371 local terms energy: -194.758634 where: bonds (distance) C4'-P energy: -46.485 bonds (distance) P-C4' energy: -35.030 flat angles C4'-P-C4' energy: -45.606 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -35.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -443.897030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.897030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.897030 (E_RNA) where: Base-Base interactions energy: -263.817 where: short stacking energy: -128.544 Base-Backbone interact. energy: -0.675 local terms energy: -179.405827 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -45.723 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -35.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -325.966803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.966803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.966803 (E_RNA) where: Base-Base interactions energy: -166.626 where: short stacking energy: -94.382 Base-Backbone interact. energy: -0.609 local terms energy: -158.731882 where: bonds (distance) C4'-P energy: -44.945 bonds (distance) P-C4' energy: -37.438 flat angles C4'-P-C4' energy: -37.967 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -12.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -244.875399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.875399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.875399 (E_RNA) where: Base-Base interactions energy: -94.381 where: short stacking energy: -65.634 Base-Backbone interact. energy: -0.254 local terms energy: -150.239929 where: bonds (distance) C4'-P energy: -40.663 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -43.664 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -4.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -225.284384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.284384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.284384 (E_RNA) where: Base-Base interactions energy: -117.525 where: short stacking energy: -71.323 Base-Backbone interact. energy: 1.101 local terms energy: -108.860407 where: bonds (distance) C4'-P energy: -35.671 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: 3.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -662.203798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.203798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.203798 (E_RNA) where: Base-Base interactions energy: -447.611 where: short stacking energy: -201.747 Base-Backbone interact. energy: -0.829 local terms energy: -213.763870 where: bonds (distance) C4'-P energy: -41.687 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -46.615 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -55.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -661.883025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.883025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.883025 (E_RNA) where: Base-Base interactions energy: -443.516 where: short stacking energy: -194.671 Base-Backbone interact. energy: -1.447 local terms energy: -216.920789 where: bonds (distance) C4'-P energy: -46.270 bonds (distance) P-C4' energy: -42.016 flat angles C4'-P-C4' energy: -46.023 flat angles P-C4'-P energy: -33.472 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -637.201263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.201263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.201263 (E_RNA) where: Base-Base interactions energy: -413.507 where: short stacking energy: -199.667 Base-Backbone interact. energy: -1.801 local terms energy: -221.894147 where: bonds (distance) C4'-P energy: -35.560 bonds (distance) P-C4' energy: -44.602 flat angles C4'-P-C4' energy: -56.293 flat angles P-C4'-P energy: -31.929 tors. eta vs tors. theta energy: -53.511 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: 23 Temperature: 1.050000 Total energy: -574.893459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.893459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.893459 (E_RNA) where: Base-Base interactions energy: -366.689 where: short stacking energy: -166.786 Base-Backbone interact. energy: -3.329 local terms energy: -204.875686 where: bonds (distance) C4'-P energy: -46.373 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -584.167424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.167424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.167424 (E_RNA) where: Base-Base interactions energy: -388.689 where: short stacking energy: -173.013 Base-Backbone interact. energy: -0.139 local terms energy: -195.339273 where: bonds (distance) C4'-P energy: -40.473 bonds (distance) P-C4' energy: -36.867 flat angles C4'-P-C4' energy: -43.425 flat angles P-C4'-P energy: -27.120 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: 6, replica: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -474.888511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.888511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.888511 (E_RNA) where: Base-Base interactions energy: -302.809 where: short stacking energy: -136.250 Base-Backbone interact. energy: 0.426 local terms energy: -172.506335 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -47.894 flat angles C4'-P-C4' energy: -44.016 flat angles P-C4'-P energy: -28.838 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: 7, replica: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -437.095723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.095723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.095723 (E_RNA) where: Base-Base interactions energy: -263.687 where: short stacking energy: -137.540 Base-Backbone interact. energy: 0.259 local terms energy: -173.668240 where: bonds (distance) C4'-P energy: -37.937 bonds (distance) P-C4' energy: -39.940 flat angles C4'-P-C4' energy: -47.030 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -29.519 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: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -275.700013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.700013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.700013 (E_RNA) where: Base-Base interactions energy: -126.879 where: short stacking energy: -82.888 Base-Backbone interact. energy: -0.556 local terms energy: -148.265571 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -38.337 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -7.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -312.271834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.271834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.271834 (E_RNA) where: Base-Base interactions energy: -163.881 where: short stacking energy: -73.105 Base-Backbone interact. energy: -0.832 local terms energy: -147.559317 where: bonds (distance) C4'-P energy: -41.541 bonds (distance) P-C4' energy: -39.038 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -3.280 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: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -255.272251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.272251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.272251 (E_RNA) where: Base-Base interactions energy: -127.991 where: short stacking energy: -75.883 Base-Backbone interact. energy: 0.755 local terms energy: -128.036027 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -40.473 flat angles C4'-P-C4' energy: -37.907 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: 6.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -697.257101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.257101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.257101 (E_RNA) where: Base-Base interactions energy: -479.997 where: short stacking energy: -198.284 Base-Backbone interact. energy: -1.767 local terms energy: -215.492898 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -43.878 flat angles P-C4'-P energy: -33.801 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -655.945632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.945632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.945632 (E_RNA) where: Base-Base interactions energy: -445.896 where: short stacking energy: -192.554 Base-Backbone interact. energy: 0.546 local terms energy: -210.596111 where: bonds (distance) C4'-P energy: -44.043 bonds (distance) P-C4' energy: -40.299 flat angles C4'-P-C4' energy: -47.387 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -46.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -635.669441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.669441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.669441 (E_RNA) where: Base-Base interactions energy: -418.110 where: short stacking energy: -183.777 Base-Backbone interact. energy: -2.167 local terms energy: -215.392198 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -36.340 flat angles C4'-P-C4' energy: -47.950 flat angles P-C4'-P energy: -39.386 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -615.323065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.323065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.323065 (E_RNA) where: Base-Base interactions energy: -400.093 where: short stacking energy: -193.991 Base-Backbone interact. energy: 2.137 local terms energy: -217.367329 where: bonds (distance) C4'-P energy: -43.717 bonds (distance) P-C4' energy: -41.047 flat angles C4'-P-C4' energy: -53.158 flat angles P-C4'-P energy: -24.243 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: 5, replica: 6 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -561.086057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.086057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.086057 (E_RNA) where: Base-Base interactions energy: -376.259 where: short stacking energy: -182.778 Base-Backbone interact. energy: -0.769 local terms energy: -184.057590 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -45.898 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -44.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -465.138779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.138779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.138779 (E_RNA) where: Base-Base interactions energy: -270.124 where: short stacking energy: -143.823 Base-Backbone interact. energy: -1.088 local terms energy: -193.926766 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -46.616 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -28.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -392.024945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.024945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.024945 (E_RNA) where: Base-Base interactions energy: -232.888 where: short stacking energy: -117.576 Base-Backbone interact. energy: -0.274 local terms energy: -158.863306 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -39.858 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -27.763 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: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -301.290833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.290833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.290833 (E_RNA) where: Base-Base interactions energy: -158.177 where: short stacking energy: -113.627 Base-Backbone interact. energy: -0.426 local terms energy: -142.687638 where: bonds (distance) C4'-P energy: -34.072 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -36.831 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -14.518 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: 24 Temperature: 1.300000 Total energy: -287.601794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.601794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.601794 (E_RNA) where: Base-Base interactions energy: -138.073 where: short stacking energy: -78.516 Base-Backbone interact. energy: -1.697 local terms energy: -147.831935 where: bonds (distance) C4'-P energy: -38.784 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -39.115 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -5.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -312.841194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.841194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.841194 (E_RNA) where: Base-Base interactions energy: -172.544 where: short stacking energy: -97.002 Base-Backbone interact. energy: 0.829 local terms energy: -141.125899 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -40.683 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -4.011 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: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -685.689661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.689661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.689661 (E_RNA) where: Base-Base interactions energy: -463.475 where: short stacking energy: -198.080 Base-Backbone interact. energy: -1.507 local terms energy: -220.707835 where: bonds (distance) C4'-P energy: -42.295 bonds (distance) P-C4' energy: -52.131 flat angles C4'-P-C4' energy: -46.415 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -628.457825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.457825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.457825 (E_RNA) where: Base-Base interactions energy: -424.211 where: short stacking energy: -185.725 Base-Backbone interact. energy: 1.275 local terms energy: -205.521957 where: bonds (distance) C4'-P energy: -46.429 bonds (distance) P-C4' energy: -45.557 flat angles C4'-P-C4' energy: -41.320 flat angles P-C4'-P energy: -30.188 tors. eta vs tors. theta energy: -42.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -640.340439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.340439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.340439 (E_RNA) where: Base-Base interactions energy: -431.780 where: short stacking energy: -185.762 Base-Backbone interact. energy: -1.555 local terms energy: -207.004613 where: bonds (distance) C4'-P energy: -42.203 bonds (distance) P-C4' energy: -42.291 flat angles C4'-P-C4' energy: -43.666 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -54.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -617.813405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.813405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.813405 (E_RNA) where: Base-Base interactions energy: -411.049 where: short stacking energy: -178.380 Base-Backbone interact. energy: -0.669 local terms energy: -206.095001 where: bonds (distance) C4'-P energy: -43.993 bonds (distance) P-C4' energy: -40.670 flat angles C4'-P-C4' energy: -47.378 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -48.005 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: 6 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -551.188790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.188790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.188790 (E_RNA) where: Base-Base interactions energy: -355.137 where: short stacking energy: -160.003 Base-Backbone interact. energy: -0.102 local terms energy: -195.950052 where: bonds (distance) C4'-P energy: -34.871 bonds (distance) P-C4' energy: -44.765 flat angles C4'-P-C4' energy: -42.300 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -43.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -499.551491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.551491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.551491 (E_RNA) where: Base-Base interactions energy: -320.151 where: short stacking energy: -151.291 Base-Backbone interact. energy: 1.337 local terms energy: -180.737136 where: bonds (distance) C4'-P energy: -45.284 bonds (distance) P-C4' energy: -39.463 flat angles C4'-P-C4' energy: -41.208 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -30.926 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: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -385.371022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.371022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.371022 (E_RNA) where: Base-Base interactions energy: -224.796 where: short stacking energy: -123.505 Base-Backbone interact. energy: -0.831 local terms energy: -159.743539 where: bonds (distance) C4'-P energy: -38.689 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -40.693 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -18.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -280.094506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.094506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.094506 (E_RNA) where: Base-Base interactions energy: -136.058 where: short stacking energy: -78.073 Base-Backbone interact. energy: 1.075 local terms energy: -145.111294 where: bonds (distance) C4'-P energy: -36.249 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -9.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -280.186654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.186654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.186654 (E_RNA) where: Base-Base interactions energy: -145.260 where: short stacking energy: -92.630 Base-Backbone interact. energy: -0.463 local terms energy: -134.463188 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -8.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -287.571437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.571437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.571437 (E_RNA) where: Base-Base interactions energy: -153.419 where: short stacking energy: -78.364 Base-Backbone interact. energy: -0.374 local terms energy: -133.778976 where: bonds (distance) C4'-P energy: -34.422 bonds (distance) P-C4' energy: -39.060 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -8.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -709.059596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.059596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.059596 (E_RNA) where: Base-Base interactions energy: -474.586 where: short stacking energy: -205.227 Base-Backbone interact. energy: -1.231 local terms energy: -233.242395 where: bonds (distance) C4'-P energy: -46.798 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -48.508 flat angles P-C4'-P energy: -35.922 tors. eta vs tors. theta energy: -54.434 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: 26 Temperature: 0.950000 Total energy: -650.780012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.780012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.780012 (E_RNA) where: Base-Base interactions energy: -419.985 where: short stacking energy: -209.769 Base-Backbone interact. energy: 0.185 local terms energy: -230.980163 where: bonds (distance) C4'-P energy: -46.145 bonds (distance) P-C4' energy: -53.868 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -36.519 tors. eta vs tors. theta energy: -52.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -614.196275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.196275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.196275 (E_RNA) where: Base-Base interactions energy: -402.792 where: short stacking energy: -168.968 Base-Backbone interact. energy: -1.624 local terms energy: -209.780336 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -50.850 flat angles P-C4'-P energy: -34.981 tors. eta vs tors. theta energy: -41.496 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: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -597.552903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.552903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.552903 (E_RNA) where: Base-Base interactions energy: -393.011 where: short stacking energy: -183.636 Base-Backbone interact. energy: -0.342 local terms energy: -204.199721 where: bonds (distance) C4'-P energy: -41.004 bonds (distance) P-C4' energy: -41.366 flat angles C4'-P-C4' energy: -45.846 flat angles P-C4'-P energy: -33.514 tors. eta vs tors. theta energy: -42.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -595.670029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.670029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.670029 (E_RNA) where: Base-Base interactions energy: -406.988 where: short stacking energy: -171.287 Base-Backbone interact. energy: -0.541 local terms energy: -188.141317 where: bonds (distance) C4'-P energy: -33.304 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -48.283 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -45.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -470.415410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.415410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.415410 (E_RNA) where: Base-Base interactions energy: -296.557 where: short stacking energy: -144.084 Base-Backbone interact. energy: -1.251 local terms energy: -172.606986 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -37.711 flat angles C4'-P-C4' energy: -43.532 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -28.656 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: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -374.214642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.214642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.214642 (E_RNA) where: Base-Base interactions energy: -210.142 where: short stacking energy: -137.311 Base-Backbone interact. energy: -0.584 local terms energy: -163.488501 where: bonds (distance) C4'-P energy: -41.132 bonds (distance) P-C4' energy: -36.895 flat angles C4'-P-C4' energy: -37.932 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -30.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -280.292581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.292581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.292581 (E_RNA) where: Base-Base interactions energy: -144.680 where: short stacking energy: -90.977 Base-Backbone interact. energy: -2.485 local terms energy: -133.127524 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -11.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -286.505134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.505134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.505134 (E_RNA) where: Base-Base interactions energy: -141.336 where: short stacking energy: -75.329 Base-Backbone interact. energy: -1.509 local terms energy: -143.660182 where: bonds (distance) C4'-P energy: -45.820 bonds (distance) P-C4' energy: -44.307 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -8.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -269.150516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.150516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.150516 (E_RNA) where: Base-Base interactions energy: -127.228 where: short stacking energy: -83.507 Base-Backbone interact. energy: -0.069 local terms energy: -141.853745 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -42.403 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -10.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -704.661572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.661572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.661572 (E_RNA) where: Base-Base interactions energy: -492.945 where: short stacking energy: -203.515 Base-Backbone interact. energy: 0.169 local terms energy: -211.885107 where: bonds (distance) C4'-P energy: -37.418 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -36.404 flat angles P-C4'-P energy: -36.123 tors. eta vs tors. theta energy: -59.030 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: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -654.825253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.825253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.825253 (E_RNA) where: Base-Base interactions energy: -421.319 where: short stacking energy: -198.346 Base-Backbone interact. energy: -0.931 local terms energy: -232.576059 where: bonds (distance) C4'-P energy: -47.784 bonds (distance) P-C4' energy: -47.592 flat angles C4'-P-C4' energy: -45.956 flat angles P-C4'-P energy: -35.952 tors. eta vs tors. theta energy: -55.293 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: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -614.702555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.702555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.702555 (E_RNA) where: Base-Base interactions energy: -401.453 where: short stacking energy: -167.125 Base-Backbone interact. energy: -2.326 local terms energy: -210.923989 where: bonds (distance) C4'-P energy: -47.749 bonds (distance) P-C4' energy: -46.719 flat angles C4'-P-C4' energy: -47.004 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -625.505378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.505378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.505378 (E_RNA) where: Base-Base interactions energy: -410.834 where: short stacking energy: -164.450 Base-Backbone interact. energy: -0.148 local terms energy: -214.523058 where: bonds (distance) C4'-P energy: -40.004 bonds (distance) P-C4' energy: -47.176 flat angles C4'-P-C4' energy: -49.754 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -49.142 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: 27 Temperature: 1.100000 Total energy: -597.971795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.971795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.971795 (E_RNA) where: Base-Base interactions energy: -400.760 where: short stacking energy: -198.670 Base-Backbone interact. energy: -2.097 local terms energy: -195.114077 where: bonds (distance) C4'-P energy: -38.231 bonds (distance) P-C4' energy: -43.875 flat angles C4'-P-C4' energy: -40.857 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -45.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -516.435552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.435552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.435552 (E_RNA) where: Base-Base interactions energy: -319.271 where: short stacking energy: -146.807 Base-Backbone interact. energy: 0.735 local terms energy: -197.898674 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -43.953 flat angles C4'-P-C4' energy: -50.537 flat angles P-C4'-P energy: -26.828 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: 7, replica: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -368.817423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.817423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.817423 (E_RNA) where: Base-Base interactions energy: -213.954 where: short stacking energy: -100.289 Base-Backbone interact. energy: -1.022 local terms energy: -153.841197 where: bonds (distance) C4'-P energy: -50.627 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -39.812 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -6.002 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: 27 Temperature: 1.250000 Total energy: -315.276128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.276128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.276128 (E_RNA) where: Base-Base interactions energy: -172.466 where: short stacking energy: -107.996 Base-Backbone interact. energy: -1.079 local terms energy: -141.731446 where: bonds (distance) C4'-P energy: -33.672 bonds (distance) P-C4' energy: -40.908 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -7.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -260.437538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.437538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.437538 (E_RNA) where: Base-Base interactions energy: -130.979 where: short stacking energy: -70.572 Base-Backbone interact. energy: -0.748 local terms energy: -128.710461 where: bonds (distance) C4'-P energy: -36.578 bonds (distance) P-C4' energy: -37.087 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: 0.305 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: 27 Temperature: 1.350000 Total energy: -235.022750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.022750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.022750 (E_RNA) where: Base-Base interactions energy: -119.255 where: short stacking energy: -70.139 Base-Backbone interact. energy: -1.310 local terms energy: -114.457145 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -39.854 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: 3.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -701.713977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.713977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.713977 (E_RNA) where: Base-Base interactions energy: -478.463 where: short stacking energy: -195.079 Base-Backbone interact. energy: -0.691 local terms energy: -222.560338 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -51.980 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -54.014 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: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -660.451869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.451869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.451869 (E_RNA) where: Base-Base interactions energy: -447.584 where: short stacking energy: -207.245 Base-Backbone interact. energy: -2.561 local terms energy: -210.306570 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -47.762 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -652.723284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.723284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.723284 (E_RNA) where: Base-Base interactions energy: -428.133 where: short stacking energy: -202.443 Base-Backbone interact. energy: -0.007 local terms energy: -224.583360 where: bonds (distance) C4'-P energy: -45.282 bonds (distance) P-C4' energy: -48.487 flat angles C4'-P-C4' energy: -49.133 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -52.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -609.600881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.600881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.600881 (E_RNA) where: Base-Base interactions energy: -395.692 where: short stacking energy: -174.659 Base-Backbone interact. energy: 1.563 local terms energy: -215.472199 where: bonds (distance) C4'-P energy: -47.340 bonds (distance) P-C4' energy: -47.615 flat angles C4'-P-C4' energy: -42.405 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -592.573746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.573746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.573746 (E_RNA) where: Base-Base interactions energy: -392.224 where: short stacking energy: -171.660 Base-Backbone interact. energy: -3.308 local terms energy: -197.041528 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -43.335 flat angles C4'-P-C4' energy: -45.029 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -42.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -562.522101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.522101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.522101 (E_RNA) where: Base-Base interactions energy: -376.460 where: short stacking energy: -150.668 Base-Backbone interact. energy: -1.821 local terms energy: -184.241023 where: bonds (distance) C4'-P energy: -49.106 bonds (distance) P-C4' energy: -37.045 flat angles C4'-P-C4' energy: -40.898 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -31.378 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: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -350.906930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.906930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.906930 (E_RNA) where: Base-Base interactions energy: -190.308 where: short stacking energy: -107.588 Base-Backbone interact. energy: -0.968 local terms energy: -159.630568 where: bonds (distance) C4'-P energy: -37.042 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -19.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -299.329074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.329074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.329074 (E_RNA) where: Base-Base interactions energy: -161.027 where: short stacking energy: -96.141 Base-Backbone interact. energy: 2.882 local terms energy: -141.184099 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -21.459 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: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -352.253667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.253667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.253667 (E_RNA) where: Base-Base interactions energy: -201.391 where: short stacking energy: -99.896 Base-Backbone interact. energy: -0.195 local terms energy: -150.667281 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -43.585 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -22.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -212.485457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.485457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.485457 (E_RNA) where: Base-Base interactions energy: -85.674 where: short stacking energy: -76.804 Base-Backbone interact. energy: -0.778 local terms energy: -126.033921 where: bonds (distance) C4'-P energy: -32.111 bonds (distance) P-C4' energy: -40.164 flat angles C4'-P-C4' energy: -37.136 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -3.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -680.946742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.946742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.946742 (E_RNA) where: Base-Base interactions energy: -474.763 where: short stacking energy: -200.526 Base-Backbone interact. energy: 0.134 local terms energy: -206.317986 where: bonds (distance) C4'-P energy: -38.559 bonds (distance) P-C4' energy: -48.928 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -666.674666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.674666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.674666 (E_RNA) where: Base-Base interactions energy: -424.293 where: short stacking energy: -214.315 Base-Backbone interact. energy: 0.168 local terms energy: -242.550230 where: bonds (distance) C4'-P energy: -47.784 bonds (distance) P-C4' energy: -50.033 flat angles C4'-P-C4' energy: -52.538 flat angles P-C4'-P energy: -34.053 tors. eta vs tors. theta energy: -58.141 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: 29 Temperature: 1.000000 Total energy: -626.423864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.423864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.423864 (E_RNA) where: Base-Base interactions energy: -419.535 where: short stacking energy: -201.525 Base-Backbone interact. energy: 1.497 local terms energy: -208.385840 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -49.107 flat angles C4'-P-C4' energy: -42.154 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -634.513996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.513996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.513996 (E_RNA) where: Base-Base interactions energy: -425.104 where: short stacking energy: -192.316 Base-Backbone interact. energy: -1.148 local terms energy: -208.262509 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -40.248 flat angles C4'-P-C4' energy: -47.287 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -48.876 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: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -558.810645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.810645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.810645 (E_RNA) where: Base-Base interactions energy: -377.174 where: short stacking energy: -156.949 Base-Backbone interact. energy: -1.193 local terms energy: -180.443797 where: bonds (distance) C4'-P energy: -36.616 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -47.944 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -25.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -553.468654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.468654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.468654 (E_RNA) where: Base-Base interactions energy: -348.298 where: short stacking energy: -175.079 Base-Backbone interact. energy: -1.923 local terms energy: -203.248383 where: bonds (distance) C4'-P energy: -41.183 bonds (distance) P-C4' energy: -45.666 flat angles C4'-P-C4' energy: -51.097 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -39.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -384.289980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.289980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.289980 (E_RNA) where: Base-Base interactions energy: -211.616 where: short stacking energy: -108.467 Base-Backbone interact. energy: 0.149 local terms energy: -172.822389 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -48.871 flat angles C4'-P-C4' energy: -41.892 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -21.902 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: 29 Temperature: 1.250000 Total energy: -411.540885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.540885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.540885 (E_RNA) where: Base-Base interactions energy: -225.763 where: short stacking energy: -113.122 Base-Backbone interact. energy: -2.091 local terms energy: -183.686801 where: bonds (distance) C4'-P energy: -43.232 bonds (distance) P-C4' energy: -46.902 flat angles C4'-P-C4' energy: -40.385 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -29.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -280.292706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.292706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.292706 (E_RNA) where: Base-Base interactions energy: -129.076 where: short stacking energy: -87.616 Base-Backbone interact. energy: -0.267 local terms energy: -150.949507 where: bonds (distance) C4'-P energy: -34.118 bonds (distance) P-C4' energy: -40.802 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -30.922 tors. eta vs tors. theta energy: -9.481 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: 29 Temperature: 1.350000 Total energy: -187.123184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.123184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.123184 (E_RNA) where: Base-Base interactions energy: -60.783 where: short stacking energy: -46.229 Base-Backbone interact. energy: 0.528 local terms energy: -126.868553 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -35.407 flat angles C4'-P-C4' energy: -36.483 flat angles P-C4'-P energy: -25.959 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: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -680.343707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.343707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.343707 (E_RNA) where: Base-Base interactions energy: -450.650 where: short stacking energy: -219.451 Base-Backbone interact. energy: -0.210 local terms energy: -229.483439 where: bonds (distance) C4'-P energy: -47.372 bonds (distance) P-C4' energy: -47.807 flat angles C4'-P-C4' energy: -44.895 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -61.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -666.429842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.429842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.429842 (E_RNA) where: Base-Base interactions energy: -458.980 where: short stacking energy: -181.529 Base-Backbone interact. energy: -1.588 local terms energy: -205.861986 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -40.092 flat angles P-C4'-P energy: -34.938 tors. eta vs tors. theta energy: -46.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -667.341534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.341534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.341534 (E_RNA) where: Base-Base interactions energy: -463.790 where: short stacking energy: -190.957 Base-Backbone interact. energy: -1.413 local terms energy: -202.138343 where: bonds (distance) C4'-P energy: -36.886 bonds (distance) P-C4' energy: -34.380 flat angles C4'-P-C4' energy: -47.763 flat angles P-C4'-P energy: -38.190 tors. eta vs tors. theta energy: -44.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -633.888676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.888676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.888676 (E_RNA) where: Base-Base interactions energy: -438.257 where: short stacking energy: -192.840 Base-Backbone interact. energy: -1.953 local terms energy: -193.678950 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -43.924 flat angles C4'-P-C4' energy: -43.439 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -42.151 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: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -560.850870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.850870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.850870 (E_RNA) where: Base-Base interactions energy: -370.213 where: short stacking energy: -169.752 Base-Backbone interact. energy: 0.488 local terms energy: -191.126417 where: bonds (distance) C4'-P energy: -45.062 bonds (distance) P-C4' energy: -40.919 flat angles C4'-P-C4' energy: -39.207 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -35.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -527.420627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.420627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.420627 (E_RNA) where: Base-Base interactions energy: -340.896 where: short stacking energy: -161.946 Base-Backbone interact. energy: 1.482 local terms energy: -188.006416 where: bonds (distance) C4'-P energy: -42.800 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -40.496 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -37.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -418.405624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.405624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.405624 (E_RNA) where: Base-Base interactions energy: -234.941 where: short stacking energy: -119.268 Base-Backbone interact. energy: -1.544 local terms energy: -181.921285 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -40.090 flat angles C4'-P-C4' energy: -38.574 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -32.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -386.221156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.221156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.221156 (E_RNA) where: Base-Base interactions energy: -238.667 where: short stacking energy: -128.294 Base-Backbone interact. energy: 0.930 local terms energy: -148.484431 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -39.506 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -26.116 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: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -292.591614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.591614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.591614 (E_RNA) where: Base-Base interactions energy: -148.611 where: short stacking energy: -81.332 Base-Backbone interact. energy: 0.639 local terms energy: -144.619626 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -41.414 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -9.292 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: 10, replica: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -211.228236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.228236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.228236 (E_RNA) where: Base-Base interactions energy: -58.788 where: short stacking energy: -54.773 Base-Backbone interact. energy: -3.175 local terms energy: -149.265266 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -44.346 flat angles C4'-P-C4' energy: -37.973 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: 7.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -672.878416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.878416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.878416 (E_RNA) where: Base-Base interactions energy: -437.629 where: short stacking energy: -205.078 Base-Backbone interact. energy: -0.949 local terms energy: -234.299617 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -51.284 flat angles C4'-P-C4' energy: -54.199 flat angles P-C4'-P energy: -32.027 tors. eta vs tors. theta energy: -53.877 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: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -680.427490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.427490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.427490 (E_RNA) where: Base-Base interactions energy: -459.997 where: short stacking energy: -197.983 Base-Backbone interact. energy: -0.588 local terms energy: -219.842572 where: bonds (distance) C4'-P energy: -43.232 bonds (distance) P-C4' energy: -49.138 flat angles C4'-P-C4' energy: -47.403 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -665.638769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.638769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.638769 (E_RNA) where: Base-Base interactions energy: -445.752 where: short stacking energy: -182.954 Base-Backbone interact. energy: -1.329 local terms energy: -218.557168 where: bonds (distance) C4'-P energy: -48.476 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -49.938 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -585.252798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.252798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.252798 (E_RNA) where: Base-Base interactions energy: -396.087 where: short stacking energy: -183.618 Base-Backbone interact. energy: -0.633 local terms energy: -188.533427 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -40.978 flat angles C4'-P-C4' energy: -44.986 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -41.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -581.008898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.008898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.008898 (E_RNA) where: Base-Base interactions energy: -381.497 where: short stacking energy: -178.081 Base-Backbone interact. energy: -0.250 local terms energy: -199.261808 where: bonds (distance) C4'-P energy: -37.564 bonds (distance) P-C4' energy: -37.380 flat angles C4'-P-C4' energy: -50.815 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -49.411 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: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -565.083109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.083109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.083109 (E_RNA) where: Base-Base interactions energy: -387.292 where: short stacking energy: -189.747 Base-Backbone interact. energy: -1.458 local terms energy: -176.332688 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -37.661 flat angles C4'-P-C4' energy: -41.264 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -45.746 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: 31 Temperature: 1.200000 Total energy: -406.666189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.666189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.666189 (E_RNA) where: Base-Base interactions energy: -245.073 where: short stacking energy: -118.058 Base-Backbone interact. energy: 2.609 local terms energy: -164.201324 where: bonds (distance) C4'-P energy: -41.167 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -36.198 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -17.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -363.919369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.919369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.919369 (E_RNA) where: Base-Base interactions energy: -222.219 where: short stacking energy: -111.464 Base-Backbone interact. energy: -1.448 local terms energy: -140.251983 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -38.032 flat angles C4'-P-C4' energy: -42.624 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -12.309 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: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -352.960678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.960678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.960678 (E_RNA) where: Base-Base interactions energy: -201.461 where: short stacking energy: -113.786 Base-Backbone interact. energy: -2.063 local terms energy: -149.436600 where: bonds (distance) C4'-P energy: -44.746 bonds (distance) P-C4' energy: -41.347 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -14.128 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: 10, replica: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -207.477460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.477460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.477460 (E_RNA) where: Base-Base interactions energy: -91.525 where: short stacking energy: -88.010 Base-Backbone interact. energy: -0.748 local terms energy: -115.204426 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -37.780 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -2.428 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: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -709.357743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.357743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.357743 (E_RNA) where: Base-Base interactions energy: -472.588 where: short stacking energy: -210.225 Base-Backbone interact. energy: -0.963 local terms energy: -235.806511 where: bonds (distance) C4'-P energy: -41.331 bonds (distance) P-C4' energy: -45.817 flat angles C4'-P-C4' energy: -51.413 flat angles P-C4'-P energy: -43.418 tors. eta vs tors. theta energy: -53.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -669.040271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.040271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.040271 (E_RNA) where: Base-Base interactions energy: -441.826 where: short stacking energy: -207.430 Base-Backbone interact. energy: -0.142 local terms energy: -227.072031 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -47.351 flat angles C4'-P-C4' energy: -48.081 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -56.567 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: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -632.751106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.751106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.751106 (E_RNA) where: Base-Base interactions energy: -425.406 where: short stacking energy: -180.972 Base-Backbone interact. energy: 1.292 local terms energy: -208.636859 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -42.815 flat angles C4'-P-C4' energy: -50.459 flat angles P-C4'-P energy: -36.253 tors. eta vs tors. theta energy: -43.651 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: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -585.182939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.182939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.182939 (E_RNA) where: Base-Base interactions energy: -387.000 where: short stacking energy: -169.469 Base-Backbone interact. energy: -0.640 local terms energy: -197.542364 where: bonds (distance) C4'-P energy: -44.723 bonds (distance) P-C4' energy: -48.255 flat angles C4'-P-C4' energy: -44.984 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -26.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -577.383220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.383220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.383220 (E_RNA) where: Base-Base interactions energy: -400.302 where: short stacking energy: -168.927 Base-Backbone interact. energy: -1.303 local terms energy: -175.778202 where: bonds (distance) C4'-P energy: -36.254 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -550.632350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.632350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.632350 (E_RNA) where: Base-Base interactions energy: -347.967 where: short stacking energy: -156.574 Base-Backbone interact. energy: -0.570 local terms energy: -202.095538 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -37.926 flat angles C4'-P-C4' energy: -42.853 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -45.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -405.237818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.237818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.237818 (E_RNA) where: Base-Base interactions energy: -249.583 where: short stacking energy: -122.599 Base-Backbone interact. energy: 0.171 local terms energy: -155.825173 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -42.254 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -17.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -332.552031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.552031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.552031 (E_RNA) where: Base-Base interactions energy: -192.342 where: short stacking energy: -104.581 Base-Backbone interact. energy: 1.139 local terms energy: -141.349653 where: bonds (distance) C4'-P energy: -35.582 bonds (distance) P-C4' energy: -37.978 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -10.715 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: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -347.710944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.710944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.710944 (E_RNA) where: Base-Base interactions energy: -190.733 where: short stacking energy: -102.396 Base-Backbone interact. energy: 0.145 local terms energy: -157.123190 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -38.020 flat angles C4'-P-C4' energy: -39.667 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -15.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -212.440713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.440713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.440713 (E_RNA) where: Base-Base interactions energy: -107.742 where: short stacking energy: -62.722 Base-Backbone interact. energy: -1.358 local terms energy: -103.340723 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -46.696 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: 5.083 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: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -717.283702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.283702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.283702 (E_RNA) where: Base-Base interactions energy: -488.364 where: short stacking energy: -206.217 Base-Backbone interact. energy: 0.636 local terms energy: -229.554758 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -51.520 flat angles C4'-P-C4' energy: -49.939 flat angles P-C4'-P energy: -33.654 tors. eta vs tors. theta energy: -53.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -695.368510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.368510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.368510 (E_RNA) where: Base-Base interactions energy: -503.182 where: short stacking energy: -224.358 Base-Backbone interact. energy: -1.480 local terms energy: -190.706306 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -54.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -641.761161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.761161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.761161 (E_RNA) where: Base-Base interactions energy: -422.734 where: short stacking energy: -194.432 Base-Backbone interact. energy: 0.286 local terms energy: -219.313055 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -37.354 flat angles C4'-P-C4' energy: -47.366 flat angles P-C4'-P energy: -33.155 tors. eta vs tors. theta energy: -57.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -594.303833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.303833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.303833 (E_RNA) where: Base-Base interactions energy: -396.268 where: short stacking energy: -169.850 Base-Backbone interact. energy: 2.524 local terms energy: -200.559665 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -45.479 flat angles P-C4'-P energy: -33.158 tors. eta vs tors. theta energy: -36.074 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: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -563.367225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.367225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.367225 (E_RNA) where: Base-Base interactions energy: -365.081 where: short stacking energy: -165.911 Base-Backbone interact. energy: 2.067 local terms energy: -200.353076 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -49.756 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -36.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -539.435593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.435593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.435593 (E_RNA) where: Base-Base interactions energy: -353.916 where: short stacking energy: -165.307 Base-Backbone interact. energy: -0.966 local terms energy: -184.553945 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -37.781 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -39.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -420.633819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.633819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.633819 (E_RNA) where: Base-Base interactions energy: -260.312 where: short stacking energy: -137.805 Base-Backbone interact. energy: 0.156 local terms energy: -160.477859 where: bonds (distance) C4'-P energy: -32.058 bonds (distance) P-C4' energy: -36.449 flat angles C4'-P-C4' energy: -38.671 flat angles P-C4'-P energy: -23.624 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: 5 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -354.180320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.180320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.180320 (E_RNA) where: Base-Base interactions energy: -193.097 where: short stacking energy: -111.790 Base-Backbone interact. energy: 3.652 local terms energy: -164.735491 where: bonds (distance) C4'-P energy: -46.672 bonds (distance) P-C4' energy: -40.511 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -18.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -311.862339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.862339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.862339 (E_RNA) where: Base-Base interactions energy: -175.705 where: short stacking energy: -87.265 Base-Backbone interact. energy: -2.799 local terms energy: -133.359134 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -48.291 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: 0.153 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: 33 Temperature: 1.350000 Total energy: -219.094227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.094227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.094227 (E_RNA) where: Base-Base interactions energy: -86.615 where: short stacking energy: -63.110 Base-Backbone interact. energy: -0.839 local terms energy: -131.640180 where: bonds (distance) C4'-P energy: -40.202 bonds (distance) P-C4' energy: -38.732 flat angles C4'-P-C4' energy: -37.411 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: 5.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -745.942198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.942198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.942198 (E_RNA) where: Base-Base interactions energy: -511.349 where: short stacking energy: -223.618 Base-Backbone interact. energy: -1.532 local terms energy: -233.061240 where: bonds (distance) C4'-P energy: -49.128 bonds (distance) P-C4' energy: -38.442 flat angles C4'-P-C4' energy: -44.881 flat angles P-C4'-P energy: -34.081 tors. eta vs tors. theta energy: -66.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -693.935858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.935858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.935858 (E_RNA) where: Base-Base interactions energy: -475.889 where: short stacking energy: -206.184 Base-Backbone interact. energy: 1.431 local terms energy: -219.477933 where: bonds (distance) C4'-P energy: -43.350 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -39.146 flat angles P-C4'-P energy: -36.162 tors. eta vs tors. theta energy: -59.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -642.082379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.082379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.082379 (E_RNA) where: Base-Base interactions energy: -423.912 where: short stacking energy: -194.235 Base-Backbone interact. energy: -0.472 local terms energy: -217.697667 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -45.522 flat angles C4'-P-C4' energy: -52.530 flat angles P-C4'-P energy: -29.161 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -557.012747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.012747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.012747 (E_RNA) where: Base-Base interactions energy: -349.473 where: short stacking energy: -165.703 Base-Backbone interact. energy: -0.943 local terms energy: -206.596863 where: bonds (distance) C4'-P energy: -41.213 bonds (distance) P-C4' energy: -43.111 flat angles C4'-P-C4' energy: -49.617 flat angles P-C4'-P energy: -31.100 tors. eta vs tors. theta energy: -41.556 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: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -552.111557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.111557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.111557 (E_RNA) where: Base-Base interactions energy: -356.472 where: short stacking energy: -168.192 Base-Backbone interact. energy: 3.160 local terms energy: -198.799703 where: bonds (distance) C4'-P energy: -42.343 bonds (distance) P-C4' energy: -38.832 flat angles C4'-P-C4' energy: -44.974 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -43.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -472.746156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.746156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.746156 (E_RNA) where: Base-Base interactions energy: -288.991 where: short stacking energy: -123.862 Base-Backbone interact. energy: 0.955 local terms energy: -184.710266 where: bonds (distance) C4'-P energy: -44.376 bonds (distance) P-C4' energy: -47.252 flat angles C4'-P-C4' energy: -50.792 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -18.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -426.197389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.197389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.197389 (E_RNA) where: Base-Base interactions energy: -254.084 where: short stacking energy: -132.770 Base-Backbone interact. energy: -0.282 local terms energy: -171.832091 where: bonds (distance) C4'-P energy: -39.480 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -46.237 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -24.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -300.904243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.904243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.904243 (E_RNA) where: Base-Base interactions energy: -176.227 where: short stacking energy: -76.664 Base-Backbone interact. energy: 0.781 local terms energy: -125.457963 where: bonds (distance) C4'-P energy: -39.673 bonds (distance) P-C4' energy: -35.865 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -8.558 tors. eta vs tors. theta energy: -7.152 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: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -317.750895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.750895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.750895 (E_RNA) where: Base-Base interactions energy: -172.978 where: short stacking energy: -100.020 Base-Backbone interact. energy: -2.347 local terms energy: -142.426234 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -42.547 flat angles C4'-P-C4' energy: -41.421 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -11.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -211.710018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.710018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.710018 (E_RNA) where: Base-Base interactions energy: -103.107 where: short stacking energy: -70.768 Base-Backbone interact. energy: 1.347 local terms energy: -109.950653 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -7.954 tors. eta vs tors. theta energy: 1.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -758.522033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.522033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.522033 (E_RNA) where: Base-Base interactions energy: -526.271 where: short stacking energy: -215.763 Base-Backbone interact. energy: -1.811 local terms energy: -230.440112 where: bonds (distance) C4'-P energy: -46.929 bonds (distance) P-C4' energy: -50.601 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -54.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -697.025482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.025482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.025482 (E_RNA) where: Base-Base interactions energy: -465.400 where: short stacking energy: -216.569 Base-Backbone interact. energy: -1.650 local terms energy: -229.975593 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -44.310 flat angles C4'-P-C4' energy: -49.622 flat angles P-C4'-P energy: -34.466 tors. eta vs tors. theta energy: -59.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -639.645797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.645797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.645797 (E_RNA) where: Base-Base interactions energy: -410.274 where: short stacking energy: -188.382 Base-Backbone interact. energy: -0.195 local terms energy: -229.175890 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -47.334 flat angles C4'-P-C4' energy: -47.596 flat angles P-C4'-P energy: -33.670 tors. eta vs tors. theta energy: -54.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -586.791900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.791900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.791900 (E_RNA) where: Base-Base interactions energy: -372.212 where: short stacking energy: -177.657 Base-Backbone interact. energy: -0.957 local terms energy: -213.623173 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -50.783 flat angles C4'-P-C4' energy: -45.433 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -44.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -572.580763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.580763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.580763 (E_RNA) where: Base-Base interactions energy: -387.572 where: short stacking energy: -170.321 Base-Backbone interact. energy: 0.200 local terms energy: -185.208494 where: bonds (distance) C4'-P energy: -43.458 bonds (distance) P-C4' energy: -43.329 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -42.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -468.810042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.810042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.810042 (E_RNA) where: Base-Base interactions energy: -275.930 where: short stacking energy: -146.205 Base-Backbone interact. energy: -0.944 local terms energy: -191.936192 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -43.726 flat angles C4'-P-C4' energy: -45.458 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -34.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -448.741105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.741105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.741105 (E_RNA) where: Base-Base interactions energy: -275.889 where: short stacking energy: -136.071 Base-Backbone interact. energy: -0.537 local terms energy: -172.315055 where: bonds (distance) C4'-P energy: -34.698 bonds (distance) P-C4' energy: -37.326 flat angles C4'-P-C4' energy: -41.685 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -36.090 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: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -345.126439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.126439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.126439 (E_RNA) where: Base-Base interactions energy: -193.462 where: short stacking energy: -98.845 Base-Backbone interact. energy: -0.305 local terms energy: -151.359905 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -41.592 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -8.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -279.000440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.000440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.000440 (E_RNA) where: Base-Base interactions energy: -143.259 where: short stacking energy: -92.298 Base-Backbone interact. energy: -1.185 local terms energy: -134.556179 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -38.507 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -0.739 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: 35 Temperature: 1.350000 Total energy: -219.934709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.934709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.934709 (E_RNA) where: Base-Base interactions energy: -74.986 where: short stacking energy: -57.065 Base-Backbone interact. energy: 0.080 local terms energy: -145.027842 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -49.154 flat angles C4'-P-C4' energy: -36.951 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: 2.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -751.505048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.505048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.505048 (E_RNA) where: Base-Base interactions energy: -528.098 where: short stacking energy: -210.749 Base-Backbone interact. energy: -1.627 local terms energy: -221.779656 where: bonds (distance) C4'-P energy: -41.051 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -50.238 flat angles P-C4'-P energy: -31.063 tors. eta vs tors. theta energy: -54.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -665.709490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.709490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.709490 (E_RNA) where: Base-Base interactions energy: -446.093 where: short stacking energy: -205.818 Base-Backbone interact. energy: -1.409 local terms energy: -218.206684 where: bonds (distance) C4'-P energy: -40.831 bonds (distance) P-C4' energy: -40.949 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -37.614 tors. eta vs tors. theta energy: -52.448 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: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -619.651249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.651249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.651249 (E_RNA) where: Base-Base interactions energy: -399.359 where: short stacking energy: -189.077 Base-Backbone interact. energy: 0.401 local terms energy: -220.693698 where: bonds (distance) C4'-P energy: -49.930 bonds (distance) P-C4' energy: -44.681 flat angles C4'-P-C4' energy: -44.542 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -611.512937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.512937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.512937 (E_RNA) where: Base-Base interactions energy: -419.605 where: short stacking energy: -177.626 Base-Backbone interact. energy: -0.835 local terms energy: -191.072743 where: bonds (distance) C4'-P energy: -47.203 bonds (distance) P-C4' energy: -39.037 flat angles C4'-P-C4' energy: -43.515 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -39.581 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: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -559.981069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.981069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.981069 (E_RNA) where: Base-Base interactions energy: -358.447 where: short stacking energy: -148.426 Base-Backbone interact. energy: -1.869 local terms energy: -199.664145 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -47.060 flat angles C4'-P-C4' energy: -40.617 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -421.461449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.461449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.461449 (E_RNA) where: Base-Base interactions energy: -258.511 where: short stacking energy: -128.708 Base-Backbone interact. energy: -1.698 local terms energy: -161.251993 where: bonds (distance) C4'-P energy: -43.163 bonds (distance) P-C4' energy: -36.481 flat angles C4'-P-C4' energy: -38.262 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -21.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -449.220147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.220147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.220147 (E_RNA) where: Base-Base interactions energy: -278.622 where: short stacking energy: -113.916 Base-Backbone interact. energy: -1.346 local terms energy: -169.252512 where: bonds (distance) C4'-P energy: -39.265 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -37.861 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -28.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -348.564267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.564267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.564267 (E_RNA) where: Base-Base interactions energy: -181.024 where: short stacking energy: -102.216 Base-Backbone interact. energy: -1.424 local terms energy: -166.116415 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -47.097 flat angles C4'-P-C4' energy: -40.089 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -5.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -284.874889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.874889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.874889 (E_RNA) where: Base-Base interactions energy: -130.930 where: short stacking energy: -83.742 Base-Backbone interact. energy: -0.544 local terms energy: -153.400574 where: bonds (distance) C4'-P energy: -38.549 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -40.821 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -5.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -198.194303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.194303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.194303 (E_RNA) where: Base-Base interactions energy: -65.820 where: short stacking energy: -62.593 Base-Backbone interact. energy: -1.552 local terms energy: -130.821704 where: bonds (distance) C4'-P energy: -33.232 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -4.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -756.855331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.855331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.855331 (E_RNA) where: Base-Base interactions energy: -515.728 where: short stacking energy: -230.393 Base-Backbone interact. energy: -1.196 local terms energy: -239.931092 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -47.040 flat angles C4'-P-C4' energy: -47.853 flat angles P-C4'-P energy: -35.011 tors. eta vs tors. theta energy: -68.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -655.385409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.385409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.385409 (E_RNA) where: Base-Base interactions energy: -453.917 where: short stacking energy: -209.264 Base-Backbone interact. energy: 0.354 local terms energy: -201.821591 where: bonds (distance) C4'-P energy: -34.916 bonds (distance) P-C4' energy: -48.661 flat angles C4'-P-C4' energy: -48.223 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -41.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -629.439846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.439846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.439846 (E_RNA) where: Base-Base interactions energy: -414.698 where: short stacking energy: -199.985 Base-Backbone interact. energy: -1.026 local terms energy: -213.715550 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -36.931 flat angles C4'-P-C4' energy: -47.050 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -59.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -619.915648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.915648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.915648 (E_RNA) where: Base-Base interactions energy: -416.429 where: short stacking energy: -195.722 Base-Backbone interact. energy: -1.333 local terms energy: -202.153862 where: bonds (distance) C4'-P energy: -39.861 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -42.595 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -51.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -517.421858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.421858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.421858 (E_RNA) where: Base-Base interactions energy: -335.950 where: short stacking energy: -140.212 Base-Backbone interact. energy: -2.274 local terms energy: -179.197840 where: bonds (distance) C4'-P energy: -37.636 bonds (distance) P-C4' energy: -42.619 flat angles C4'-P-C4' energy: -49.687 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -37.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -458.657171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.657171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.657171 (E_RNA) where: Base-Base interactions energy: -290.031 where: short stacking energy: -123.109 Base-Backbone interact. energy: 0.006 local terms energy: -168.631416 where: bonds (distance) C4'-P energy: -38.015 bonds (distance) P-C4' energy: -37.213 flat angles C4'-P-C4' energy: -44.288 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -27.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -422.573299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.573299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.573299 (E_RNA) where: Base-Base interactions energy: -263.305 where: short stacking energy: -124.884 Base-Backbone interact. energy: -0.663 local terms energy: -158.604869 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -40.617 flat angles C4'-P-C4' energy: -39.601 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -20.321 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: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -346.167895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.167895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.167895 (E_RNA) where: Base-Base interactions energy: -199.464 where: short stacking energy: -97.103 Base-Backbone interact. energy: -0.084 local terms energy: -146.620358 where: bonds (distance) C4'-P energy: -34.241 bonds (distance) P-C4' energy: -49.315 flat angles C4'-P-C4' energy: -39.006 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -9.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -235.183260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.183260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.183260 (E_RNA) where: Base-Base interactions energy: -108.036 where: short stacking energy: -53.265 Base-Backbone interact. energy: -1.675 local terms energy: -125.471661 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -47.668 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -1.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -208.180616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.180616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.180616 (E_RNA) where: Base-Base interactions energy: -77.640 where: short stacking energy: -52.623 Base-Backbone interact. energy: -0.069 local terms energy: -130.471497 where: bonds (distance) C4'-P energy: -40.867 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: 1.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -759.369991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.369991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.369991 (E_RNA) where: Base-Base interactions energy: -519.836 where: short stacking energy: -220.434 Base-Backbone interact. energy: -1.178 local terms energy: -238.356393 where: bonds (distance) C4'-P energy: -47.187 bonds (distance) P-C4' energy: -49.383 flat angles C4'-P-C4' energy: -44.777 flat angles P-C4'-P energy: -31.059 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: 2, replica: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -670.722115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.722115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.722115 (E_RNA) where: Base-Base interactions energy: -448.926 where: short stacking energy: -194.763 Base-Backbone interact. energy: -3.124 local terms energy: -218.671943 where: bonds (distance) C4'-P energy: -45.959 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -49.311 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -617.934676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.934676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.934676 (E_RNA) where: Base-Base interactions energy: -418.193 where: short stacking energy: -184.705 Base-Backbone interact. energy: 0.507 local terms energy: -200.248644 where: bonds (distance) C4'-P energy: -37.929 bonds (distance) P-C4' energy: -43.726 flat angles C4'-P-C4' energy: -50.953 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -44.707 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: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -619.698095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.698095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.698095 (E_RNA) where: Base-Base interactions energy: -406.737 where: short stacking energy: -199.998 Base-Backbone interact. energy: -0.117 local terms energy: -212.844132 where: bonds (distance) C4'-P energy: -36.644 bonds (distance) P-C4' energy: -38.463 flat angles C4'-P-C4' energy: -50.001 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -56.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -516.724995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.724995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.724995 (E_RNA) where: Base-Base interactions energy: -333.432 where: short stacking energy: -144.424 Base-Backbone interact. energy: 1.337 local terms energy: -184.629549 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -45.360 flat angles C4'-P-C4' energy: -38.584 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -31.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -463.884909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.884909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.884909 (E_RNA) where: Base-Base interactions energy: -287.968 where: short stacking energy: -121.429 Base-Backbone interact. energy: -0.877 local terms energy: -175.039905 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -38.562 flat angles C4'-P-C4' energy: -51.771 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -21.335 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: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -470.227216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.227216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.227216 (E_RNA) where: Base-Base interactions energy: -294.207 where: short stacking energy: -127.349 Base-Backbone interact. energy: -1.759 local terms energy: -174.260413 where: bonds (distance) C4'-P energy: -44.915 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -38.284 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -25.964 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: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -413.070993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.070993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.070993 (E_RNA) where: Base-Base interactions energy: -243.354 where: short stacking energy: -99.945 Base-Backbone interact. energy: -3.186 local terms energy: -166.530398 where: bonds (distance) C4'-P energy: -44.009 bonds (distance) P-C4' energy: -41.126 flat angles C4'-P-C4' energy: -39.963 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -18.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -217.928161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.928161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.928161 (E_RNA) where: Base-Base interactions energy: -84.535 where: short stacking energy: -68.611 Base-Backbone interact. energy: -0.583 local terms energy: -132.809874 where: bonds (distance) C4'-P energy: -42.277 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -5.457 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: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -194.042356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.042356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.042356 (E_RNA) where: Base-Base interactions energy: -65.692 where: short stacking energy: -62.600 Base-Backbone interact. energy: -0.639 local terms energy: -127.711342 where: bonds (distance) C4'-P energy: -43.468 bonds (distance) P-C4' energy: -46.163 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: 1.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -766.008638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.008638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.008638 (E_RNA) where: Base-Base interactions energy: -519.138 where: short stacking energy: -238.026 Base-Backbone interact. energy: -0.731 local terms energy: -246.140388 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -48.389 flat angles C4'-P-C4' energy: -54.167 flat angles P-C4'-P energy: -34.903 tors. eta vs tors. theta energy: -68.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -661.763705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.763705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.763705 (E_RNA) where: Base-Base interactions energy: -449.899 where: short stacking energy: -208.073 Base-Backbone interact. energy: -1.000 local terms energy: -210.864262 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -42.781 flat angles C4'-P-C4' energy: -47.328 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -605.387873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.387873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.387873 (E_RNA) where: Base-Base interactions energy: -399.293 where: short stacking energy: -165.115 Base-Backbone interact. energy: -1.118 local terms energy: -204.976046 where: bonds (distance) C4'-P energy: -46.567 bonds (distance) P-C4' energy: -47.280 flat angles C4'-P-C4' energy: -46.302 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -40.098 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: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -606.203972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.203972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.203972 (E_RNA) where: Base-Base interactions energy: -415.097 where: short stacking energy: -188.625 Base-Backbone interact. energy: -0.267 local terms energy: -190.839914 where: bonds (distance) C4'-P energy: -36.585 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -40.997 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -525.024872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.024872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.024872 (E_RNA) where: Base-Base interactions energy: -352.009 where: short stacking energy: -151.925 Base-Backbone interact. energy: -1.386 local terms energy: -171.629709 where: bonds (distance) C4'-P energy: -35.039 bonds (distance) P-C4' energy: -43.300 flat angles C4'-P-C4' energy: -43.410 flat angles P-C4'-P energy: -20.945 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: 6, replica: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -495.875592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.875592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.875592 (E_RNA) where: Base-Base interactions energy: -307.932 where: short stacking energy: -141.232 Base-Backbone interact. energy: -1.161 local terms energy: -186.783387 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -49.710 flat angles C4'-P-C4' energy: -39.651 flat angles P-C4'-P energy: -27.593 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: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -390.167469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.167469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.167469 (E_RNA) where: Base-Base interactions energy: -224.291 where: short stacking energy: -109.591 Base-Backbone interact. energy: 0.273 local terms energy: -166.149171 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -46.526 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -21.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -410.725697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.725697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.725697 (E_RNA) where: Base-Base interactions energy: -242.105 where: short stacking energy: -108.652 Base-Backbone interact. energy: -1.702 local terms energy: -166.919011 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -42.724 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -20.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -271.947494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.947494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.947494 (E_RNA) where: Base-Base interactions energy: -148.451 where: short stacking energy: -70.073 Base-Backbone interact. energy: 2.398 local terms energy: -125.895181 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -40.762 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -3.918 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: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -206.158409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.158409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.158409 (E_RNA) where: Base-Base interactions energy: -78.416 where: short stacking energy: -57.157 Base-Backbone interact. energy: 6.556 local terms energy: -134.298984 where: bonds (distance) C4'-P energy: -42.355 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: 6.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -752.766841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.766841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.766841 (E_RNA) where: Base-Base interactions energy: -498.725 where: short stacking energy: -216.303 Base-Backbone interact. energy: -1.252 local terms energy: -252.790371 where: bonds (distance) C4'-P energy: -44.625 bonds (distance) P-C4' energy: -49.103 flat angles C4'-P-C4' energy: -54.374 flat angles P-C4'-P energy: -38.422 tors. eta vs tors. theta energy: -66.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -654.497439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.497439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.497439 (E_RNA) where: Base-Base interactions energy: -423.577 where: short stacking energy: -200.718 Base-Backbone interact. energy: -0.784 local terms energy: -230.136568 where: bonds (distance) C4'-P energy: -48.390 bonds (distance) P-C4' energy: -49.199 flat angles C4'-P-C4' energy: -44.942 flat angles P-C4'-P energy: -35.256 tors. eta vs tors. theta energy: -52.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -655.583472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.583472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.583472 (E_RNA) where: Base-Base interactions energy: -423.342 where: short stacking energy: -202.459 Base-Backbone interact. energy: 0.858 local terms energy: -233.099445 where: bonds (distance) C4'-P energy: -49.622 bonds (distance) P-C4' energy: -42.829 flat angles C4'-P-C4' energy: -44.963 flat angles P-C4'-P energy: -36.698 tors. eta vs tors. theta energy: -58.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -611.058841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.058841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.058841 (E_RNA) where: Base-Base interactions energy: -413.402 where: short stacking energy: -173.560 Base-Backbone interact. energy: -0.666 local terms energy: -196.990913 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -45.208 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -41.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -565.439689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.439689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.439689 (E_RNA) where: Base-Base interactions energy: -378.135 where: short stacking energy: -172.688 Base-Backbone interact. energy: -1.400 local terms energy: -185.904592 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -42.163 flat angles C4'-P-C4' energy: -38.394 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -41.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -498.334956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.334956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.334956 (E_RNA) where: Base-Base interactions energy: -310.480 where: short stacking energy: -140.576 Base-Backbone interact. energy: -2.086 local terms energy: -185.768973 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -38.508 flat angles C4'-P-C4' energy: -45.198 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -34.695 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: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -414.408762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.408762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.408762 (E_RNA) where: Base-Base interactions energy: -259.932 where: short stacking energy: -110.834 Base-Backbone interact. energy: 0.775 local terms energy: -155.251754 where: bonds (distance) C4'-P energy: -44.366 bonds (distance) P-C4' energy: -37.323 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -19.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -406.577634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.577634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.577634 (E_RNA) where: Base-Base interactions energy: -243.072 where: short stacking energy: -112.956 Base-Backbone interact. energy: -0.379 local terms energy: -163.126545 where: bonds (distance) C4'-P energy: -37.584 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -37.496 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -21.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -291.115329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.115329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.115329 (E_RNA) where: Base-Base interactions energy: -132.345 where: short stacking energy: -79.418 Base-Backbone interact. energy: 2.047 local terms energy: -160.816950 where: bonds (distance) C4'-P energy: -44.811 bonds (distance) P-C4' energy: -45.315 flat angles C4'-P-C4' energy: -45.439 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -0.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -223.593850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.593850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.593850 (E_RNA) where: Base-Base interactions energy: -93.325 where: short stacking energy: -58.636 Base-Backbone interact. energy: -0.023 local terms energy: -130.245507 where: bonds (distance) C4'-P energy: -38.698 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -39.147 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -2.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -759.515174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.515174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.515174 (E_RNA) where: Base-Base interactions energy: -517.328 where: short stacking energy: -229.358 Base-Backbone interact. energy: -0.831 local terms energy: -241.356850 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -41.988 flat angles C4'-P-C4' energy: -50.170 flat angles P-C4'-P energy: -37.949 tors. eta vs tors. theta energy: -71.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -642.266009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.266009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.266009 (E_RNA) where: Base-Base interactions energy: -437.005 where: short stacking energy: -171.012 Base-Backbone interact. energy: -1.099 local terms energy: -204.161955 where: bonds (distance) C4'-P energy: -46.297 bonds (distance) P-C4' energy: -45.040 flat angles C4'-P-C4' energy: -43.395 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -40.456 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: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -639.901762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.901762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.901762 (E_RNA) where: Base-Base interactions energy: -407.508 where: short stacking energy: -191.222 Base-Backbone interact. energy: 2.003 local terms energy: -234.396652 where: bonds (distance) C4'-P energy: -43.738 bonds (distance) P-C4' energy: -48.622 flat angles C4'-P-C4' energy: -45.006 flat angles P-C4'-P energy: -36.847 tors. eta vs tors. theta energy: -60.183 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: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -609.118444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.118444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.118444 (E_RNA) where: Base-Base interactions energy: -399.137 where: short stacking energy: -178.709 Base-Backbone interact. energy: 2.008 local terms energy: -211.989778 where: bonds (distance) C4'-P energy: -46.191 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -40.397 flat angles P-C4'-P energy: -32.678 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -542.650982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.650982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.650982 (E_RNA) where: Base-Base interactions energy: -358.069 where: short stacking energy: -144.276 Base-Backbone interact. energy: -1.284 local terms energy: -183.297430 where: bonds (distance) C4'-P energy: -40.035 bonds (distance) P-C4' energy: -43.422 flat angles C4'-P-C4' energy: -45.527 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -25.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -412.609577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.609577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.609577 (E_RNA) where: Base-Base interactions energy: -236.542 where: short stacking energy: -123.815 Base-Backbone interact. energy: -0.751 local terms energy: -175.317132 where: bonds (distance) C4'-P energy: -37.192 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -42.904 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -32.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -396.257642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.257642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.257642 (E_RNA) where: Base-Base interactions energy: -237.865 where: short stacking energy: -117.441 Base-Backbone interact. energy: 1.288 local terms energy: -159.680887 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -48.487 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -22.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -295.126389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.126389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.126389 (E_RNA) where: Base-Base interactions energy: -141.889 where: short stacking energy: -89.744 Base-Backbone interact. energy: 0.916 local terms energy: -154.152557 where: bonds (distance) C4'-P energy: -42.228 bonds (distance) P-C4' energy: -44.015 flat angles C4'-P-C4' energy: -43.875 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -1.622 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: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -329.115657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.115657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.115657 (E_RNA) where: Base-Base interactions energy: -193.845 where: short stacking energy: -90.954 Base-Backbone interact. energy: -0.857 local terms energy: -134.414281 where: bonds (distance) C4'-P energy: -32.885 bonds (distance) P-C4' energy: -39.769 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -7.534 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: 10, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -207.100257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.100257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.100257 (E_RNA) where: Base-Base interactions energy: -81.589 where: short stacking energy: -62.711 Base-Backbone interact. energy: -0.892 local terms energy: -124.619309 where: bonds (distance) C4'-P energy: -33.991 bonds (distance) P-C4' energy: -40.365 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: 2.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -749.758199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.758199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.758199 (E_RNA) where: Base-Base interactions energy: -512.370 where: short stacking energy: -228.434 Base-Backbone interact. energy: -1.322 local terms energy: -236.065913 where: bonds (distance) C4'-P energy: -43.237 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -42.576 flat angles P-C4'-P energy: -34.644 tors. eta vs tors. theta energy: -71.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -670.213453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.213453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.213453 (E_RNA) where: Base-Base interactions energy: -478.142 where: short stacking energy: -183.070 Base-Backbone interact. energy: -1.940 local terms energy: -190.130994 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -42.174 flat angles C4'-P-C4' energy: -51.336 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -32.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -662.001031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.001031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.001031 (E_RNA) where: Base-Base interactions energy: -412.746 where: short stacking energy: -205.137 Base-Backbone interact. energy: 0.038 local terms energy: -249.292496 where: bonds (distance) C4'-P energy: -48.872 bonds (distance) P-C4' energy: -48.329 flat angles C4'-P-C4' energy: -49.486 flat angles P-C4'-P energy: -31.392 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: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -597.755660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.755660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.755660 (E_RNA) where: Base-Base interactions energy: -401.111 where: short stacking energy: -187.198 Base-Backbone interact. energy: 0.718 local terms energy: -197.363568 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -40.780 flat angles C4'-P-C4' energy: -47.472 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -43.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -543.637201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.637201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.637201 (E_RNA) where: Base-Base interactions energy: -352.142 where: short stacking energy: -171.549 Base-Backbone interact. energy: -0.527 local terms energy: -190.967900 where: bonds (distance) C4'-P energy: -39.579 bonds (distance) P-C4' energy: -38.209 flat angles C4'-P-C4' energy: -42.793 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -37.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -422.398259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.398259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.398259 (E_RNA) where: Base-Base interactions energy: -265.611 where: short stacking energy: -140.241 Base-Backbone interact. energy: 0.553 local terms energy: -157.339704 where: bonds (distance) C4'-P energy: -35.087 bonds (distance) P-C4' energy: -34.633 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -20.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -422.470162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.470162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.470162 (E_RNA) where: Base-Base interactions energy: -256.114 where: short stacking energy: -127.861 Base-Backbone interact. energy: 1.112 local terms energy: -167.467725 where: bonds (distance) C4'-P energy: -43.629 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -25.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -328.183758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.183758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.183758 (E_RNA) where: Base-Base interactions energy: -183.697 where: short stacking energy: -93.636 Base-Backbone interact. energy: -0.546 local terms energy: -143.941002 where: bonds (distance) C4'-P energy: -38.101 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -6.384 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: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -360.649661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.649661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.649661 (E_RNA) where: Base-Base interactions energy: -220.263 where: short stacking energy: -91.687 Base-Backbone interact. energy: -1.078 local terms energy: -139.308975 where: bonds (distance) C4'-P energy: -39.142 bonds (distance) P-C4' energy: -50.688 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -13.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -224.307219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.307219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.307219 (E_RNA) where: Base-Base interactions energy: -91.036 where: short stacking energy: -74.582 Base-Backbone interact. energy: -2.600 local terms energy: -130.671553 where: bonds (distance) C4'-P energy: -38.248 bonds (distance) P-C4' energy: -41.507 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: 5.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -758.412733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.412733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.412733 (E_RNA) where: Base-Base interactions energy: -508.122 where: short stacking energy: -215.495 Base-Backbone interact. energy: -0.513 local terms energy: -249.777604 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -49.318 flat angles C4'-P-C4' energy: -52.610 flat angles P-C4'-P energy: -37.148 tors. eta vs tors. theta energy: -69.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -659.669898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.669898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.669898 (E_RNA) where: Base-Base interactions energy: -422.079 where: short stacking energy: -211.658 Base-Backbone interact. energy: 0.886 local terms energy: -238.476808 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -50.005 flat angles C4'-P-C4' energy: -46.636 flat angles P-C4'-P energy: -36.008 tors. eta vs tors. theta energy: -65.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -623.359543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.359543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.359543 (E_RNA) where: Base-Base interactions energy: -428.125 where: short stacking energy: -168.308 Base-Backbone interact. energy: -0.062 local terms energy: -195.172308 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -42.875 flat angles C4'-P-C4' energy: -45.902 flat angles P-C4'-P energy: -35.161 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: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -629.262332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.262332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.262332 (E_RNA) where: Base-Base interactions energy: -427.079 where: short stacking energy: -173.259 Base-Backbone interact. energy: 0.232 local terms energy: -202.415301 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -43.525 flat angles C4'-P-C4' energy: -45.742 flat angles P-C4'-P energy: -32.828 tors. eta vs tors. theta energy: -42.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -545.493872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.493872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.493872 (E_RNA) where: Base-Base interactions energy: -354.953 where: short stacking energy: -154.977 Base-Backbone interact. energy: -1.748 local terms energy: -188.792249 where: bonds (distance) C4'-P energy: -36.163 bonds (distance) P-C4' energy: -37.261 flat angles C4'-P-C4' energy: -50.011 flat angles P-C4'-P energy: -30.865 tors. eta vs tors. theta energy: -34.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -437.781358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.781358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.781358 (E_RNA) where: Base-Base interactions energy: -252.925 where: short stacking energy: -128.529 Base-Backbone interact. energy: -0.723 local terms energy: -184.133448 where: bonds (distance) C4'-P energy: -41.345 bonds (distance) P-C4' energy: -41.639 flat angles C4'-P-C4' energy: -43.326 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -25.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -399.354864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.354864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.354864 (E_RNA) where: Base-Base interactions energy: -233.467 where: short stacking energy: -144.418 Base-Backbone interact. energy: -0.397 local terms energy: -165.490151 where: bonds (distance) C4'-P energy: -45.941 bonds (distance) P-C4' energy: -39.885 flat angles C4'-P-C4' energy: -38.186 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -29.857 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: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -388.128355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.128355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.128355 (E_RNA) where: Base-Base interactions energy: -225.285 where: short stacking energy: -107.831 Base-Backbone interact. energy: -0.953 local terms energy: -161.890730 where: bonds (distance) C4'-P energy: -40.830 bonds (distance) P-C4' energy: -36.339 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -19.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -328.479479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.479479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.479479 (E_RNA) where: Base-Base interactions energy: -168.413 where: short stacking energy: -89.778 Base-Backbone interact. energy: -0.925 local terms energy: -159.142048 where: bonds (distance) C4'-P energy: -40.569 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -18.178 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: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -212.169387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.169387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.169387 (E_RNA) where: Base-Base interactions energy: -99.917 where: short stacking energy: -59.180 Base-Backbone interact. energy: 0.279 local terms energy: -112.531309 where: bonds (distance) C4'-P energy: -34.692 bonds (distance) P-C4' energy: -37.742 flat angles C4'-P-C4' energy: -40.183 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: 10.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -766.287731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.287731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.287731 (E_RNA) where: Base-Base interactions energy: -525.874 where: short stacking energy: -234.090 Base-Backbone interact. energy: -0.531 local terms energy: -239.883102 where: bonds (distance) C4'-P energy: -51.994 bonds (distance) P-C4' energy: -41.134 flat angles C4'-P-C4' energy: -49.981 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -65.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -628.680906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.680906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.680906 (E_RNA) where: Base-Base interactions energy: -400.572 where: short stacking energy: -189.559 Base-Backbone interact. energy: -0.117 local terms energy: -227.992413 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -48.396 flat angles C4'-P-C4' energy: -48.363 flat angles P-C4'-P energy: -33.037 tors. eta vs tors. theta energy: -56.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -627.693847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.693847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.693847 (E_RNA) where: Base-Base interactions energy: -405.439 where: short stacking energy: -192.992 Base-Backbone interact. energy: -0.865 local terms energy: -221.389378 where: bonds (distance) C4'-P energy: -41.973 bonds (distance) P-C4' energy: -52.274 flat angles C4'-P-C4' energy: -39.407 flat angles P-C4'-P energy: -36.374 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -594.829879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.829879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.829879 (E_RNA) where: Base-Base interactions energy: -416.339 where: short stacking energy: -170.030 Base-Backbone interact. energy: -1.150 local terms energy: -177.341476 where: bonds (distance) C4'-P energy: -46.452 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -42.872 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -31.429 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: 5, replica: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -461.120010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.120010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.120010 (E_RNA) where: Base-Base interactions energy: -291.759 where: short stacking energy: -133.104 Base-Backbone interact. energy: 1.077 local terms energy: -170.438522 where: bonds (distance) C4'-P energy: -43.366 bonds (distance) P-C4' energy: -47.388 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -21.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -534.999037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.999037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.999037 (E_RNA) where: Base-Base interactions energy: -344.740 where: short stacking energy: -147.200 Base-Backbone interact. energy: -0.374 local terms energy: -189.884590 where: bonds (distance) C4'-P energy: -48.679 bonds (distance) P-C4' energy: -39.446 flat angles C4'-P-C4' energy: -44.819 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -29.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -438.335678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.335678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.335678 (E_RNA) where: Base-Base interactions energy: -264.714 where: short stacking energy: -141.511 Base-Backbone interact. energy: -0.416 local terms energy: -173.206374 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -45.229 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -372.937483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.937483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.937483 (E_RNA) where: Base-Base interactions energy: -202.871 where: short stacking energy: -105.118 Base-Backbone interact. energy: -0.016 local terms energy: -170.050432 where: bonds (distance) C4'-P energy: -44.541 bonds (distance) P-C4' energy: -44.993 flat angles C4'-P-C4' energy: -38.686 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -15.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -321.045703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.045703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.045703 (E_RNA) where: Base-Base interactions energy: -179.264 where: short stacking energy: -93.596 Base-Backbone interact. energy: -0.384 local terms energy: -141.398490 where: bonds (distance) C4'-P energy: -37.577 bonds (distance) P-C4' energy: -40.727 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -10.231 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: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -217.424194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.424194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.424194 (E_RNA) where: Base-Base interactions energy: -108.652 where: short stacking energy: -60.161 Base-Backbone interact. energy: -0.973 local terms energy: -107.798762 where: bonds (distance) C4'-P energy: -36.777 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: 7.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -747.273512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.273512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.273512 (E_RNA) where: Base-Base interactions energy: -507.524 where: short stacking energy: -222.289 Base-Backbone interact. energy: -0.780 local terms energy: -238.969504 where: bonds (distance) C4'-P energy: -43.176 bonds (distance) P-C4' energy: -38.877 flat angles C4'-P-C4' energy: -53.603 flat angles P-C4'-P energy: -36.816 tors. eta vs tors. theta energy: -66.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -643.731231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.731231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.731231 (E_RNA) where: Base-Base interactions energy: -414.212 where: short stacking energy: -204.875 Base-Backbone interact. energy: -0.465 local terms energy: -229.053864 where: bonds (distance) C4'-P energy: -40.888 bonds (distance) P-C4' energy: -44.878 flat angles C4'-P-C4' energy: -52.929 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -61.050 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: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -637.366098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.366098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.366098 (E_RNA) where: Base-Base interactions energy: -424.110 where: short stacking energy: -188.491 Base-Backbone interact. energy: -0.758 local terms energy: -212.497246 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -46.618 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -601.619211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.619211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.619211 (E_RNA) where: Base-Base interactions energy: -408.207 where: short stacking energy: -164.992 Base-Backbone interact. energy: 2.102 local terms energy: -195.514243 where: bonds (distance) C4'-P energy: -41.881 bonds (distance) P-C4' energy: -47.014 flat angles C4'-P-C4' energy: -44.424 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -34.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -498.679286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.679286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.679286 (E_RNA) where: Base-Base interactions energy: -343.245 where: short stacking energy: -144.401 Base-Backbone interact. energy: 0.085 local terms energy: -155.519747 where: bonds (distance) C4'-P energy: -33.488 bonds (distance) P-C4' energy: -34.144 flat angles C4'-P-C4' energy: -40.479 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -22.327 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: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -461.798836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.798836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.798836 (E_RNA) where: Base-Base interactions energy: -262.895 where: short stacking energy: -134.899 Base-Backbone interact. energy: -1.052 local terms energy: -197.852176 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -40.375 flat angles C4'-P-C4' energy: -42.885 flat angles P-C4'-P energy: -42.195 tors. eta vs tors. theta energy: -32.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -458.128410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.128410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.128410 (E_RNA) where: Base-Base interactions energy: -305.768 where: short stacking energy: -129.642 Base-Backbone interact. energy: -0.852 local terms energy: -151.509275 where: bonds (distance) C4'-P energy: -36.488 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -16.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -357.679567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.679567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.679567 (E_RNA) where: Base-Base interactions energy: -204.035 where: short stacking energy: -104.358 Base-Backbone interact. energy: -0.461 local terms energy: -153.183220 where: bonds (distance) C4'-P energy: -35.770 bonds (distance) P-C4' energy: -46.591 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -15.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -315.356443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.356443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.356443 (E_RNA) where: Base-Base interactions energy: -179.754 where: short stacking energy: -96.003 Base-Backbone interact. energy: 3.591 local terms energy: -139.192943 where: bonds (distance) C4'-P energy: -34.427 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -43.092 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -8.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -251.840588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.840588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.840588 (E_RNA) where: Base-Base interactions energy: -116.146 where: short stacking energy: -79.073 Base-Backbone interact. energy: -0.769 local terms energy: -134.925005 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -41.485 flat angles C4'-P-C4' energy: -46.278 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -4.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -765.736998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.736998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.736998 (E_RNA) where: Base-Base interactions energy: -522.282 where: short stacking energy: -233.995 Base-Backbone interact. energy: -0.492 local terms energy: -242.963314 where: bonds (distance) C4'-P energy: -49.234 bonds (distance) P-C4' energy: -44.508 flat angles C4'-P-C4' energy: -50.255 flat angles P-C4'-P energy: -37.200 tors. eta vs tors. theta energy: -61.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -652.541252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.541252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.541252 (E_RNA) where: Base-Base interactions energy: -418.415 where: short stacking energy: -198.079 Base-Backbone interact. energy: -0.709 local terms energy: -233.416971 where: bonds (distance) C4'-P energy: -43.100 bonds (distance) P-C4' energy: -41.634 flat angles C4'-P-C4' energy: -54.510 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -59.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -640.191838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.191838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.191838 (E_RNA) where: Base-Base interactions energy: -421.806 where: short stacking energy: -191.491 Base-Backbone interact. energy: -1.858 local terms energy: -216.528014 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -39.789 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -33.682 tors. eta vs tors. theta energy: -51.940 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: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -605.516708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.516708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.516708 (E_RNA) where: Base-Base interactions energy: -406.170 where: short stacking energy: -173.258 Base-Backbone interact. energy: -0.206 local terms energy: -199.141318 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -45.917 flat angles C4'-P-C4' energy: -46.446 flat angles P-C4'-P energy: -30.314 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -493.703160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.703160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.703160 (E_RNA) where: Base-Base interactions energy: -311.910 where: short stacking energy: -153.726 Base-Backbone interact. energy: -0.772 local terms energy: -181.021515 where: bonds (distance) C4'-P energy: -42.751 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -39.157 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -32.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -532.771322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.771322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.771322 (E_RNA) where: Base-Base interactions energy: -362.204 where: short stacking energy: -134.558 Base-Backbone interact. energy: 0.154 local terms energy: -170.721801 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -37.180 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -37.163 tors. eta vs tors. theta energy: -33.211 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: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -453.580963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.580963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.580963 (E_RNA) where: Base-Base interactions energy: -270.714 where: short stacking energy: -125.746 Base-Backbone interact. energy: 0.430 local terms energy: -183.297133 where: bonds (distance) C4'-P energy: -43.443 bonds (distance) P-C4' energy: -42.300 flat angles C4'-P-C4' energy: -42.331 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -28.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -345.765796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.765796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.765796 (E_RNA) where: Base-Base interactions energy: -198.303 where: short stacking energy: -104.940 Base-Backbone interact. energy: -0.379 local terms energy: -147.084368 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -37.788 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -22.043 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: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -321.763620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.763620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.763620 (E_RNA) where: Base-Base interactions energy: -189.192 where: short stacking energy: -103.813 Base-Backbone interact. energy: 1.724 local terms energy: -134.295456 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -8.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -191.424671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.424671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.424671 (E_RNA) where: Base-Base interactions energy: -82.989 where: short stacking energy: -62.905 Base-Backbone interact. energy: 0.550 local terms energy: -108.985397 where: bonds (distance) C4'-P energy: -39.086 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -1.745 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: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -749.218586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.218586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.218586 (E_RNA) where: Base-Base interactions energy: -509.656 where: short stacking energy: -219.591 Base-Backbone interact. energy: -1.876 local terms energy: -237.686953 where: bonds (distance) C4'-P energy: -43.495 bonds (distance) P-C4' energy: -50.729 flat angles C4'-P-C4' energy: -44.815 flat angles P-C4'-P energy: -35.583 tors. eta vs tors. theta energy: -63.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -659.791643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.791643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.791643 (E_RNA) where: Base-Base interactions energy: -436.375 where: short stacking energy: -205.221 Base-Backbone interact. energy: -1.294 local terms energy: -222.122855 where: bonds (distance) C4'-P energy: -44.094 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -45.034 flat angles P-C4'-P energy: -32.500 tors. eta vs tors. theta energy: -56.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -636.636613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.636613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.636613 (E_RNA) where: Base-Base interactions energy: -431.526 where: short stacking energy: -196.412 Base-Backbone interact. energy: -1.757 local terms energy: -203.353405 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -39.922 flat angles C4'-P-C4' energy: -46.774 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -44.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -619.992865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.992865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.992865 (E_RNA) where: Base-Base interactions energy: -416.408 where: short stacking energy: -181.655 Base-Backbone interact. energy: -1.007 local terms energy: -202.578559 where: bonds (distance) C4'-P energy: -45.519 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -51.902 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -36.615 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: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -496.280679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.280679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.280679 (E_RNA) where: Base-Base interactions energy: -332.967 where: short stacking energy: -123.368 Base-Backbone interact. energy: -0.406 local terms energy: -162.907985 where: bonds (distance) C4'-P energy: -46.390 bonds (distance) P-C4' energy: -40.555 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -23.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -495.666524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.666524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.666524 (E_RNA) where: Base-Base interactions energy: -316.508 where: short stacking energy: -152.033 Base-Backbone interact. energy: 0.285 local terms energy: -179.443605 where: bonds (distance) C4'-P energy: -40.317 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -40.974 flat angles P-C4'-P energy: -30.113 tors. eta vs tors. theta energy: -28.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -477.874746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.874746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.874746 (E_RNA) where: Base-Base interactions energy: -322.576 where: short stacking energy: -124.385 Base-Backbone interact. energy: 1.618 local terms energy: -156.916783 where: bonds (distance) C4'-P energy: -39.869 bonds (distance) P-C4' energy: -37.733 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -17.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -351.727148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.727148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.727148 (E_RNA) where: Base-Base interactions energy: -210.279 where: short stacking energy: -116.453 Base-Backbone interact. energy: 0.977 local terms energy: -142.425715 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -14.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -301.988434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.988434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.988434 (E_RNA) where: Base-Base interactions energy: -153.386 where: short stacking energy: -77.642 Base-Backbone interact. energy: -1.378 local terms energy: -147.224164 where: bonds (distance) C4'-P energy: -42.158 bonds (distance) P-C4' energy: -38.310 flat angles C4'-P-C4' energy: -37.657 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -2.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -235.060056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.060056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.060056 (E_RNA) where: Base-Base interactions energy: -109.013 where: short stacking energy: -73.996 Base-Backbone interact. energy: 0.159 local terms energy: -126.205437 where: bonds (distance) C4'-P energy: -35.880 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: 2.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -750.652097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.652097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.652097 (E_RNA) where: Base-Base interactions energy: -497.484 where: short stacking energy: -226.012 Base-Backbone interact. energy: -0.994 local terms energy: -252.173573 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -48.188 flat angles C4'-P-C4' energy: -52.833 flat angles P-C4'-P energy: -39.765 tors. eta vs tors. theta energy: -71.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -661.912196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.912196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.912196 (E_RNA) where: Base-Base interactions energy: -425.212 where: short stacking energy: -213.897 Base-Backbone interact. energy: -0.190 local terms energy: -236.510514 where: bonds (distance) C4'-P energy: -46.350 bonds (distance) P-C4' energy: -46.702 flat angles C4'-P-C4' energy: -51.094 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -64.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -629.465058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.465058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.465058 (E_RNA) where: Base-Base interactions energy: -419.209 where: short stacking energy: -166.023 Base-Backbone interact. energy: -2.090 local terms energy: -208.165659 where: bonds (distance) C4'-P energy: -46.189 bonds (distance) P-C4' energy: -40.783 flat angles C4'-P-C4' energy: -43.380 flat angles P-C4'-P energy: -35.492 tors. eta vs tors. theta energy: -42.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -618.736316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.736316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.736316 (E_RNA) where: Base-Base interactions energy: -422.141 where: short stacking energy: -163.171 Base-Backbone interact. energy: -0.834 local terms energy: -195.761045 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -51.363 flat angles C4'-P-C4' energy: -41.317 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -45.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -507.508099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.508099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.508099 (E_RNA) where: Base-Base interactions energy: -322.226 where: short stacking energy: -137.397 Base-Backbone interact. energy: -0.038 local terms energy: -185.244043 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -45.486 flat angles C4'-P-C4' energy: -39.972 flat angles P-C4'-P energy: -34.524 tors. eta vs tors. theta energy: -26.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -488.929942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.929942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.929942 (E_RNA) where: Base-Base interactions energy: -300.094 where: short stacking energy: -152.384 Base-Backbone interact. energy: -1.037 local terms energy: -187.798092 where: bonds (distance) C4'-P energy: -40.683 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -45.396 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -33.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -446.677725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.677725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.677725 (E_RNA) where: Base-Base interactions energy: -292.144 where: short stacking energy: -132.745 Base-Backbone interact. energy: -0.764 local terms energy: -153.770333 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -40.199 flat angles C4'-P-C4' energy: -39.457 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -18.722 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: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -342.071039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.071039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.071039 (E_RNA) where: Base-Base interactions energy: -190.372 where: short stacking energy: -89.858 Base-Backbone interact. energy: 0.906 local terms energy: -152.604765 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -43.021 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -15.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -268.038625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.038625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.038625 (E_RNA) where: Base-Base interactions energy: -153.728 where: short stacking energy: -72.412 Base-Backbone interact. energy: 2.394 local terms energy: -116.704566 where: bonds (distance) C4'-P energy: -37.262 bonds (distance) P-C4' energy: -36.662 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -0.756 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: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -206.866616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.866616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.866616 (E_RNA) where: Base-Base interactions energy: -91.277 where: short stacking energy: -54.272 Base-Backbone interact. energy: 0.720 local terms energy: -116.309860 where: bonds (distance) C4'-P energy: -33.081 bonds (distance) P-C4' energy: -49.118 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -6.525 tors. eta vs tors. theta energy: -4.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -751.380712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.380712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.380712 (E_RNA) where: Base-Base interactions energy: -507.502 where: short stacking energy: -218.010 Base-Backbone interact. energy: -1.379 local terms energy: -242.500087 where: bonds (distance) C4'-P energy: -44.808 bonds (distance) P-C4' energy: -44.408 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -40.950 tors. eta vs tors. theta energy: -64.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -668.136578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.136578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.136578 (E_RNA) where: Base-Base interactions energy: -444.856 where: short stacking energy: -190.063 Base-Backbone interact. energy: -0.636 local terms energy: -222.643897 where: bonds (distance) C4'-P energy: -42.090 bonds (distance) P-C4' energy: -52.529 flat angles C4'-P-C4' energy: -48.998 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -56.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -649.008239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.008239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.008239 (E_RNA) where: Base-Base interactions energy: -426.118 where: short stacking energy: -210.388 Base-Backbone interact. energy: -0.546 local terms energy: -222.344567 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -45.952 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -54.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -614.680825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.680825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.680825 (E_RNA) where: Base-Base interactions energy: -419.544 where: short stacking energy: -169.430 Base-Backbone interact. energy: -0.908 local terms energy: -194.228850 where: bonds (distance) C4'-P energy: -50.743 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -49.952 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -34.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -503.600565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.600565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.600565 (E_RNA) where: Base-Base interactions energy: -316.312 where: short stacking energy: -153.150 Base-Backbone interact. energy: -1.732 local terms energy: -185.556278 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -40.347 flat angles C4'-P-C4' energy: -44.639 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -46.339 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: 6, replica: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -483.873340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.873340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.873340 (E_RNA) where: Base-Base interactions energy: -316.759 where: short stacking energy: -137.612 Base-Backbone interact. energy: 0.151 local terms energy: -167.265810 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -30.211 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: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -441.619848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.619848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.619848 (E_RNA) where: Base-Base interactions energy: -283.902 where: short stacking energy: -125.971 Base-Backbone interact. energy: -0.175 local terms energy: -157.543183 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -21.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -397.435765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.435765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.435765 (E_RNA) where: Base-Base interactions energy: -238.679 where: short stacking energy: -128.193 Base-Backbone interact. energy: 4.039 local terms energy: -162.795473 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -43.207 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -21.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -328.771407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.771407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.771407 (E_RNA) where: Base-Base interactions energy: -191.730 where: short stacking energy: -92.248 Base-Backbone interact. energy: 1.461 local terms energy: -138.502251 where: bonds (distance) C4'-P energy: -41.718 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -41.177 flat angles P-C4'-P energy: -7.760 tors. eta vs tors. theta energy: -5.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -213.388351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.388351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.388351 (E_RNA) where: Base-Base interactions energy: -72.060 where: short stacking energy: -58.150 Base-Backbone interact. energy: 5.174 local terms energy: -146.501492 where: bonds (distance) C4'-P energy: -42.418 bonds (distance) P-C4' energy: -44.788 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: 6.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -756.396710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.396710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.396710 (E_RNA) where: Base-Base interactions energy: -518.242 where: short stacking energy: -219.322 Base-Backbone interact. energy: -1.297 local terms energy: -236.858103 where: bonds (distance) C4'-P energy: -39.978 bonds (distance) P-C4' energy: -51.188 flat angles C4'-P-C4' energy: -50.754 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -66.041 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: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -685.326489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.326489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.326489 (E_RNA) where: Base-Base interactions energy: -464.022 where: short stacking energy: -189.831 Base-Backbone interact. energy: 0.780 local terms energy: -222.084919 where: bonds (distance) C4'-P energy: -46.144 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -47.580 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -665.763549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.763549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.763549 (E_RNA) where: Base-Base interactions energy: -420.271 where: short stacking energy: -220.754 Base-Backbone interact. energy: -0.235 local terms energy: -245.257498 where: bonds (distance) C4'-P energy: -52.640 bonds (distance) P-C4' energy: -45.563 flat angles C4'-P-C4' energy: -50.412 flat angles P-C4'-P energy: -36.836 tors. eta vs tors. theta energy: -59.805 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: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -649.495086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.495086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.495086 (E_RNA) where: Base-Base interactions energy: -443.464 where: short stacking energy: -186.656 Base-Backbone interact. energy: -0.538 local terms energy: -205.492976 where: bonds (distance) C4'-P energy: -41.375 bonds (distance) P-C4' energy: -46.868 flat angles C4'-P-C4' energy: -43.718 flat angles P-C4'-P energy: -36.897 tors. eta vs tors. theta energy: -36.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -512.517486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.517486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.517486 (E_RNA) where: Base-Base interactions energy: -327.486 where: short stacking energy: -148.252 Base-Backbone interact. energy: -2.070 local terms energy: -182.961658 where: bonds (distance) C4'-P energy: -35.256 bonds (distance) P-C4' energy: -46.150 flat angles C4'-P-C4' energy: -46.205 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -26.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -437.164586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.164586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.164586 (E_RNA) where: Base-Base interactions energy: -270.602 where: short stacking energy: -131.139 Base-Backbone interact. energy: 0.755 local terms energy: -167.316937 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -47.145 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -22.241 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: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -445.355246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.355246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.355246 (E_RNA) where: Base-Base interactions energy: -267.504 where: short stacking energy: -114.211 Base-Backbone interact. energy: 1.106 local terms energy: -178.957115 where: bonds (distance) C4'-P energy: -47.868 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -45.180 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -25.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -384.808754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.808754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.808754 (E_RNA) where: Base-Base interactions energy: -217.275 where: short stacking energy: -101.412 Base-Backbone interact. energy: -0.754 local terms energy: -166.780467 where: bonds (distance) C4'-P energy: -39.913 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -39.774 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -18.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -315.328456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.328456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.328456 (E_RNA) where: Base-Base interactions energy: -167.558 where: short stacking energy: -97.527 Base-Backbone interact. energy: -0.047 local terms energy: -147.723125 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -40.635 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -12.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -217.157901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.157901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.157901 (E_RNA) where: Base-Base interactions energy: -87.359 where: short stacking energy: -47.416 Base-Backbone interact. energy: -0.907 local terms energy: -128.891327 where: bonds (distance) C4'-P energy: -44.438 bonds (distance) P-C4' energy: -41.716 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: 8.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -748.331668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.331668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.331668 (E_RNA) where: Base-Base interactions energy: -502.877 where: short stacking energy: -225.751 Base-Backbone interact. energy: 1.053 local terms energy: -246.507873 where: bonds (distance) C4'-P energy: -47.801 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -47.904 flat angles P-C4'-P energy: -43.401 tors. eta vs tors. theta energy: -64.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -677.869693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.869693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.869693 (E_RNA) where: Base-Base interactions energy: -458.132 where: short stacking energy: -188.370 Base-Backbone interact. energy: -0.007 local terms energy: -219.730626 where: bonds (distance) C4'-P energy: -43.333 bonds (distance) P-C4' energy: -54.828 flat angles C4'-P-C4' energy: -40.843 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -48.714 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: 51 Temperature: 1.000000 Total energy: -648.786004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.786004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.786004 (E_RNA) where: Base-Base interactions energy: -419.775 where: short stacking energy: -202.367 Base-Backbone interact. energy: 1.867 local terms energy: -230.877752 where: bonds (distance) C4'-P energy: -42.688 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -53.011 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -61.964 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: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -635.589973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.589973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.589973 (E_RNA) where: Base-Base interactions energy: -440.193 where: short stacking energy: -180.255 Base-Backbone interact. energy: 0.973 local terms energy: -196.370405 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -40.513 flat angles C4'-P-C4' energy: -39.053 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -46.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -530.259573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.259573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.259573 (E_RNA) where: Base-Base interactions energy: -324.963 where: short stacking energy: -166.260 Base-Backbone interact. energy: 0.588 local terms energy: -205.885072 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -48.596 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -39.968 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: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -447.453654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.453654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.453654 (E_RNA) where: Base-Base interactions energy: -277.253 where: short stacking energy: -133.960 Base-Backbone interact. energy: -0.189 local terms energy: -170.011401 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -41.275 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -30.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -389.464867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.464867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.464867 (E_RNA) where: Base-Base interactions energy: -243.207 where: short stacking energy: -112.149 Base-Backbone interact. energy: 1.535 local terms energy: -147.792316 where: bonds (distance) C4'-P energy: -38.720 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -38.513 flat angles P-C4'-P energy: -29.299 tors. eta vs tors. theta energy: -10.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -416.939152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.939152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.939152 (E_RNA) where: Base-Base interactions energy: -249.601 where: short stacking energy: -124.572 Base-Backbone interact. energy: -0.285 local terms energy: -167.052975 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -45.395 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -29.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -340.348238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.348238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.348238 (E_RNA) where: Base-Base interactions energy: -190.413 where: short stacking energy: -107.964 Base-Backbone interact. energy: -0.382 local terms energy: -149.553732 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -39.171 flat angles C4'-P-C4' energy: -41.097 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -17.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -226.795031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.795031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.795031 (E_RNA) where: Base-Base interactions energy: -105.806 where: short stacking energy: -66.100 Base-Backbone interact. energy: 1.116 local terms energy: -122.105761 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -1.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -746.566289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.566289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.566289 (E_RNA) where: Base-Base interactions energy: -505.165 where: short stacking energy: -223.599 Base-Backbone interact. energy: -1.983 local terms energy: -239.418194 where: bonds (distance) C4'-P energy: -40.236 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -52.630 flat angles P-C4'-P energy: -36.652 tors. eta vs tors. theta energy: -66.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -680.007689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.007689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.007689 (E_RNA) where: Base-Base interactions energy: -456.371 where: short stacking energy: -180.950 Base-Backbone interact. energy: 4.001 local terms energy: -227.637061 where: bonds (distance) C4'-P energy: -47.632 bonds (distance) P-C4' energy: -50.217 flat angles C4'-P-C4' energy: -46.056 flat angles P-C4'-P energy: -34.156 tors. eta vs tors. theta energy: -49.575 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: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -654.656684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.656684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.656684 (E_RNA) where: Base-Base interactions energy: -421.131 where: short stacking energy: -194.447 Base-Backbone interact. energy: -2.763 local terms energy: -230.763298 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -44.871 flat angles C4'-P-C4' energy: -55.587 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -54.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -653.695014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.695014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.695014 (E_RNA) where: Base-Base interactions energy: -449.457 where: short stacking energy: -180.656 Base-Backbone interact. energy: -1.914 local terms energy: -202.323379 where: bonds (distance) C4'-P energy: -37.279 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -46.904 flat angles P-C4'-P energy: -28.779 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -497.145406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.145406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.145406 (E_RNA) where: Base-Base interactions energy: -324.705 where: short stacking energy: -149.201 Base-Backbone interact. energy: 0.697 local terms energy: -173.137997 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -46.280 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -29.818 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: 52 Temperature: 1.150000 Total energy: -485.931118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.931118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.931118 (E_RNA) where: Base-Base interactions energy: -305.561 where: short stacking energy: -144.152 Base-Backbone interact. energy: -0.507 local terms energy: -179.863087 where: bonds (distance) C4'-P energy: -36.254 bonds (distance) P-C4' energy: -48.469 flat angles C4'-P-C4' energy: -36.703 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -26.933 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: 52 Temperature: 1.200000 Total energy: -451.508373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.508373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.508373 (E_RNA) where: Base-Base interactions energy: -263.718 where: short stacking energy: -139.872 Base-Backbone interact. energy: -0.729 local terms energy: -187.061006 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -39.110 flat angles C4'-P-C4' energy: -48.559 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -27.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -364.078631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.078631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.078631 (E_RNA) where: Base-Base interactions energy: -223.497 where: short stacking energy: -115.006 Base-Backbone interact. energy: 0.642 local terms energy: -141.223347 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -41.366 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -16.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -275.822815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.822815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.822815 (E_RNA) where: Base-Base interactions energy: -135.281 where: short stacking energy: -90.857 Base-Backbone interact. energy: -0.945 local terms energy: -139.597101 where: bonds (distance) C4'-P energy: -32.349 bonds (distance) P-C4' energy: -37.612 flat angles C4'-P-C4' energy: -40.851 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -10.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -301.816807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.816807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.816807 (E_RNA) where: Base-Base interactions energy: -167.698 where: short stacking energy: -83.812 Base-Backbone interact. energy: -1.583 local terms energy: -132.536241 where: bonds (distance) C4'-P energy: -31.921 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -38.566 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -4.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -744.524856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.524856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.524856 (E_RNA) where: Base-Base interactions energy: -505.866 where: short stacking energy: -219.241 Base-Backbone interact. energy: -0.933 local terms energy: -237.726067 where: bonds (distance) C4'-P energy: -43.874 bonds (distance) P-C4' energy: -52.550 flat angles C4'-P-C4' energy: -46.700 flat angles P-C4'-P energy: -31.743 tors. eta vs tors. theta energy: -62.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -684.572575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.572575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.572575 (E_RNA) where: Base-Base interactions energy: -476.573 where: short stacking energy: -190.984 Base-Backbone interact. energy: 0.288 local terms energy: -208.287223 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -52.265 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -645.898225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.898225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.898225 (E_RNA) where: Base-Base interactions energy: -411.664 where: short stacking energy: -212.779 Base-Backbone interact. energy: 0.164 local terms energy: -234.398489 where: bonds (distance) C4'-P energy: -43.625 bonds (distance) P-C4' energy: -48.041 flat angles C4'-P-C4' energy: -51.719 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -67.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -653.257254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.257254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.257254 (E_RNA) where: Base-Base interactions energy: -444.563 where: short stacking energy: -196.483 Base-Backbone interact. energy: -1.761 local terms energy: -206.932587 where: bonds (distance) C4'-P energy: -33.551 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -47.635 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -56.097 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: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -496.594812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.594812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.594812 (E_RNA) where: Base-Base interactions energy: -307.360 where: short stacking energy: -139.400 Base-Backbone interact. energy: -2.519 local terms energy: -186.716239 where: bonds (distance) C4'-P energy: -41.967 bonds (distance) P-C4' energy: -49.723 flat angles C4'-P-C4' energy: -43.167 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -28.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -479.333477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.333477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.333477 (E_RNA) where: Base-Base interactions energy: -308.486 where: short stacking energy: -122.164 Base-Backbone interact. energy: -0.483 local terms energy: -170.364539 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -36.911 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -27.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -416.298760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.298760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.298760 (E_RNA) where: Base-Base interactions energy: -242.450 where: short stacking energy: -110.955 Base-Backbone interact. energy: 1.080 local terms energy: -174.929165 where: bonds (distance) C4'-P energy: -45.977 bonds (distance) P-C4' energy: -40.546 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -28.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -237.476249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.476249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.476249 (E_RNA) where: Base-Base interactions energy: -79.143 where: short stacking energy: -75.860 Base-Backbone interact. energy: 1.997 local terms energy: -160.330700 where: bonds (distance) C4'-P energy: -34.979 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -46.355 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -10.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -218.825254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.825254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.825254 (E_RNA) where: Base-Base interactions energy: -82.862 where: short stacking energy: -43.203 Base-Backbone interact. energy: -0.420 local terms energy: -135.543350 where: bonds (distance) C4'-P energy: -43.811 bonds (distance) P-C4' energy: -44.191 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: 8.137 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: 53 Temperature: 1.350000 Total energy: -297.846840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.846840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.846840 (E_RNA) where: Base-Base interactions energy: -160.165 where: short stacking energy: -84.151 Base-Backbone interact. energy: -0.734 local terms energy: -136.947619 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -42.197 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -4.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -767.012927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.012927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.012927 (E_RNA) where: Base-Base interactions energy: -518.640 where: short stacking energy: -221.502 Base-Backbone interact. energy: -1.024 local terms energy: -247.349106 where: bonds (distance) C4'-P energy: -44.045 bonds (distance) P-C4' energy: -47.361 flat angles C4'-P-C4' energy: -46.977 flat angles P-C4'-P energy: -38.351 tors. eta vs tors. theta energy: -70.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -681.396936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.396936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.396936 (E_RNA) where: Base-Base interactions energy: -459.480 where: short stacking energy: -198.331 Base-Backbone interact. energy: 0.538 local terms energy: -222.454234 where: bonds (distance) C4'-P energy: -48.703 bonds (distance) P-C4' energy: -48.410 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -38.151 tors. eta vs tors. theta energy: -44.438 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: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -657.657473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.657473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.657473 (E_RNA) where: Base-Base interactions energy: -444.887 where: short stacking energy: -174.254 Base-Backbone interact. energy: -0.464 local terms energy: -212.306558 where: bonds (distance) C4'-P energy: -37.824 bonds (distance) P-C4' energy: -43.558 flat angles C4'-P-C4' energy: -50.690 flat angles P-C4'-P energy: -34.312 tors. eta vs tors. theta energy: -45.922 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: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -633.437080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.437080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.437080 (E_RNA) where: Base-Base interactions energy: -423.032 where: short stacking energy: -192.952 Base-Backbone interact. energy: -0.864 local terms energy: -209.541034 where: bonds (distance) C4'-P energy: -50.959 bonds (distance) P-C4' energy: -40.618 flat angles C4'-P-C4' energy: -40.849 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -52.420 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: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -492.106140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.106140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.106140 (E_RNA) where: Base-Base interactions energy: -319.706 where: short stacking energy: -140.794 Base-Backbone interact. energy: -0.375 local terms energy: -172.025440 where: bonds (distance) C4'-P energy: -40.022 bonds (distance) P-C4' energy: -44.356 flat angles C4'-P-C4' energy: -37.236 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -24.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -461.195729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.195729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.195729 (E_RNA) where: Base-Base interactions energy: -286.480 where: short stacking energy: -147.288 Base-Backbone interact. energy: -1.446 local terms energy: -173.269925 where: bonds (distance) C4'-P energy: -43.255 bonds (distance) P-C4' energy: -38.954 flat angles C4'-P-C4' energy: -43.407 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -27.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -425.287070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.287070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.287070 (E_RNA) where: Base-Base interactions energy: -258.094 where: short stacking energy: -129.933 Base-Backbone interact. energy: -0.626 local terms energy: -166.566629 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -38.130 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -19.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -236.730809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.730809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.730809 (E_RNA) where: Base-Base interactions energy: -103.810 where: short stacking energy: -88.473 Base-Backbone interact. energy: 3.729 local terms energy: -136.649258 where: bonds (distance) C4'-P energy: -35.044 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -10.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -275.436211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.436211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.436211 (E_RNA) where: Base-Base interactions energy: -125.993 where: short stacking energy: -71.928 Base-Backbone interact. energy: 0.265 local terms energy: -149.707427 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -42.434 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -10.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -209.587824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.587824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.587824 (E_RNA) where: Base-Base interactions energy: -90.752 where: short stacking energy: -80.156 Base-Backbone interact. energy: 0.329 local terms energy: -119.164569 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: 1.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -750.048263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.048263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.048263 (E_RNA) where: Base-Base interactions energy: -505.534 where: short stacking energy: -222.375 Base-Backbone interact. energy: -0.492 local terms energy: -244.022548 where: bonds (distance) C4'-P energy: -42.667 bonds (distance) P-C4' energy: -46.714 flat angles C4'-P-C4' energy: -52.131 flat angles P-C4'-P energy: -37.654 tors. eta vs tors. theta energy: -64.856 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: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -700.333154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.333154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.333154 (E_RNA) where: Base-Base interactions energy: -475.170 where: short stacking energy: -214.182 Base-Backbone interact. energy: -0.993 local terms energy: -224.170193 where: bonds (distance) C4'-P energy: -49.982 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -55.762 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -55.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -651.376692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.376692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.376692 (E_RNA) where: Base-Base interactions energy: -453.998 where: short stacking energy: -196.489 Base-Backbone interact. energy: -1.458 local terms energy: -195.920903 where: bonds (distance) C4'-P energy: -31.815 bonds (distance) P-C4' energy: -47.709 flat angles C4'-P-C4' energy: -38.906 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -627.654237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.654237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.654237 (E_RNA) where: Base-Base interactions energy: -406.107 where: short stacking energy: -192.318 Base-Backbone interact. energy: -0.368 local terms energy: -221.179746 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -48.359 flat angles P-C4'-P energy: -36.615 tors. eta vs tors. theta energy: -53.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -535.990365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.990365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.990365 (E_RNA) where: Base-Base interactions energy: -354.053 where: short stacking energy: -146.165 Base-Backbone interact. energy: -0.491 local terms energy: -181.446767 where: bonds (distance) C4'-P energy: -41.292 bonds (distance) P-C4' energy: -47.100 flat angles C4'-P-C4' energy: -36.168 flat angles P-C4'-P energy: -31.931 tors. eta vs tors. theta energy: -24.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -480.061890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.061890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.061890 (E_RNA) where: Base-Base interactions energy: -304.578 where: short stacking energy: -141.069 Base-Backbone interact. energy: -1.410 local terms energy: -174.073532 where: bonds (distance) C4'-P energy: -36.919 bonds (distance) P-C4' energy: -37.705 flat angles C4'-P-C4' energy: -44.086 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -29.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -493.290501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.290501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.290501 (E_RNA) where: Base-Base interactions energy: -303.053 where: short stacking energy: -139.597 Base-Backbone interact. energy: -0.239 local terms energy: -189.998410 where: bonds (distance) C4'-P energy: -46.276 bonds (distance) P-C4' energy: -40.183 flat angles C4'-P-C4' energy: -42.892 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -33.884 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: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -306.391658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.391658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.391658 (E_RNA) where: Base-Base interactions energy: -167.075 where: short stacking energy: -109.728 Base-Backbone interact. energy: -0.286 local terms energy: -139.030660 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -44.450 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -21.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -230.900601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.900601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.900601 (E_RNA) where: Base-Base interactions energy: -92.958 where: short stacking energy: -65.129 Base-Backbone interact. energy: 0.337 local terms energy: -138.279502 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -36.799 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: 1.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -213.739017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.739017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.739017 (E_RNA) where: Base-Base interactions energy: -87.384 where: short stacking energy: -82.476 Base-Backbone interact. energy: -1.262 local terms energy: -125.092585 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: 3.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -737.832558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.832558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.832558 (E_RNA) where: Base-Base interactions energy: -508.311 where: short stacking energy: -216.929 Base-Backbone interact. energy: -1.318 local terms energy: -228.203330 where: bonds (distance) C4'-P energy: -46.384 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -54.116 flat angles P-C4'-P energy: -35.270 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -725.026192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.026192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.026192 (E_RNA) where: Base-Base interactions energy: -490.961 where: short stacking energy: -213.245 Base-Backbone interact. energy: -1.199 local terms energy: -232.865961 where: bonds (distance) C4'-P energy: -46.568 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -48.709 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -63.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -679.749449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.749449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.749449 (E_RNA) where: Base-Base interactions energy: -462.565 where: short stacking energy: -195.390 Base-Backbone interact. energy: -0.520 local terms energy: -216.664343 where: bonds (distance) C4'-P energy: -46.224 bonds (distance) P-C4' energy: -45.412 flat angles C4'-P-C4' energy: -45.821 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -50.857 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: 6 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -591.023289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.023289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.023289 (E_RNA) where: Base-Base interactions energy: -385.784 where: short stacking energy: -150.147 Base-Backbone interact. energy: -0.804 local terms energy: -204.435913 where: bonds (distance) C4'-P energy: -45.097 bonds (distance) P-C4' energy: -43.258 flat angles C4'-P-C4' energy: -46.536 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -583.898680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.898680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.898680 (E_RNA) where: Base-Base interactions energy: -378.235 where: short stacking energy: -173.833 Base-Backbone interact. energy: -1.737 local terms energy: -203.926551 where: bonds (distance) C4'-P energy: -47.390 bonds (distance) P-C4' energy: -45.440 flat angles C4'-P-C4' energy: -43.371 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -507.640432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.640432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.640432 (E_RNA) where: Base-Base interactions energy: -314.948 where: short stacking energy: -148.407 Base-Backbone interact. energy: -1.801 local terms energy: -190.891074 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -37.058 flat angles C4'-P-C4' energy: -44.037 flat angles P-C4'-P energy: -29.459 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: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -501.575871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.575871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.575871 (E_RNA) where: Base-Base interactions energy: -320.440 where: short stacking energy: -139.922 Base-Backbone interact. energy: 0.187 local terms energy: -181.323081 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -35.794 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: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -315.854812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.854812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.854812 (E_RNA) where: Base-Base interactions energy: -154.120 where: short stacking energy: -97.409 Base-Backbone interact. energy: -1.003 local terms energy: -160.731357 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -40.458 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -15.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -267.506840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.506840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.506840 (E_RNA) where: Base-Base interactions energy: -136.028 where: short stacking energy: -92.601 Base-Backbone interact. energy: -0.583 local terms energy: -130.895568 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -7.637 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: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -191.643724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.643724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.643724 (E_RNA) where: Base-Base interactions energy: -59.981 where: short stacking energy: -55.199 Base-Backbone interact. energy: -0.664 local terms energy: -130.999246 where: bonds (distance) C4'-P energy: -34.491 bonds (distance) P-C4' energy: -39.606 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: 5.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -762.727962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.727962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.727962 (E_RNA) where: Base-Base interactions energy: -540.018 where: short stacking energy: -210.277 Base-Backbone interact. energy: 1.682 local terms energy: -224.391368 where: bonds (distance) C4'-P energy: -35.700 bonds (distance) P-C4' energy: -48.078 flat angles C4'-P-C4' energy: -49.259 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -56.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -724.985405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.985405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.985405 (E_RNA) where: Base-Base interactions energy: -503.252 where: short stacking energy: -205.577 Base-Backbone interact. energy: -0.328 local terms energy: -221.405317 where: bonds (distance) C4'-P energy: -44.182 bonds (distance) P-C4' energy: -40.749 flat angles C4'-P-C4' energy: -49.495 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -56.148 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: 3, replica: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -662.216715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.216715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.216715 (E_RNA) where: Base-Base interactions energy: -435.666 where: short stacking energy: -183.824 Base-Backbone interact. energy: -1.825 local terms energy: -224.725535 where: bonds (distance) C4'-P energy: -48.588 bonds (distance) P-C4' energy: -42.800 flat angles C4'-P-C4' energy: -48.327 flat angles P-C4'-P energy: -36.921 tors. eta vs tors. theta energy: -48.090 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: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -607.672786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.672786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.672786 (E_RNA) where: Base-Base interactions energy: -401.869 where: short stacking energy: -177.855 Base-Backbone interact. energy: -0.916 local terms energy: -204.887976 where: bonds (distance) C4'-P energy: -49.299 bonds (distance) P-C4' energy: -48.088 flat angles C4'-P-C4' energy: -40.147 flat angles P-C4'-P energy: -38.083 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: 5, replica: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -562.426280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.426280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.426280 (E_RNA) where: Base-Base interactions energy: -394.949 where: short stacking energy: -171.929 Base-Backbone interact. energy: 3.353 local terms energy: -170.829866 where: bonds (distance) C4'-P energy: -32.855 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -45.615 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -36.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -515.364608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.364608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.364608 (E_RNA) where: Base-Base interactions energy: -314.770 where: short stacking energy: -147.904 Base-Backbone interact. energy: -1.251 local terms energy: -199.343560 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -48.719 flat angles C4'-P-C4' energy: -50.772 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -34.067 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: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -478.049634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.049634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.049634 (E_RNA) where: Base-Base interactions energy: -297.681 where: short stacking energy: -132.579 Base-Backbone interact. energy: -1.121 local terms energy: -179.247469 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -50.770 flat angles C4'-P-C4' energy: -40.212 flat angles P-C4'-P energy: -29.774 tors. eta vs tors. theta energy: -28.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -281.099282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.099282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.099282 (E_RNA) where: Base-Base interactions energy: -149.687 where: short stacking energy: -105.087 Base-Backbone interact. energy: 0.108 local terms energy: -131.520415 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -45.009 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -9.824 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: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -269.643552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.643552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.643552 (E_RNA) where: Base-Base interactions energy: -150.301 where: short stacking energy: -101.358 Base-Backbone interact. energy: -0.935 local terms energy: -118.407680 where: bonds (distance) C4'-P energy: -37.670 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: 1.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -229.352683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.352683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.352683 (E_RNA) where: Base-Base interactions energy: -95.355 where: short stacking energy: -61.610 Base-Backbone interact. energy: 0.556 local terms energy: -134.553273 where: bonds (distance) C4'-P energy: -34.334 bonds (distance) P-C4' energy: -36.229 flat angles C4'-P-C4' energy: -41.836 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -1.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -759.290942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.290942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.290942 (E_RNA) where: Base-Base interactions energy: -522.168 where: short stacking energy: -221.172 Base-Backbone interact. energy: -0.390 local terms energy: -236.733327 where: bonds (distance) C4'-P energy: -37.312 bonds (distance) P-C4' energy: -54.731 flat angles C4'-P-C4' energy: -50.590 flat angles P-C4'-P energy: -34.174 tors. eta vs tors. theta energy: -59.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -743.271506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.271506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.271506 (E_RNA) where: Base-Base interactions energy: -511.032 where: short stacking energy: -197.166 Base-Backbone interact. energy: -0.898 local terms energy: -231.341031 where: bonds (distance) C4'-P energy: -47.253 bonds (distance) P-C4' energy: -51.125 flat angles C4'-P-C4' energy: -45.237 flat angles P-C4'-P energy: -32.415 tors. eta vs tors. theta energy: -55.311 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: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -640.400805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.400805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.400805 (E_RNA) where: Base-Base interactions energy: -447.281 where: short stacking energy: -203.794 Base-Backbone interact. energy: 0.018 local terms energy: -193.137458 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -47.734 flat angles C4'-P-C4' energy: -48.820 flat angles P-C4'-P energy: -23.773 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: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -613.184110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.184110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.184110 (E_RNA) where: Base-Base interactions energy: -399.730 where: short stacking energy: -178.262 Base-Backbone interact. energy: -0.454 local terms energy: -213.000057 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -52.145 flat angles C4'-P-C4' energy: -40.403 flat angles P-C4'-P energy: -37.156 tors. eta vs tors. theta energy: -44.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -575.987190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.987190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.987190 (E_RNA) where: Base-Base interactions energy: -369.513 where: short stacking energy: -167.329 Base-Backbone interact. energy: -0.177 local terms energy: -206.296884 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -46.917 flat angles C4'-P-C4' energy: -48.284 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -50.096 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: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -512.243418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.243418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.243418 (E_RNA) where: Base-Base interactions energy: -334.000 where: short stacking energy: -156.812 Base-Backbone interact. energy: -0.726 local terms energy: -177.517446 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -43.939 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -34.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -436.017271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.017271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.017271 (E_RNA) where: Base-Base interactions energy: -255.718 where: short stacking energy: -115.288 Base-Backbone interact. energy: -0.699 local terms energy: -179.600394 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -44.777 flat angles C4'-P-C4' energy: -48.279 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -24.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -265.619804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.619804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.619804 (E_RNA) where: Base-Base interactions energy: -133.404 where: short stacking energy: -70.029 Base-Backbone interact. energy: -1.241 local terms energy: -130.974316 where: bonds (distance) C4'-P energy: -37.059 bonds (distance) P-C4' energy: -36.780 flat angles C4'-P-C4' energy: -38.842 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -5.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -282.350421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.350421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.350421 (E_RNA) where: Base-Base interactions energy: -137.824 where: short stacking energy: -93.250 Base-Backbone interact. energy: -0.403 local terms energy: -144.123507 where: bonds (distance) C4'-P energy: -37.035 bonds (distance) P-C4' energy: -45.485 flat angles C4'-P-C4' energy: -40.458 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: 0.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -206.807010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.807010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.807010 (E_RNA) where: Base-Base interactions energy: -77.859 where: short stacking energy: -57.131 Base-Backbone interact. energy: -0.632 local terms energy: -128.315388 where: bonds (distance) C4'-P energy: -45.763 bonds (distance) P-C4' energy: -39.797 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: 2.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -752.461549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.461549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.461549 (E_RNA) where: Base-Base interactions energy: -513.863 where: short stacking energy: -220.542 Base-Backbone interact. energy: 2.237 local terms energy: -240.836130 where: bonds (distance) C4'-P energy: -51.930 bonds (distance) P-C4' energy: -44.401 flat angles C4'-P-C4' energy: -52.569 flat angles P-C4'-P energy: -33.238 tors. eta vs tors. theta energy: -58.699 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: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -760.874450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.874450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.874450 (E_RNA) where: Base-Base interactions energy: -523.747 where: short stacking energy: -211.673 Base-Backbone interact. energy: -1.171 local terms energy: -235.956093 where: bonds (distance) C4'-P energy: -46.177 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -47.299 flat angles P-C4'-P energy: -38.398 tors. eta vs tors. theta energy: -62.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -631.484173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.484173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.484173 (E_RNA) where: Base-Base interactions energy: -419.803 where: short stacking energy: -178.525 Base-Backbone interact. energy: -0.819 local terms energy: -210.862365 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -47.286 flat angles C4'-P-C4' energy: -40.611 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -44.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -587.330048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.330048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.330048 (E_RNA) where: Base-Base interactions energy: -382.951 where: short stacking energy: -179.839 Base-Backbone interact. energy: -2.212 local terms energy: -202.166257 where: bonds (distance) C4'-P energy: -45.295 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -37.379 flat angles P-C4'-P energy: -33.378 tors. eta vs tors. theta energy: -44.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -566.225972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.225972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.225972 (E_RNA) where: Base-Base interactions energy: -390.276 where: short stacking energy: -161.244 Base-Backbone interact. energy: -1.487 local terms energy: -174.462860 where: bonds (distance) C4'-P energy: -33.332 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -32.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -519.782322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.782322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.782322 (E_RNA) where: Base-Base interactions energy: -329.709 where: short stacking energy: -160.829 Base-Backbone interact. energy: 2.875 local terms energy: -192.948095 where: bonds (distance) C4'-P energy: -44.015 bonds (distance) P-C4' energy: -37.186 flat angles C4'-P-C4' energy: -46.175 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -40.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -466.170591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.170591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.170591 (E_RNA) where: Base-Base interactions energy: -301.685 where: short stacking energy: -127.109 Base-Backbone interact. energy: 1.767 local terms energy: -166.252789 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -42.844 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -28.762 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: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -281.851332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.851332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.851332 (E_RNA) where: Base-Base interactions energy: -140.257 where: short stacking energy: -94.313 Base-Backbone interact. energy: 1.769 local terms energy: -143.362819 where: bonds (distance) C4'-P energy: -33.224 bonds (distance) P-C4' energy: -41.110 flat angles C4'-P-C4' energy: -40.045 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -8.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -227.798649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.798649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.798649 (E_RNA) where: Base-Base interactions energy: -95.056 where: short stacking energy: -76.927 Base-Backbone interact. energy: -0.620 local terms energy: -132.122761 where: bonds (distance) C4'-P energy: -36.743 bonds (distance) P-C4' energy: -37.813 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -2.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -194.039346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.039346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.039346 (E_RNA) where: Base-Base interactions energy: -68.266 where: short stacking energy: -46.477 Base-Backbone interact. energy: -0.448 local terms energy: -125.324866 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -35.530 flat angles C4'-P-C4' energy: -43.014 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: 4.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -756.533829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.533829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.533829 (E_RNA) where: Base-Base interactions energy: -518.794 where: short stacking energy: -208.566 Base-Backbone interact. energy: -2.382 local terms energy: -235.357702 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -49.023 flat angles C4'-P-C4' energy: -49.339 flat angles P-C4'-P energy: -39.176 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: 2, replica: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -740.253599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.253599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.253599 (E_RNA) where: Base-Base interactions energy: -522.256 where: short stacking energy: -204.541 Base-Backbone interact. energy: -1.544 local terms energy: -216.453624 where: bonds (distance) C4'-P energy: -46.860 bonds (distance) P-C4' energy: -36.494 flat angles C4'-P-C4' energy: -53.609 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -48.453 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: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -645.580441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.580441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.580441 (E_RNA) where: Base-Base interactions energy: -423.787 where: short stacking energy: -198.214 Base-Backbone interact. energy: 0.989 local terms energy: -222.781807 where: bonds (distance) C4'-P energy: -49.151 bonds (distance) P-C4' energy: -40.312 flat angles C4'-P-C4' energy: -49.458 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -56.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -590.346776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.346776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.346776 (E_RNA) where: Base-Base interactions energy: -384.547 where: short stacking energy: -171.599 Base-Backbone interact. energy: -1.159 local terms energy: -204.640299 where: bonds (distance) C4'-P energy: -34.640 bonds (distance) P-C4' energy: -50.142 flat angles C4'-P-C4' energy: -42.487 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -52.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -561.918850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.918850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.918850 (E_RNA) where: Base-Base interactions energy: -358.225 where: short stacking energy: -186.373 Base-Backbone interact. energy: -0.990 local terms energy: -202.703727 where: bonds (distance) C4'-P energy: -38.164 bonds (distance) P-C4' energy: -48.188 flat angles C4'-P-C4' energy: -47.819 flat angles P-C4'-P energy: -28.181 tors. eta vs tors. theta energy: -40.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -558.653491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.653491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.653491 (E_RNA) where: Base-Base interactions energy: -380.608 where: short stacking energy: -158.077 Base-Backbone interact. energy: -1.449 local terms energy: -176.596761 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -36.254 flat angles C4'-P-C4' energy: -48.314 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -33.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -475.810149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.810149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.810149 (E_RNA) where: Base-Base interactions energy: -313.925 where: short stacking energy: -135.009 Base-Backbone interact. energy: -0.588 local terms energy: -161.297081 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -35.540 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -35.270 tors. eta vs tors. theta energy: -27.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -298.074629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.074629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.074629 (E_RNA) where: Base-Base interactions energy: -158.344 where: short stacking energy: -85.635 Base-Backbone interact. energy: 1.718 local terms energy: -141.448646 where: bonds (distance) C4'-P energy: -39.162 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -2.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -234.182270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.182270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.182270 (E_RNA) where: Base-Base interactions energy: -96.702 where: short stacking energy: -64.872 Base-Backbone interact. energy: -0.315 local terms energy: -137.165377 where: bonds (distance) C4'-P energy: -33.507 bonds (distance) P-C4' energy: -40.895 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -3.049 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: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -199.349519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.349519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.349519 (E_RNA) where: Base-Base interactions energy: -95.078 where: short stacking energy: -55.875 Base-Backbone interact. energy: 0.579 local terms energy: -104.850811 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: 7.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -737.419310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.419310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.419310 (E_RNA) where: Base-Base interactions energy: -512.373 where: short stacking energy: -211.891 Base-Backbone interact. energy: -0.213 local terms energy: -224.833553 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -47.911 flat angles P-C4'-P energy: -39.390 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -748.234541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.234541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.234541 (E_RNA) where: Base-Base interactions energy: -521.128 where: short stacking energy: -208.369 Base-Backbone interact. energy: 0.375 local terms energy: -227.481702 where: bonds (distance) C4'-P energy: -37.401 bonds (distance) P-C4' energy: -45.655 flat angles C4'-P-C4' energy: -48.258 flat angles P-C4'-P energy: -35.651 tors. eta vs tors. theta energy: -60.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -651.386809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.386809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.386809 (E_RNA) where: Base-Base interactions energy: -449.789 where: short stacking energy: -197.863 Base-Backbone interact. energy: -1.277 local terms energy: -200.321081 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -45.288 flat angles C4'-P-C4' energy: -45.848 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -52.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -592.431920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.431920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.431920 (E_RNA) where: Base-Base interactions energy: -370.011 where: short stacking energy: -176.752 Base-Backbone interact. energy: -1.184 local terms energy: -221.236822 where: bonds (distance) C4'-P energy: -42.477 bonds (distance) P-C4' energy: -49.430 flat angles C4'-P-C4' energy: -47.987 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -52.028 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: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -570.524949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.524949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.524949 (E_RNA) where: Base-Base interactions energy: -366.905 where: short stacking energy: -179.545 Base-Backbone interact. energy: -0.898 local terms energy: -202.721312 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -52.806 flat angles C4'-P-C4' energy: -39.974 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -42.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -501.547524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.547524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.547524 (E_RNA) where: Base-Base interactions energy: -322.231 where: short stacking energy: -140.030 Base-Backbone interact. energy: -0.074 local terms energy: -179.242427 where: bonds (distance) C4'-P energy: -40.072 bonds (distance) P-C4' energy: -41.472 flat angles C4'-P-C4' energy: -42.536 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -30.651 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: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -503.562432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.562432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.562432 (E_RNA) where: Base-Base interactions energy: -331.559 where: short stacking energy: -151.406 Base-Backbone interact. energy: -0.093 local terms energy: -171.910188 where: bonds (distance) C4'-P energy: -31.975 bonds (distance) P-C4' energy: -51.193 flat angles C4'-P-C4' energy: -40.657 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -34.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -320.702267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.702267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.702267 (E_RNA) where: Base-Base interactions energy: -163.931 where: short stacking energy: -94.552 Base-Backbone interact. energy: -0.987 local terms energy: -155.784024 where: bonds (distance) C4'-P energy: -45.774 bonds (distance) P-C4' energy: -46.820 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -9.567 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: 61 Temperature: 1.300000 Total energy: -206.725479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.725479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.725479 (E_RNA) where: Base-Base interactions energy: -79.607 where: short stacking energy: -64.656 Base-Backbone interact. energy: 1.742 local terms energy: -128.860019 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -39.229 flat angles C4'-P-C4' energy: -42.870 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: 7.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -214.618985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.618985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.618985 (E_RNA) where: Base-Base interactions energy: -78.787 where: short stacking energy: -68.792 Base-Backbone interact. energy: 2.042 local terms energy: -137.873888 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -33.689 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -6.224 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: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -730.441132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.441132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.441132 (E_RNA) where: Base-Base interactions energy: -504.858 where: short stacking energy: -211.182 Base-Backbone interact. energy: -0.708 local terms energy: -224.874650 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -48.852 flat angles C4'-P-C4' energy: -46.942 flat angles P-C4'-P energy: -32.586 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -772.217102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.217102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.217102 (E_RNA) where: Base-Base interactions energy: -527.614 where: short stacking energy: -221.417 Base-Backbone interact. energy: -2.555 local terms energy: -242.047931 where: bonds (distance) C4'-P energy: -47.836 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -50.753 flat angles P-C4'-P energy: -35.006 tors. eta vs tors. theta energy: -64.021 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: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -638.232570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.232570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.232570 (E_RNA) where: Base-Base interactions energy: -425.398 where: short stacking energy: -195.215 Base-Backbone interact. energy: -1.250 local terms energy: -211.584206 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -49.730 flat angles C4'-P-C4' energy: -37.282 flat angles P-C4'-P energy: -35.596 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -573.888813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.888813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.888813 (E_RNA) where: Base-Base interactions energy: -370.267 where: short stacking energy: -175.037 Base-Backbone interact. energy: -0.966 local terms energy: -202.655860 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -39.127 flat angles C4'-P-C4' energy: -48.782 flat angles P-C4'-P energy: -28.750 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -592.731892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.731892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.731892 (E_RNA) where: Base-Base interactions energy: -370.387 where: short stacking energy: -190.853 Base-Backbone interact. energy: -1.046 local terms energy: -221.298226 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -48.206 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -53.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -553.233371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.233371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.233371 (E_RNA) where: Base-Base interactions energy: -360.252 where: short stacking energy: -176.812 Base-Backbone interact. energy: -0.862 local terms energy: -192.119782 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -39.288 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -546.644593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.644593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.644593 (E_RNA) where: Base-Base interactions energy: -358.521 where: short stacking energy: -147.926 Base-Backbone interact. energy: -1.297 local terms energy: -186.825971 where: bonds (distance) C4'-P energy: -47.908 bonds (distance) P-C4' energy: -42.790 flat angles C4'-P-C4' energy: -39.705 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -31.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -301.192038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.192038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.192038 (E_RNA) where: Base-Base interactions energy: -156.528 where: short stacking energy: -105.480 Base-Backbone interact. energy: -0.485 local terms energy: -144.179025 where: bonds (distance) C4'-P energy: -32.946 bonds (distance) P-C4' energy: -41.998 flat angles C4'-P-C4' energy: -37.893 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -13.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -237.028932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.028932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.028932 (E_RNA) where: Base-Base interactions energy: -104.749 where: short stacking energy: -79.972 Base-Backbone interact. energy: 2.498 local terms energy: -134.778077 where: bonds (distance) C4'-P energy: -38.091 bonds (distance) P-C4' energy: -38.312 flat angles C4'-P-C4' energy: -39.404 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -6.182 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: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -218.769878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.769878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.769878 (E_RNA) where: Base-Base interactions energy: -77.948 where: short stacking energy: -62.220 Base-Backbone interact. energy: 0.296 local terms energy: -141.117533 where: bonds (distance) C4'-P energy: -39.797 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -31.064 tors. eta vs tors. theta energy: 0.626 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: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -713.390279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.390279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.390279 (E_RNA) where: Base-Base interactions energy: -508.336 where: short stacking energy: -203.150 Base-Backbone interact. energy: -1.233 local terms energy: -203.821796 where: bonds (distance) C4'-P energy: -43.561 bonds (distance) P-C4' energy: -35.506 flat angles C4'-P-C4' energy: -47.597 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -45.833 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: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -736.291900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.291900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.291900 (E_RNA) where: Base-Base interactions energy: -517.500 where: short stacking energy: -209.688 Base-Backbone interact. energy: -1.229 local terms energy: -217.563523 where: bonds (distance) C4'-P energy: -42.300 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -45.061 flat angles P-C4'-P energy: -35.717 tors. eta vs tors. theta energy: -57.603 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: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -633.003823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.003823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.003823 (E_RNA) where: Base-Base interactions energy: -416.119 where: short stacking energy: -172.175 Base-Backbone interact. energy: 0.412 local terms energy: -217.296007 where: bonds (distance) C4'-P energy: -37.491 bonds (distance) P-C4' energy: -50.817 flat angles C4'-P-C4' energy: -45.812 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -594.181337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.181337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.181337 (E_RNA) where: Base-Base interactions energy: -383.327 where: short stacking energy: -173.897 Base-Backbone interact. energy: -1.624 local terms energy: -209.230311 where: bonds (distance) C4'-P energy: -47.440 bonds (distance) P-C4' energy: -37.294 flat angles C4'-P-C4' energy: -47.448 flat angles P-C4'-P energy: -32.256 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: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -569.846751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.846751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.846751 (E_RNA) where: Base-Base interactions energy: -364.548 where: short stacking energy: -179.398 Base-Backbone interact. energy: -0.297 local terms energy: -205.001651 where: bonds (distance) C4'-P energy: -36.809 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -45.022 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -50.082 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: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -560.964010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.964010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.964010 (E_RNA) where: Base-Base interactions energy: -381.951 where: short stacking energy: -150.943 Base-Backbone interact. energy: 0.240 local terms energy: -179.253045 where: bonds (distance) C4'-P energy: -35.190 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -36.833 flat angles P-C4'-P energy: -35.596 tors. eta vs tors. theta energy: -35.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -498.004594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.004594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.004594 (E_RNA) where: Base-Base interactions energy: -328.447 where: short stacking energy: -149.781 Base-Backbone interact. energy: 1.734 local terms energy: -171.291624 where: bonds (distance) C4'-P energy: -36.348 bonds (distance) P-C4' energy: -42.187 flat angles C4'-P-C4' energy: -36.846 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -29.044 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: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -343.408168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.408168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.408168 (E_RNA) where: Base-Base interactions energy: -182.789 where: short stacking energy: -102.030 Base-Backbone interact. energy: -0.053 local terms energy: -160.566628 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -35.419 flat angles C4'-P-C4' energy: -38.395 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -19.864 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: 9, replica: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -284.185535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.185535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.185535 (E_RNA) where: Base-Base interactions energy: -157.513 where: short stacking energy: -84.176 Base-Backbone interact. energy: -0.746 local terms energy: -125.926783 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -41.238 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -1.385 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: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -210.288707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.288707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.288707 (E_RNA) where: Base-Base interactions energy: -81.508 where: short stacking energy: -66.164 Base-Backbone interact. energy: 0.572 local terms energy: -129.352521 where: bonds (distance) C4'-P energy: -40.297 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -5.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -763.020198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.020198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.020198 (E_RNA) where: Base-Base interactions energy: -526.655 where: short stacking energy: -225.132 Base-Backbone interact. energy: -1.600 local terms energy: -234.764942 where: bonds (distance) C4'-P energy: -48.528 bonds (distance) P-C4' energy: -43.677 flat angles C4'-P-C4' energy: -52.686 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -58.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -714.044082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.044082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.044082 (E_RNA) where: Base-Base interactions energy: -482.887 where: short stacking energy: -216.535 Base-Backbone interact. energy: 0.483 local terms energy: -231.639575 where: bonds (distance) C4'-P energy: -50.348 bonds (distance) P-C4' energy: -47.367 flat angles C4'-P-C4' energy: -50.268 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -51.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -628.044319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.044319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.044319 (E_RNA) where: Base-Base interactions energy: -427.160 where: short stacking energy: -185.827 Base-Backbone interact. energy: -0.274 local terms energy: -200.609974 where: bonds (distance) C4'-P energy: -37.775 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -49.695 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -47.501 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: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -624.560208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.560208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.560208 (E_RNA) where: Base-Base interactions energy: -421.072 where: short stacking energy: -168.403 Base-Backbone interact. energy: -0.682 local terms energy: -202.806502 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -45.593 flat angles C4'-P-C4' energy: -49.412 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -586.235850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.235850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.235850 (E_RNA) where: Base-Base interactions energy: -374.400 where: short stacking energy: -181.443 Base-Backbone interact. energy: -2.287 local terms energy: -209.549086 where: bonds (distance) C4'-P energy: -36.561 bonds (distance) P-C4' energy: -52.708 flat angles C4'-P-C4' energy: -41.812 flat angles P-C4'-P energy: -33.190 tors. eta vs tors. theta energy: -45.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -546.128480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.128480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.128480 (E_RNA) where: Base-Base interactions energy: -354.415 where: short stacking energy: -177.967 Base-Backbone interact. energy: -2.069 local terms energy: -189.644976 where: bonds (distance) C4'-P energy: -37.377 bonds (distance) P-C4' energy: -34.264 flat angles C4'-P-C4' energy: -45.598 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -46.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -471.053955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.053955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.053955 (E_RNA) where: Base-Base interactions energy: -288.138 where: short stacking energy: -126.188 Base-Backbone interact. energy: -1.437 local terms energy: -181.478843 where: bonds (distance) C4'-P energy: -39.186 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -45.109 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -24.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -360.197187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.197187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.197187 (E_RNA) where: Base-Base interactions energy: -205.983 where: short stacking energy: -114.854 Base-Backbone interact. energy: 0.661 local terms energy: -154.875509 where: bonds (distance) C4'-P energy: -35.086 bonds (distance) P-C4' energy: -44.590 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -19.592 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: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -364.776663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.776663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.776663 (E_RNA) where: Base-Base interactions energy: -219.248 where: short stacking energy: -110.970 Base-Backbone interact. energy: -0.768 local terms energy: -144.760197 where: bonds (distance) C4'-P energy: -44.114 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -6.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -196.028269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.028269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.028269 (E_RNA) where: Base-Base interactions energy: -78.595 where: short stacking energy: -60.715 Base-Backbone interact. energy: -1.224 local terms energy: -116.209393 where: bonds (distance) C4'-P energy: -38.139 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: 1.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -761.607753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.607753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.607753 (E_RNA) where: Base-Base interactions energy: -525.295 where: short stacking energy: -220.986 Base-Backbone interact. energy: -0.876 local terms energy: -235.436548 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -49.311 flat angles C4'-P-C4' energy: -51.692 flat angles P-C4'-P energy: -34.205 tors. eta vs tors. theta energy: -60.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -701.481736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.481736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.481736 (E_RNA) where: Base-Base interactions energy: -485.287 where: short stacking energy: -203.269 Base-Backbone interact. energy: -1.216 local terms energy: -214.978915 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -42.690 flat angles C4'-P-C4' energy: -47.214 flat angles P-C4'-P energy: -35.564 tors. eta vs tors. theta energy: -52.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -649.885809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.885809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.885809 (E_RNA) where: Base-Base interactions energy: -431.211 where: short stacking energy: -183.361 Base-Backbone interact. energy: -0.279 local terms energy: -218.395331 where: bonds (distance) C4'-P energy: -43.502 bonds (distance) P-C4' energy: -44.991 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -40.498 tors. eta vs tors. theta energy: -53.029 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: 4, replica: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -651.923214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.923214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.923214 (E_RNA) where: Base-Base interactions energy: -436.157 where: short stacking energy: -175.167 Base-Backbone interact. energy: 3.196 local terms energy: -218.962609 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -39.970 flat angles C4'-P-C4' energy: -46.020 flat angles P-C4'-P energy: -35.428 tors. eta vs tors. theta energy: -53.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -574.166313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.166313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.166313 (E_RNA) where: Base-Base interactions energy: -394.124 where: short stacking energy: -165.790 Base-Backbone interact. energy: -0.888 local terms energy: -179.153662 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -42.194 flat angles C4'-P-C4' energy: -37.675 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -40.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -578.884981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.884981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.884981 (E_RNA) where: Base-Base interactions energy: -396.021 where: short stacking energy: -179.616 Base-Backbone interact. energy: -0.734 local terms energy: -182.129270 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -43.525 flat angles P-C4'-P energy: -22.397 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: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -499.852894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.852894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.852894 (E_RNA) where: Base-Base interactions energy: -311.343 where: short stacking energy: -146.764 Base-Backbone interact. energy: 0.818 local terms energy: -189.328300 where: bonds (distance) C4'-P energy: -45.864 bonds (distance) P-C4' energy: -39.432 flat angles C4'-P-C4' energy: -42.550 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -36.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -360.800212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.800212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.800212 (E_RNA) where: Base-Base interactions energy: -234.388 where: short stacking energy: -102.111 Base-Backbone interact. energy: 2.069 local terms energy: -128.482025 where: bonds (distance) C4'-P energy: -36.124 bonds (distance) P-C4' energy: -34.495 flat angles C4'-P-C4' energy: -36.583 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -7.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -292.178789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.178789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.178789 (E_RNA) where: Base-Base interactions energy: -142.138 where: short stacking energy: -90.688 Base-Backbone interact. energy: -0.680 local terms energy: -149.360635 where: bonds (distance) C4'-P energy: -48.485 bonds (distance) P-C4' energy: -39.397 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -4.106 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: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -196.199881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.199881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.199881 (E_RNA) where: Base-Base interactions energy: -81.751 where: short stacking energy: -45.729 Base-Backbone interact. energy: 1.769 local terms energy: -116.217893 where: bonds (distance) C4'-P energy: -36.329 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -1.470 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: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -775.766667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.766667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.766667 (E_RNA) where: Base-Base interactions energy: -538.014 where: short stacking energy: -208.582 Base-Backbone interact. energy: -0.702 local terms energy: -237.050565 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -48.541 flat angles P-C4'-P energy: -37.306 tors. eta vs tors. theta energy: -60.972 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: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -729.569298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.569298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.569298 (E_RNA) where: Base-Base interactions energy: -495.316 where: short stacking energy: -217.430 Base-Backbone interact. energy: -1.001 local terms energy: -233.252273 where: bonds (distance) C4'-P energy: -38.311 bonds (distance) P-C4' energy: -43.816 flat angles C4'-P-C4' energy: -52.045 flat angles P-C4'-P energy: -37.683 tors. eta vs tors. theta energy: -61.397 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: 3, replica: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -660.088604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.088604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.088604 (E_RNA) where: Base-Base interactions energy: -445.766 where: short stacking energy: -175.325 Base-Backbone interact. energy: -3.241 local terms energy: -211.082514 where: bonds (distance) C4'-P energy: -47.340 bonds (distance) P-C4' energy: -34.985 flat angles C4'-P-C4' energy: -53.070 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -613.203432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.203432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.203432 (E_RNA) where: Base-Base interactions energy: -406.947 where: short stacking energy: -188.333 Base-Backbone interact. energy: 1.090 local terms energy: -207.346251 where: bonds (distance) C4'-P energy: -38.186 bonds (distance) P-C4' energy: -43.140 flat angles C4'-P-C4' energy: -45.996 flat angles P-C4'-P energy: -34.936 tors. eta vs tors. theta energy: -45.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -583.031066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.031066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.031066 (E_RNA) where: Base-Base interactions energy: -376.593 where: short stacking energy: -175.691 Base-Backbone interact. energy: -0.158 local terms energy: -206.280324 where: bonds (distance) C4'-P energy: -34.325 bonds (distance) P-C4' energy: -43.729 flat angles C4'-P-C4' energy: -42.394 flat angles P-C4'-P energy: -38.153 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -573.454382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.454382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.454382 (E_RNA) where: Base-Base interactions energy: -367.831 where: short stacking energy: -174.617 Base-Backbone interact. energy: -2.418 local terms energy: -203.205108 where: bonds (distance) C4'-P energy: -42.854 bonds (distance) P-C4' energy: -40.534 flat angles C4'-P-C4' energy: -44.423 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -53.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -490.966801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.966801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.966801 (E_RNA) where: Base-Base interactions energy: -318.119 where: short stacking energy: -141.356 Base-Backbone interact. energy: -1.201 local terms energy: -171.646321 where: bonds (distance) C4'-P energy: -38.679 bonds (distance) P-C4' energy: -38.474 flat angles C4'-P-C4' energy: -37.966 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -31.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -346.087763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.087763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.087763 (E_RNA) where: Base-Base interactions energy: -214.928 where: short stacking energy: -104.256 Base-Backbone interact. energy: -0.991 local terms energy: -130.168970 where: bonds (distance) C4'-P energy: -41.125 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -6.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -301.521210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.521210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.521210 (E_RNA) where: Base-Base interactions energy: -161.262 where: short stacking energy: -92.034 Base-Backbone interact. energy: -1.500 local terms energy: -138.759500 where: bonds (distance) C4'-P energy: -37.001 bonds (distance) P-C4' energy: -35.141 flat angles C4'-P-C4' energy: -47.299 flat angles P-C4'-P energy: -14.766 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: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -195.789293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.789293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.789293 (E_RNA) where: Base-Base interactions energy: -74.667 where: short stacking energy: -67.592 Base-Backbone interact. energy: 2.007 local terms energy: -123.129566 where: bonds (distance) C4'-P energy: -35.361 bonds (distance) P-C4' energy: -49.445 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: 2.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -766.853983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.853983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.853983 (E_RNA) where: Base-Base interactions energy: -532.645 where: short stacking energy: -215.514 Base-Backbone interact. energy: -0.143 local terms energy: -234.066459 where: bonds (distance) C4'-P energy: -48.239 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -50.238 flat angles P-C4'-P energy: -35.348 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: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -711.286006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.286006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.286006 (E_RNA) where: Base-Base interactions energy: -491.109 where: short stacking energy: -218.864 Base-Backbone interact. energy: -1.162 local terms energy: -219.014651 where: bonds (distance) C4'-P energy: -40.047 bonds (distance) P-C4' energy: -42.362 flat angles C4'-P-C4' energy: -48.533 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -60.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -672.739665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.739665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.739665 (E_RNA) where: Base-Base interactions energy: -474.926 where: short stacking energy: -204.768 Base-Backbone interact. energy: -2.931 local terms energy: -194.881932 where: bonds (distance) C4'-P energy: -43.053 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -40.036 flat angles P-C4'-P energy: -27.503 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: 4, replica: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -620.053335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.053335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.053335 (E_RNA) where: Base-Base interactions energy: -420.816 where: short stacking energy: -169.004 Base-Backbone interact. energy: 0.300 local terms energy: -199.537481 where: bonds (distance) C4'-P energy: -44.958 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -39.383 flat angles P-C4'-P energy: -29.814 tors. eta vs tors. theta energy: -40.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -590.416006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.416006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.416006 (E_RNA) where: Base-Base interactions energy: -404.608 where: short stacking energy: -177.017 Base-Backbone interact. energy: -0.424 local terms energy: -185.384348 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -41.214 flat angles P-C4'-P energy: -36.076 tors. eta vs tors. theta energy: -37.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -534.300861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.300861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.300861 (E_RNA) where: Base-Base interactions energy: -344.390 where: short stacking energy: -147.894 Base-Backbone interact. energy: -0.203 local terms energy: -189.707892 where: bonds (distance) C4'-P energy: -42.413 bonds (distance) P-C4' energy: -44.488 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -48.600 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: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -453.249975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.249975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.249975 (E_RNA) where: Base-Base interactions energy: -277.713 where: short stacking energy: -127.972 Base-Backbone interact. energy: -1.759 local terms energy: -173.777413 where: bonds (distance) C4'-P energy: -38.646 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -40.372 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -30.321 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: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -291.141725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.141725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.141725 (E_RNA) where: Base-Base interactions energy: -139.789 where: short stacking energy: -72.338 Base-Backbone interact. energy: -2.394 local terms energy: -148.959240 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -47.283 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -7.197 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: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -322.266314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.266314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.266314 (E_RNA) where: Base-Base interactions energy: -179.008 where: short stacking energy: -86.125 Base-Backbone interact. energy: -0.611 local terms energy: -142.647329 where: bonds (distance) C4'-P energy: -44.790 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -0.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -212.092318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.092318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.092318 (E_RNA) where: Base-Base interactions energy: -75.436 where: short stacking energy: -70.473 Base-Backbone interact. energy: -0.503 local terms energy: -136.153115 where: bonds (distance) C4'-P energy: -44.685 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: 4.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -763.533689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.533689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.533689 (E_RNA) where: Base-Base interactions energy: -526.701 where: short stacking energy: -207.749 Base-Backbone interact. energy: -0.676 local terms energy: -236.156970 where: bonds (distance) C4'-P energy: -48.181 bonds (distance) P-C4' energy: -45.183 flat angles C4'-P-C4' energy: -53.638 flat angles P-C4'-P energy: -31.616 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: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -722.271245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.271245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.271245 (E_RNA) where: Base-Base interactions energy: -509.718 where: short stacking energy: -211.346 Base-Backbone interact. energy: -3.291 local terms energy: -209.261906 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -43.689 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -58.246 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: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -656.024660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.024660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.024660 (E_RNA) where: Base-Base interactions energy: -432.151 where: short stacking energy: -183.132 Base-Backbone interact. energy: -1.748 local terms energy: -222.125584 where: bonds (distance) C4'-P energy: -42.111 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -48.314 flat angles P-C4'-P energy: -36.808 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -603.063278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.063278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.063278 (E_RNA) where: Base-Base interactions energy: -393.530 where: short stacking energy: -176.941 Base-Backbone interact. energy: -1.084 local terms energy: -208.448898 where: bonds (distance) C4'-P energy: -41.917 bonds (distance) P-C4' energy: -49.443 flat angles C4'-P-C4' energy: -48.302 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -43.532 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: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -553.137648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.137648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.137648 (E_RNA) where: Base-Base interactions energy: -354.722 where: short stacking energy: -180.956 Base-Backbone interact. energy: 0.265 local terms energy: -198.680764 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -38.863 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -47.721 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: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -579.214340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.214340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.214340 (E_RNA) where: Base-Base interactions energy: -381.486 where: short stacking energy: -170.219 Base-Backbone interact. energy: -0.895 local terms energy: -196.832909 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -45.898 flat angles P-C4'-P energy: -33.017 tors. eta vs tors. theta energy: -39.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -472.050957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.050957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.050957 (E_RNA) where: Base-Base interactions energy: -306.196 where: short stacking energy: -141.954 Base-Backbone interact. energy: -1.695 local terms energy: -164.160266 where: bonds (distance) C4'-P energy: -39.234 bonds (distance) P-C4' energy: -37.357 flat angles C4'-P-C4' energy: -38.009 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -22.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -313.770212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.770212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.770212 (E_RNA) where: Base-Base interactions energy: -148.718 where: short stacking energy: -92.341 Base-Backbone interact. energy: 2.037 local terms energy: -167.089180 where: bonds (distance) C4'-P energy: -47.719 bonds (distance) P-C4' energy: -44.525 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -12.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -324.669712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.669712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.669712 (E_RNA) where: Base-Base interactions energy: -171.188 where: short stacking energy: -89.173 Base-Backbone interact. energy: -0.674 local terms energy: -152.807528 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -38.526 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -6.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -228.579203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.579203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.579203 (E_RNA) where: Base-Base interactions energy: -107.507 where: short stacking energy: -58.831 Base-Backbone interact. energy: -0.511 local terms energy: -120.561186 where: bonds (distance) C4'-P energy: -45.511 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -0.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -757.736811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.736811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.736811 (E_RNA) where: Base-Base interactions energy: -522.527 where: short stacking energy: -213.669 Base-Backbone interact. energy: -0.702 local terms energy: -234.507397 where: bonds (distance) C4'-P energy: -50.086 bonds (distance) P-C4' energy: -42.844 flat angles C4'-P-C4' energy: -51.919 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -55.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -711.927967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.927967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.927967 (E_RNA) where: Base-Base interactions energy: -503.607 where: short stacking energy: -199.266 Base-Backbone interact. energy: 0.327 local terms energy: -208.647395 where: bonds (distance) C4'-P energy: -39.002 bonds (distance) P-C4' energy: -41.209 flat angles C4'-P-C4' energy: -49.860 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -678.106321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.106321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.106321 (E_RNA) where: Base-Base interactions energy: -447.060 where: short stacking energy: -201.042 Base-Backbone interact. energy: -0.311 local terms energy: -230.735860 where: bonds (distance) C4'-P energy: -46.930 bonds (distance) P-C4' energy: -44.374 flat angles C4'-P-C4' energy: -46.572 flat angles P-C4'-P energy: -36.520 tors. eta vs tors. theta energy: -56.340 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: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -580.183618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.183618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.183618 (E_RNA) where: Base-Base interactions energy: -361.941 where: short stacking energy: -180.409 Base-Backbone interact. energy: -1.315 local terms energy: -216.926971 where: bonds (distance) C4'-P energy: -45.392 bonds (distance) P-C4' energy: -45.394 flat angles C4'-P-C4' energy: -45.719 flat angles P-C4'-P energy: -36.665 tors. eta vs tors. theta energy: -43.758 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: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -579.891817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.891817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.891817 (E_RNA) where: Base-Base interactions energy: -390.443 where: short stacking energy: -164.400 Base-Backbone interact. energy: -0.388 local terms energy: -189.061412 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -46.677 flat angles C4'-P-C4' energy: -41.839 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -43.657 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: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -563.644593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.644593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.644593 (E_RNA) where: Base-Base interactions energy: -371.391 where: short stacking energy: -167.478 Base-Backbone interact. energy: -0.564 local terms energy: -191.689804 where: bonds (distance) C4'-P energy: -35.650 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -38.480 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -48.520 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: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -437.268749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.268749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.268749 (E_RNA) where: Base-Base interactions energy: -274.571 where: short stacking energy: -119.034 Base-Backbone interact. energy: -1.160 local terms energy: -161.537623 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -19.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -370.293094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.293094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.293094 (E_RNA) where: Base-Base interactions energy: -215.188 where: short stacking energy: -114.313 Base-Backbone interact. energy: -1.189 local terms energy: -153.915971 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -47.456 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -22.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -291.598431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.598431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.598431 (E_RNA) where: Base-Base interactions energy: -139.629 where: short stacking energy: -77.925 Base-Backbone interact. energy: -0.571 local terms energy: -151.398762 where: bonds (distance) C4'-P energy: -37.979 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -40.043 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -3.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -203.905154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.905154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.905154 (E_RNA) where: Base-Base interactions energy: -86.320 where: short stacking energy: -74.072 Base-Backbone interact. energy: 0.813 local terms energy: -118.397884 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -37.851 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -7.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -754.256976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.256976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.256976 (E_RNA) where: Base-Base interactions energy: -506.249 where: short stacking energy: -200.373 Base-Backbone interact. energy: -2.080 local terms energy: -245.927897 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -51.499 flat angles C4'-P-C4' energy: -54.036 flat angles P-C4'-P energy: -36.402 tors. eta vs tors. theta energy: -59.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -744.349181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.349181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.349181 (E_RNA) where: Base-Base interactions energy: -522.218 where: short stacking energy: -215.043 Base-Backbone interact. energy: -0.463 local terms energy: -221.668504 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -50.157 flat angles C4'-P-C4' energy: -45.358 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -56.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -671.733562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.733562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.733562 (E_RNA) where: Base-Base interactions energy: -460.095 where: short stacking energy: -211.123 Base-Backbone interact. energy: -2.178 local terms energy: -209.460192 where: bonds (distance) C4'-P energy: -35.471 bonds (distance) P-C4' energy: -36.069 flat angles C4'-P-C4' energy: -46.344 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -57.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -598.033202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.033202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.033202 (E_RNA) where: Base-Base interactions energy: -390.443 where: short stacking energy: -180.440 Base-Backbone interact. energy: -0.924 local terms energy: -206.666671 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -49.149 flat angles C4'-P-C4' energy: -43.114 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -46.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -578.848295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.848295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.848295 (E_RNA) where: Base-Base interactions energy: -381.765 where: short stacking energy: -163.056 Base-Backbone interact. energy: 0.028 local terms energy: -197.111541 where: bonds (distance) C4'-P energy: -43.525 bonds (distance) P-C4' energy: -45.524 flat angles C4'-P-C4' energy: -46.871 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -44.652 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: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -550.600810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.600810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.600810 (E_RNA) where: Base-Base interactions energy: -377.562 where: short stacking energy: -146.409 Base-Backbone interact. energy: -1.678 local terms energy: -171.360444 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -39.705 flat angles C4'-P-C4' energy: -36.865 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -35.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -445.224032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.224032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.224032 (E_RNA) where: Base-Base interactions energy: -277.544 where: short stacking energy: -131.434 Base-Backbone interact. energy: 0.272 local terms energy: -167.951154 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -44.022 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -26.393 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: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -419.117381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.117381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.117381 (E_RNA) where: Base-Base interactions energy: -260.617 where: short stacking energy: -145.014 Base-Backbone interact. energy: 0.451 local terms energy: -158.951180 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -37.662 flat angles C4'-P-C4' energy: -38.134 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -30.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -293.312939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.312939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.312939 (E_RNA) where: Base-Base interactions energy: -158.418 where: short stacking energy: -94.122 Base-Backbone interact. energy: 3.932 local terms energy: -138.827689 where: bonds (distance) C4'-P energy: -37.012 bonds (distance) P-C4' energy: -44.520 flat angles C4'-P-C4' energy: -43.636 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: 2.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -204.643288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.643288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.643288 (E_RNA) where: Base-Base interactions energy: -81.016 where: short stacking energy: -74.534 Base-Backbone interact. energy: -0.163 local terms energy: -123.464053 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -0.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -748.129593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.129593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.129593 (E_RNA) where: Base-Base interactions energy: -520.937 where: short stacking energy: -219.055 Base-Backbone interact. energy: -0.560 local terms energy: -226.631969 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -48.019 flat angles P-C4'-P energy: -38.477 tors. eta vs tors. theta energy: -56.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -736.298693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.298693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.298693 (E_RNA) where: Base-Base interactions energy: -514.700 where: short stacking energy: -215.313 Base-Backbone interact. energy: 0.528 local terms energy: -222.126880 where: bonds (distance) C4'-P energy: -38.533 bonds (distance) P-C4' energy: -40.816 flat angles C4'-P-C4' energy: -50.100 flat angles P-C4'-P energy: -34.627 tors. eta vs tors. theta energy: -58.051 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: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -672.330052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.330052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.330052 (E_RNA) where: Base-Base interactions energy: -448.939 where: short stacking energy: -197.233 Base-Backbone interact. energy: -0.701 local terms energy: -222.690350 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -46.782 flat angles C4'-P-C4' energy: -46.443 flat angles P-C4'-P energy: -35.562 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: 4, replica: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -632.081639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.081639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.081639 (E_RNA) where: Base-Base interactions energy: -430.144 where: short stacking energy: -183.104 Base-Backbone interact. energy: -0.169 local terms energy: -201.767968 where: bonds (distance) C4'-P energy: -43.126 bonds (distance) P-C4' energy: -49.868 flat angles C4'-P-C4' energy: -43.429 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -46.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -563.591426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.591426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.591426 (E_RNA) where: Base-Base interactions energy: -359.948 where: short stacking energy: -150.143 Base-Backbone interact. energy: -0.083 local terms energy: -203.560701 where: bonds (distance) C4'-P energy: -48.803 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -42.606 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -575.339249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.339249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.339249 (E_RNA) where: Base-Base interactions energy: -390.617 where: short stacking energy: -178.962 Base-Backbone interact. energy: -1.124 local terms energy: -183.597700 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -38.303 flat angles C4'-P-C4' energy: -38.152 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -424.040694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.040694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.040694 (E_RNA) where: Base-Base interactions energy: -266.467 where: short stacking energy: -140.994 Base-Backbone interact. energy: -0.871 local terms energy: -156.702453 where: bonds (distance) C4'-P energy: -36.576 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -39.184 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -17.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -459.354647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.354647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.354647 (E_RNA) where: Base-Base interactions energy: -287.844 where: short stacking energy: -138.424 Base-Backbone interact. energy: 1.656 local terms energy: -173.167299 where: bonds (distance) C4'-P energy: -38.322 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -41.923 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -33.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -289.332763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.332763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.332763 (E_RNA) where: Base-Base interactions energy: -136.807 where: short stacking energy: -88.652 Base-Backbone interact. energy: -1.015 local terms energy: -151.510583 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -46.532 flat angles C4'-P-C4' energy: -43.201 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -3.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -222.365060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.365060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.365060 (E_RNA) where: Base-Base interactions energy: -102.743 where: short stacking energy: -61.602 Base-Backbone interact. energy: -0.139 local terms energy: -119.482849 where: bonds (distance) C4'-P energy: -42.297 bonds (distance) P-C4' energy: -43.790 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: 7.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -730.359634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.359634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.359634 (E_RNA) where: Base-Base interactions energy: -506.965 where: short stacking energy: -197.080 Base-Backbone interact. energy: -0.693 local terms energy: -222.701408 where: bonds (distance) C4'-P energy: -47.145 bonds (distance) P-C4' energy: -44.842 flat angles C4'-P-C4' energy: -49.532 flat angles P-C4'-P energy: -31.115 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: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -737.593178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.593178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.593178 (E_RNA) where: Base-Base interactions energy: -526.937 where: short stacking energy: -211.767 Base-Backbone interact. energy: 0.464 local terms energy: -211.119630 where: bonds (distance) C4'-P energy: -37.311 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -49.888 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: -53.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -673.259791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.259791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.259791 (E_RNA) where: Base-Base interactions energy: -462.166 where: short stacking energy: -191.606 Base-Backbone interact. energy: -0.404 local terms energy: -210.689478 where: bonds (distance) C4'-P energy: -41.930 bonds (distance) P-C4' energy: -50.310 flat angles C4'-P-C4' energy: -40.987 flat angles P-C4'-P energy: -33.387 tors. eta vs tors. theta energy: -44.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -623.485068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.485068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.485068 (E_RNA) where: Base-Base interactions energy: -414.628 where: short stacking energy: -185.612 Base-Backbone interact. energy: 0.413 local terms energy: -209.269730 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -46.133 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -44.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -574.026603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.026603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.026603 (E_RNA) where: Base-Base interactions energy: -377.201 where: short stacking energy: -158.356 Base-Backbone interact. energy: -0.438 local terms energy: -196.388138 where: bonds (distance) C4'-P energy: -37.125 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -43.552 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -44.411 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: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -567.008542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.008542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.008542 (E_RNA) where: Base-Base interactions energy: -354.666 where: short stacking energy: -141.134 Base-Backbone interact. energy: -1.055 local terms energy: -211.287713 where: bonds (distance) C4'-P energy: -49.111 bonds (distance) P-C4' energy: -47.869 flat angles C4'-P-C4' energy: -47.763 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: -35.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -433.247451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.247451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.247451 (E_RNA) where: Base-Base interactions energy: -272.654 where: short stacking energy: -124.097 Base-Backbone interact. energy: 0.724 local terms energy: -161.317091 where: bonds (distance) C4'-P energy: -39.109 bonds (distance) P-C4' energy: -34.739 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -19.064 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: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -398.113540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.113540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.113540 (E_RNA) where: Base-Base interactions energy: -220.962 where: short stacking energy: -121.306 Base-Backbone interact. energy: -0.000 local terms energy: -177.151716 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -36.166 flat angles C4'-P-C4' energy: -47.132 flat angles P-C4'-P energy: -37.406 tors. eta vs tors. theta energy: -27.253 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: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -247.307540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.307540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.307540 (E_RNA) where: Base-Base interactions energy: -113.000 where: short stacking energy: -77.243 Base-Backbone interact. energy: -0.685 local terms energy: -133.622730 where: bonds (distance) C4'-P energy: -37.591 bonds (distance) P-C4' energy: -35.456 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -3.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -252.461245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.461245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.461245 (E_RNA) where: Base-Base interactions energy: -132.797 where: short stacking energy: -60.804 Base-Backbone interact. energy: 1.498 local terms energy: -121.162157 where: bonds (distance) C4'-P energy: -37.093 bonds (distance) P-C4' energy: -37.400 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: 5.787 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: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -748.460635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.460635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.460635 (E_RNA) where: Base-Base interactions energy: -525.727 where: short stacking energy: -212.904 Base-Backbone interact. energy: -0.808 local terms energy: -221.925348 where: bonds (distance) C4'-P energy: -42.607 bonds (distance) P-C4' energy: -46.472 flat angles C4'-P-C4' energy: -47.054 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -52.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -735.827853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.827853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.827853 (E_RNA) where: Base-Base interactions energy: -504.205 where: short stacking energy: -218.448 Base-Backbone interact. energy: -1.127 local terms energy: -230.496210 where: bonds (distance) C4'-P energy: -44.052 bonds (distance) P-C4' energy: -49.562 flat angles C4'-P-C4' energy: -51.692 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -56.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -675.909470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.909470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.909470 (E_RNA) where: Base-Base interactions energy: -470.723 where: short stacking energy: -196.956 Base-Backbone interact. energy: 1.417 local terms energy: -206.603608 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -39.494 flat angles C4'-P-C4' energy: -53.087 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -638.136986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.136986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.136986 (E_RNA) where: Base-Base interactions energy: -451.300 where: short stacking energy: -190.014 Base-Backbone interact. energy: 0.191 local terms energy: -187.027872 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -48.402 flat angles C4'-P-C4' energy: -43.433 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: -37.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -547.349178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.349178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.349178 (E_RNA) where: Base-Base interactions energy: -362.681 where: short stacking energy: -154.975 Base-Backbone interact. energy: -0.737 local terms energy: -183.930827 where: bonds (distance) C4'-P energy: -39.827 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -42.253 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -39.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -548.473882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.473882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.473882 (E_RNA) where: Base-Base interactions energy: -353.333 where: short stacking energy: -160.166 Base-Backbone interact. energy: 0.037 local terms energy: -195.177314 where: bonds (distance) C4'-P energy: -40.007 bonds (distance) P-C4' energy: -36.859 flat angles C4'-P-C4' energy: -47.011 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -44.902 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: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -462.204937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.204937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.204937 (E_RNA) where: Base-Base interactions energy: -284.990 where: short stacking energy: -132.264 Base-Backbone interact. energy: -0.099 local terms energy: -177.116063 where: bonds (distance) C4'-P energy: -49.602 bonds (distance) P-C4' energy: -39.181 flat angles C4'-P-C4' energy: -38.077 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -23.029 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: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -440.197645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.197645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.197645 (E_RNA) where: Base-Base interactions energy: -269.655 where: short stacking energy: -141.424 Base-Backbone interact. energy: -1.240 local terms energy: -169.302209 where: bonds (distance) C4'-P energy: -34.007 bonds (distance) P-C4' energy: -48.383 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -32.298 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: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -201.733046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.733046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.733046 (E_RNA) where: Base-Base interactions energy: -79.568 where: short stacking energy: -62.037 Base-Backbone interact. energy: -2.114 local terms energy: -120.051222 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -35.066 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: 5.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -272.661952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.661952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.661952 (E_RNA) where: Base-Base interactions energy: -141.130 where: short stacking energy: -85.725 Base-Backbone interact. energy: 1.979 local terms energy: -133.510751 where: bonds (distance) C4'-P energy: -45.226 bonds (distance) P-C4' energy: -37.438 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -10.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -757.488414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.488414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.488414 (E_RNA) where: Base-Base interactions energy: -531.874 where: short stacking energy: -207.053 Base-Backbone interact. energy: -0.943 local terms energy: -224.671797 where: bonds (distance) C4'-P energy: -43.806 bonds (distance) P-C4' energy: -45.576 flat angles C4'-P-C4' energy: -44.050 flat angles P-C4'-P energy: -33.379 tors. eta vs tors. theta energy: -57.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -724.632701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.632701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.632701 (E_RNA) where: Base-Base interactions energy: -511.553 where: short stacking energy: -214.772 Base-Backbone interact. energy: -1.792 local terms energy: -211.287947 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -49.296 flat angles C4'-P-C4' energy: -45.252 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -52.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -646.891492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.891492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.891492 (E_RNA) where: Base-Base interactions energy: -413.320 where: short stacking energy: -200.598 Base-Backbone interact. energy: -0.704 local terms energy: -232.867459 where: bonds (distance) C4'-P energy: -50.023 bonds (distance) P-C4' energy: -45.556 flat angles C4'-P-C4' energy: -47.065 flat angles P-C4'-P energy: -32.927 tors. eta vs tors. theta energy: -57.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -668.266719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.266719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.266719 (E_RNA) where: Base-Base interactions energy: -461.064 where: short stacking energy: -199.408 Base-Backbone interact. energy: -0.508 local terms energy: -206.694086 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -41.398 flat angles C4'-P-C4' energy: -43.912 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -56.730 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: 74 Temperature: 1.100000 Total energy: -578.021790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.021790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.021790 (E_RNA) where: Base-Base interactions energy: -390.322 where: short stacking energy: -174.844 Base-Backbone interact. energy: -0.556 local terms energy: -187.144316 where: bonds (distance) C4'-P energy: -45.234 bonds (distance) P-C4' energy: -39.327 flat angles C4'-P-C4' energy: -38.520 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -36.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -506.452979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.452979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.452979 (E_RNA) where: Base-Base interactions energy: -339.147 where: short stacking energy: -151.587 Base-Backbone interact. energy: -1.978 local terms energy: -165.327997 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -40.757 flat angles C4'-P-C4' energy: -37.566 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -31.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -467.320193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.320193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.320193 (E_RNA) where: Base-Base interactions energy: -289.344 where: short stacking energy: -142.193 Base-Backbone interact. energy: 1.458 local terms energy: -179.434606 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -48.995 flat angles C4'-P-C4' energy: -44.914 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -29.002 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: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -464.194090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.194090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.194090 (E_RNA) where: Base-Base interactions energy: -294.218 where: short stacking energy: -119.742 Base-Backbone interact. energy: -0.639 local terms energy: -169.337794 where: bonds (distance) C4'-P energy: -38.501 bonds (distance) P-C4' energy: -37.162 flat angles C4'-P-C4' energy: -38.348 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -22.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -341.474432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.474432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.474432 (E_RNA) where: Base-Base interactions energy: -206.967 where: short stacking energy: -97.054 Base-Backbone interact. energy: 0.814 local terms energy: -135.321682 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -40.228 flat angles C4'-P-C4' energy: -38.165 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -1.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -209.332537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.332537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.332537 (E_RNA) where: Base-Base interactions energy: -85.037 where: short stacking energy: -72.720 Base-Backbone interact. energy: -0.957 local terms energy: -123.338909 where: bonds (distance) C4'-P energy: -39.484 bonds (distance) P-C4' energy: -44.737 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: 3.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -766.538931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.538931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.538931 (E_RNA) where: Base-Base interactions energy: -551.876 where: short stacking energy: -213.800 Base-Backbone interact. energy: -1.411 local terms energy: -213.252220 where: bonds (distance) C4'-P energy: -43.679 bonds (distance) P-C4' energy: -40.716 flat angles C4'-P-C4' energy: -42.977 flat angles P-C4'-P energy: -33.555 tors. eta vs tors. theta energy: -52.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -750.291066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.291066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.291066 (E_RNA) where: Base-Base interactions energy: -535.310 where: short stacking energy: -219.166 Base-Backbone interact. energy: -0.848 local terms energy: -214.132720 where: bonds (distance) C4'-P energy: -36.729 bonds (distance) P-C4' energy: -47.848 flat angles C4'-P-C4' energy: -48.794 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -55.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -653.722885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.722885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.722885 (E_RNA) where: Base-Base interactions energy: -437.346 where: short stacking energy: -193.699 Base-Backbone interact. energy: 0.050 local terms energy: -216.427215 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -36.976 flat angles C4'-P-C4' energy: -50.355 flat angles P-C4'-P energy: -38.002 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: 4, replica: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -639.231811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.231811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.231811 (E_RNA) where: Base-Base interactions energy: -446.632 where: short stacking energy: -189.013 Base-Backbone interact. energy: -0.864 local terms energy: -191.736636 where: bonds (distance) C4'-P energy: -34.473 bonds (distance) P-C4' energy: -41.096 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -31.322 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: 5, replica: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -560.050827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.050827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.050827 (E_RNA) where: Base-Base interactions energy: -375.315 where: short stacking energy: -161.274 Base-Backbone interact. energy: -1.063 local terms energy: -183.672671 where: bonds (distance) C4'-P energy: -42.972 bonds (distance) P-C4' energy: -39.181 flat angles C4'-P-C4' energy: -50.110 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -36.263 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: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -498.625665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.625665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.625665 (E_RNA) where: Base-Base interactions energy: -307.177 where: short stacking energy: -143.933 Base-Backbone interact. energy: -2.016 local terms energy: -189.432471 where: bonds (distance) C4'-P energy: -41.241 bonds (distance) P-C4' energy: -44.935 flat angles C4'-P-C4' energy: -44.474 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -28.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -465.100337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.100337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.100337 (E_RNA) where: Base-Base interactions energy: -301.231 where: short stacking energy: -143.118 Base-Backbone interact. energy: -0.996 local terms energy: -162.873803 where: bonds (distance) C4'-P energy: -34.007 bonds (distance) P-C4' energy: -44.410 flat angles C4'-P-C4' energy: -36.745 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -25.437 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: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -488.178379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.178379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.178379 (E_RNA) where: Base-Base interactions energy: -315.323 where: short stacking energy: -143.190 Base-Backbone interact. energy: -0.311 local terms energy: -172.544333 where: bonds (distance) C4'-P energy: -38.826 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -36.898 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: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -337.340142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.340142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.340142 (E_RNA) where: Base-Base interactions energy: -199.509 where: short stacking energy: -113.350 Base-Backbone interact. energy: -0.437 local terms energy: -137.393771 where: bonds (distance) C4'-P energy: -37.986 bonds (distance) P-C4' energy: -36.895 flat angles C4'-P-C4' energy: -39.276 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -6.323 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: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -207.035355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.035355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.035355 (E_RNA) where: Base-Base interactions energy: -73.882 where: short stacking energy: -53.777 Base-Backbone interact. energy: -1.341 local terms energy: -131.812364 where: bonds (distance) C4'-P energy: -36.426 bonds (distance) P-C4' energy: -37.872 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: 6.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -783.392957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.392957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.392957 (E_RNA) where: Base-Base interactions energy: -556.166 where: short stacking energy: -221.573 Base-Backbone interact. energy: -1.480 local terms energy: -225.746849 where: bonds (distance) C4'-P energy: -43.298 bonds (distance) P-C4' energy: -46.406 flat angles C4'-P-C4' energy: -47.603 flat angles P-C4'-P energy: -32.491 tors. eta vs tors. theta energy: -55.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -757.286907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.286907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.286907 (E_RNA) where: Base-Base interactions energy: -539.431 where: short stacking energy: -225.338 Base-Backbone interact. energy: -0.726 local terms energy: -217.129517 where: bonds (distance) C4'-P energy: -49.679 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -48.337 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -51.666 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: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -627.378319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.378319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.378319 (E_RNA) where: Base-Base interactions energy: -402.127 where: short stacking energy: -180.592 Base-Backbone interact. energy: -1.194 local terms energy: -224.057396 where: bonds (distance) C4'-P energy: -51.834 bonds (distance) P-C4' energy: -51.685 flat angles C4'-P-C4' energy: -49.067 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -44.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -654.375013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.375013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.375013 (E_RNA) where: Base-Base interactions energy: -436.404 where: short stacking energy: -198.261 Base-Backbone interact. energy: -0.189 local terms energy: -217.781872 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -41.649 flat angles C4'-P-C4' energy: -46.833 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -59.546 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: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -572.624475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.624475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.624475 (E_RNA) where: Base-Base interactions energy: -373.855 where: short stacking energy: -171.069 Base-Backbone interact. energy: -0.899 local terms energy: -197.871042 where: bonds (distance) C4'-P energy: -44.677 bonds (distance) P-C4' energy: -45.763 flat angles C4'-P-C4' energy: -44.419 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -42.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -557.312394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.312394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.312394 (E_RNA) where: Base-Base interactions energy: -345.444 where: short stacking energy: -156.225 Base-Backbone interact. energy: -0.744 local terms energy: -211.124385 where: bonds (distance) C4'-P energy: -50.815 bonds (distance) P-C4' energy: -54.911 flat angles C4'-P-C4' energy: -38.492 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -35.382 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: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -540.831180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.831180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.831180 (E_RNA) where: Base-Base interactions energy: -344.078 where: short stacking energy: -166.089 Base-Backbone interact. energy: -0.856 local terms energy: -195.897099 where: bonds (distance) C4'-P energy: -40.829 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -43.142 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -44.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -433.699265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.699265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.699265 (E_RNA) where: Base-Base interactions energy: -266.951 where: short stacking energy: -119.619 Base-Backbone interact. energy: -0.245 local terms energy: -166.503375 where: bonds (distance) C4'-P energy: -39.283 bonds (distance) P-C4' energy: -38.882 flat angles C4'-P-C4' energy: -38.945 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -21.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -218.747297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.747297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.747297 (E_RNA) where: Base-Base interactions energy: -76.391 where: short stacking energy: -68.048 Base-Backbone interact. energy: 2.141 local terms energy: -144.496696 where: bonds (distance) C4'-P energy: -38.468 bonds (distance) P-C4' energy: -46.220 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: 0.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -289.996178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.996178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.996178 (E_RNA) where: Base-Base interactions energy: -160.853 where: short stacking energy: -78.133 Base-Backbone interact. energy: -0.406 local terms energy: -128.737664 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -39.167 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: 0.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -744.723564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.723564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.723564 (E_RNA) where: Base-Base interactions energy: -538.474 where: short stacking energy: -204.840 Base-Backbone interact. energy: 1.671 local terms energy: -207.919729 where: bonds (distance) C4'-P energy: -34.801 bonds (distance) P-C4' energy: -50.275 flat angles C4'-P-C4' energy: -46.381 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -44.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -733.619102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.619102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.619102 (E_RNA) where: Base-Base interactions energy: -511.379 where: short stacking energy: -206.904 Base-Backbone interact. energy: -0.433 local terms energy: -221.806817 where: bonds (distance) C4'-P energy: -42.431 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -43.325 flat angles P-C4'-P energy: -33.677 tors. eta vs tors. theta energy: -57.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -619.330839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.330839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.330839 (E_RNA) where: Base-Base interactions energy: -414.018 where: short stacking energy: -173.630 Base-Backbone interact. energy: -0.348 local terms energy: -204.964321 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -56.011 flat angles C4'-P-C4' energy: -41.223 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -35.791 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: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -664.446895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.446895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.446895 (E_RNA) where: Base-Base interactions energy: -430.736 where: short stacking energy: -196.571 Base-Backbone interact. energy: -0.508 local terms energy: -233.202622 where: bonds (distance) C4'-P energy: -47.496 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -50.780 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -63.029 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: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -550.414741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.414741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.414741 (E_RNA) where: Base-Base interactions energy: -358.507 where: short stacking energy: -150.381 Base-Backbone interact. energy: -1.914 local terms energy: -189.994330 where: bonds (distance) C4'-P energy: -41.390 bonds (distance) P-C4' energy: -39.481 flat angles C4'-P-C4' energy: -42.756 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -34.567 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: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -575.484166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.484166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.484166 (E_RNA) where: Base-Base interactions energy: -370.589 where: short stacking energy: -172.692 Base-Backbone interact. energy: 0.080 local terms energy: -204.975527 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -39.823 flat angles C4'-P-C4' energy: -42.658 flat angles P-C4'-P energy: -31.893 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -472.889934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.889934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.889934 (E_RNA) where: Base-Base interactions energy: -298.247 where: short stacking energy: -127.375 Base-Backbone interact. energy: -0.692 local terms energy: -173.951484 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -47.879 flat angles C4'-P-C4' energy: -36.740 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -23.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -444.581474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.581474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.581474 (E_RNA) where: Base-Base interactions energy: -279.789 where: short stacking energy: -110.581 Base-Backbone interact. energy: -0.667 local terms energy: -164.125650 where: bonds (distance) C4'-P energy: -47.127 bonds (distance) P-C4' energy: -38.706 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -23.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -273.123642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.123642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.123642 (E_RNA) where: Base-Base interactions energy: -137.136 where: short stacking energy: -87.433 Base-Backbone interact. energy: 0.736 local terms energy: -136.722984 where: bonds (distance) C4'-P energy: -35.713 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -17.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -265.974471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.974471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.974471 (E_RNA) where: Base-Base interactions energy: -108.129 where: short stacking energy: -50.964 Base-Backbone interact. energy: 1.314 local terms energy: -159.159463 where: bonds (distance) C4'-P energy: -49.901 bonds (distance) P-C4' energy: -37.623 flat angles C4'-P-C4' energy: -36.884 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -4.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -748.294785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.294785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.294785 (E_RNA) where: Base-Base interactions energy: -517.484 where: short stacking energy: -214.499 Base-Backbone interact. energy: -1.936 local terms energy: -228.873984 where: bonds (distance) C4'-P energy: -47.839 bonds (distance) P-C4' energy: -43.400 flat angles C4'-P-C4' energy: -51.524 flat angles P-C4'-P energy: -34.806 tors. eta vs tors. theta energy: -51.304 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: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -733.539343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.539343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.539343 (E_RNA) where: Base-Base interactions energy: -517.116 where: short stacking energy: -201.612 Base-Backbone interact. energy: -0.808 local terms energy: -215.615167 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -49.080 flat angles C4'-P-C4' energy: -47.241 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -695.885265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.885265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.885265 (E_RNA) where: Base-Base interactions energy: -463.737 where: short stacking energy: -195.609 Base-Backbone interact. energy: -1.539 local terms energy: -230.609555 where: bonds (distance) C4'-P energy: -36.350 bonds (distance) P-C4' energy: -49.387 flat angles C4'-P-C4' energy: -51.305 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -62.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -595.098634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.098634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.098634 (E_RNA) where: Base-Base interactions energy: -402.230 where: short stacking energy: -175.738 Base-Backbone interact. energy: -1.579 local terms energy: -191.289816 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -38.137 flat angles C4'-P-C4' energy: -49.798 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: -34.086 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: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -555.903354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.903354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.903354 (E_RNA) where: Base-Base interactions energy: -362.434 where: short stacking energy: -161.672 Base-Backbone interact. energy: 0.353 local terms energy: -193.822486 where: bonds (distance) C4'-P energy: -45.316 bonds (distance) P-C4' energy: -36.421 flat angles C4'-P-C4' energy: -44.465 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -39.348 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: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -524.999501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.999501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.999501 (E_RNA) where: Base-Base interactions energy: -339.672 where: short stacking energy: -153.542 Base-Backbone interact. energy: 0.049 local terms energy: -185.376368 where: bonds (distance) C4'-P energy: -41.460 bonds (distance) P-C4' energy: -36.610 flat angles C4'-P-C4' energy: -46.927 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -34.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -476.502796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.502796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.502796 (E_RNA) where: Base-Base interactions energy: -308.346 where: short stacking energy: -133.659 Base-Backbone interact. energy: 1.044 local terms energy: -169.200772 where: bonds (distance) C4'-P energy: -33.572 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -40.260 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -23.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -459.639211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.639211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.639211 (E_RNA) where: Base-Base interactions energy: -300.887 where: short stacking energy: -130.727 Base-Backbone interact. energy: 0.881 local terms energy: -159.633164 where: bonds (distance) C4'-P energy: -34.588 bonds (distance) P-C4' energy: -37.000 flat angles C4'-P-C4' energy: -40.579 flat angles P-C4'-P energy: -30.223 tors. eta vs tors. theta energy: -17.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -280.003299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.003299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.003299 (E_RNA) where: Base-Base interactions energy: -145.599 where: short stacking energy: -98.642 Base-Backbone interact. energy: 1.332 local terms energy: -135.735614 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -3.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -255.103213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.103213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.103213 (E_RNA) where: Base-Base interactions energy: -120.041 where: short stacking energy: -74.615 Base-Backbone interact. energy: -0.909 local terms energy: -134.153072 where: bonds (distance) C4'-P energy: -41.819 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: 2.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -763.956139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.956139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.956139 (E_RNA) where: Base-Base interactions energy: -530.120 where: short stacking energy: -218.179 Base-Backbone interact. energy: -2.932 local terms energy: -230.904333 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -40.748 flat angles C4'-P-C4' energy: -55.653 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -60.075 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: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -729.493062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.493062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.493062 (E_RNA) where: Base-Base interactions energy: -505.463 where: short stacking energy: -200.775 Base-Backbone interact. energy: -1.745 local terms energy: -222.285140 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -50.212 flat angles C4'-P-C4' energy: -48.052 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -693.223296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.223296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.223296 (E_RNA) where: Base-Base interactions energy: -464.672 where: short stacking energy: -203.941 Base-Backbone interact. energy: -1.110 local terms energy: -227.441524 where: bonds (distance) C4'-P energy: -43.570 bonds (distance) P-C4' energy: -49.287 flat angles C4'-P-C4' energy: -47.356 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -56.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -629.570033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.570033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.570033 (E_RNA) where: Base-Base interactions energy: -424.967 where: short stacking energy: -183.616 Base-Backbone interact. energy: -1.191 local terms energy: -203.411799 where: bonds (distance) C4'-P energy: -41.275 bonds (distance) P-C4' energy: -41.682 flat angles C4'-P-C4' energy: -43.900 flat angles P-C4'-P energy: -29.910 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -598.788950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.788950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.788950 (E_RNA) where: Base-Base interactions energy: -394.231 where: short stacking energy: -171.539 Base-Backbone interact. energy: 1.065 local terms energy: -205.623323 where: bonds (distance) C4'-P energy: -43.123 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -45.551 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -42.514 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: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -503.686262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.686262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.686262 (E_RNA) where: Base-Base interactions energy: -325.732 where: short stacking energy: -145.105 Base-Backbone interact. energy: 1.684 local terms energy: -179.638198 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -39.671 flat angles C4'-P-C4' energy: -46.174 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -29.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -466.923914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.923914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.923914 (E_RNA) where: Base-Base interactions energy: -296.562 where: short stacking energy: -145.888 Base-Backbone interact. energy: -0.329 local terms energy: -170.032531 where: bonds (distance) C4'-P energy: -33.532 bonds (distance) P-C4' energy: -41.372 flat angles C4'-P-C4' energy: -44.062 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -26.027 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: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -460.942794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.942794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.942794 (E_RNA) where: Base-Base interactions energy: -294.302 where: short stacking energy: -127.808 Base-Backbone interact. energy: -0.223 local terms energy: -166.418279 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -41.762 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -22.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -263.425444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.425444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.425444 (E_RNA) where: Base-Base interactions energy: -122.689 where: short stacking energy: -68.527 Base-Backbone interact. energy: 5.752 local terms energy: -146.487750 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -42.684 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: 1.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -256.305743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.305743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.305743 (E_RNA) where: Base-Base interactions energy: -128.501 where: short stacking energy: -72.349 Base-Backbone interact. energy: -0.409 local terms energy: -127.395199 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -48.434 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -1.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -782.881333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.881333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.881333 (E_RNA) where: Base-Base interactions energy: -544.172 where: short stacking energy: -219.364 Base-Backbone interact. energy: -3.158 local terms energy: -235.550696 where: bonds (distance) C4'-P energy: -49.019 bonds (distance) P-C4' energy: -45.806 flat angles C4'-P-C4' energy: -50.548 flat angles P-C4'-P energy: -34.429 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: 2, replica: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -727.479884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.479884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.479884 (E_RNA) where: Base-Base interactions energy: -497.040 where: short stacking energy: -212.300 Base-Backbone interact. energy: -0.717 local terms energy: -229.722768 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -51.165 flat angles P-C4'-P energy: -38.659 tors. eta vs tors. theta energy: -52.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -694.471222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.471222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.471222 (E_RNA) where: Base-Base interactions energy: -480.991 where: short stacking energy: -215.603 Base-Backbone interact. energy: -0.405 local terms energy: -213.074726 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -45.373 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -59.449 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: 80 Temperature: 1.050000 Total energy: -609.269931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.269931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.269931 (E_RNA) where: Base-Base interactions energy: -408.468 where: short stacking energy: -169.231 Base-Backbone interact. energy: -1.601 local terms energy: -199.201011 where: bonds (distance) C4'-P energy: -42.673 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -43.314 flat angles P-C4'-P energy: -30.015 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: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -590.912311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.912311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.912311 (E_RNA) where: Base-Base interactions energy: -376.105 where: short stacking energy: -169.924 Base-Backbone interact. energy: -0.448 local terms energy: -214.358872 where: bonds (distance) C4'-P energy: -47.535 bonds (distance) P-C4' energy: -49.591 flat angles C4'-P-C4' energy: -46.680 flat angles P-C4'-P energy: -31.397 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -496.077920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.077920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.077920 (E_RNA) where: Base-Base interactions energy: -333.811 where: short stacking energy: -139.339 Base-Backbone interact. energy: -0.652 local terms energy: -161.614975 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -21.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -438.305723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.305723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.305723 (E_RNA) where: Base-Base interactions energy: -276.416 where: short stacking energy: -125.166 Base-Backbone interact. energy: 0.598 local terms energy: -162.488552 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -49.597 flat angles C4'-P-C4' energy: -43.245 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -14.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -442.592518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.592518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.592518 (E_RNA) where: Base-Base interactions energy: -278.774 where: short stacking energy: -128.554 Base-Backbone interact. energy: -0.651 local terms energy: -163.166632 where: bonds (distance) C4'-P energy: -45.591 bonds (distance) P-C4' energy: -37.728 flat angles C4'-P-C4' energy: -37.572 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -22.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -285.829330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.829330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.829330 (E_RNA) where: Base-Base interactions energy: -128.045 where: short stacking energy: -80.089 Base-Backbone interact. energy: -0.124 local terms energy: -157.659512 where: bonds (distance) C4'-P energy: -44.872 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -10.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -249.588060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.588060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.588060 (E_RNA) where: Base-Base interactions energy: -116.423 where: short stacking energy: -60.891 Base-Backbone interact. energy: -0.929 local terms energy: -132.236013 where: bonds (distance) C4'-P energy: -40.401 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -19.572 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: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -772.925810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.925810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.925810 (E_RNA) where: Base-Base interactions energy: -532.980 where: short stacking energy: -194.807 Base-Backbone interact. energy: -1.621 local terms energy: -238.325308 where: bonds (distance) C4'-P energy: -49.652 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -48.576 flat angles P-C4'-P energy: -40.510 tors. eta vs tors. theta energy: -55.597 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: 2, replica: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -715.608569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.608569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.608569 (E_RNA) where: Base-Base interactions energy: -506.668 where: short stacking energy: -193.267 Base-Backbone interact. energy: 2.219 local terms energy: -211.159318 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -47.186 flat angles C4'-P-C4' energy: -45.575 flat angles P-C4'-P energy: -32.208 tors. eta vs tors. theta energy: -43.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -697.257799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.257799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.257799 (E_RNA) where: Base-Base interactions energy: -474.166 where: short stacking energy: -202.874 Base-Backbone interact. energy: -1.684 local terms energy: -221.408315 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -51.850 flat angles P-C4'-P energy: -37.962 tors. eta vs tors. theta energy: -60.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -638.410002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.410002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.410002 (E_RNA) where: Base-Base interactions energy: -414.836 where: short stacking energy: -199.414 Base-Backbone interact. energy: -0.955 local terms energy: -222.619328 where: bonds (distance) C4'-P energy: -50.212 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -41.462 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -56.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -593.770861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.770861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.770861 (E_RNA) where: Base-Base interactions energy: -389.936 where: short stacking energy: -176.075 Base-Backbone interact. energy: -0.466 local terms energy: -203.369003 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -40.830 flat angles P-C4'-P energy: -37.370 tors. eta vs tors. theta energy: -42.014 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: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -465.223743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.223743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.223743 (E_RNA) where: Base-Base interactions energy: -292.882 where: short stacking energy: -137.729 Base-Backbone interact. energy: -1.423 local terms energy: -170.918145 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -27.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -493.473614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.473614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.473614 (E_RNA) where: Base-Base interactions energy: -317.333 where: short stacking energy: -146.285 Base-Backbone interact. energy: -1.159 local terms energy: -174.980997 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -39.160 flat angles C4'-P-C4' energy: -50.933 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -28.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -415.653309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.653309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.653309 (E_RNA) where: Base-Base interactions energy: -261.818 where: short stacking energy: -106.147 Base-Backbone interact. energy: -1.671 local terms energy: -152.164254 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -46.370 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -34.644 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: 9, replica: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -287.051011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.051011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.051011 (E_RNA) where: Base-Base interactions energy: -147.562 where: short stacking energy: -99.841 Base-Backbone interact. energy: 0.959 local terms energy: -140.447623 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -42.583 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -6.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -211.908406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.908406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.908406 (E_RNA) where: Base-Base interactions energy: -80.787 where: short stacking energy: -79.816 Base-Backbone interact. energy: -0.832 local terms energy: -130.289302 where: bonds (distance) C4'-P energy: -39.544 bonds (distance) P-C4' energy: -45.489 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: 1.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -756.665843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.665843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.665843 (E_RNA) where: Base-Base interactions energy: -527.984 where: short stacking energy: -218.849 Base-Backbone interact. energy: -1.407 local terms energy: -227.274584 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -51.484 flat angles C4'-P-C4' energy: -50.473 flat angles P-C4'-P energy: -37.311 tors. eta vs tors. theta energy: -55.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -728.832854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.832854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.832854 (E_RNA) where: Base-Base interactions energy: -523.555 where: short stacking energy: -213.999 Base-Backbone interact. energy: -0.307 local terms energy: -204.970685 where: bonds (distance) C4'-P energy: -35.221 bonds (distance) P-C4' energy: -40.119 flat angles C4'-P-C4' energy: -46.229 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -53.071 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: 3, replica: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -702.109519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.109519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.109519 (E_RNA) where: Base-Base interactions energy: -476.602 where: short stacking energy: -207.003 Base-Backbone interact. energy: -0.844 local terms energy: -224.663923 where: bonds (distance) C4'-P energy: -40.810 bonds (distance) P-C4' energy: -44.950 flat angles C4'-P-C4' energy: -47.409 flat angles P-C4'-P energy: -34.139 tors. eta vs tors. theta energy: -57.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -624.219085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.219085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.219085 (E_RNA) where: Base-Base interactions energy: -408.241 where: short stacking energy: -182.859 Base-Backbone interact. energy: 0.126 local terms energy: -216.104384 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -48.998 flat angles C4'-P-C4' energy: -50.279 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -52.480 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: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -592.229543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.229543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.229543 (E_RNA) where: Base-Base interactions energy: -401.005 where: short stacking energy: -181.205 Base-Backbone interact. energy: -1.477 local terms energy: -189.747697 where: bonds (distance) C4'-P energy: -34.652 bonds (distance) P-C4' energy: -48.483 flat angles C4'-P-C4' energy: -39.562 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -39.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -488.911542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.911542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.911542 (E_RNA) where: Base-Base interactions energy: -305.407 where: short stacking energy: -151.874 Base-Backbone interact. energy: 0.556 local terms energy: -184.059929 where: bonds (distance) C4'-P energy: -45.130 bonds (distance) P-C4' energy: -38.477 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -34.469 tors. eta vs tors. theta energy: -30.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -457.286932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.286932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.286932 (E_RNA) where: Base-Base interactions energy: -288.505 where: short stacking energy: -137.939 Base-Backbone interact. energy: -1.693 local terms energy: -167.089420 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -46.907 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -37.686 tors. eta vs tors. theta energy: -24.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -367.647314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.647314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.647314 (E_RNA) where: Base-Base interactions energy: -208.874 where: short stacking energy: -97.863 Base-Backbone interact. energy: -2.006 local terms energy: -156.766618 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -44.645 flat angles C4'-P-C4' energy: -41.866 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -0.834 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: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -272.888384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.888384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.888384 (E_RNA) where: Base-Base interactions energy: -140.809 where: short stacking energy: -88.682 Base-Backbone interact. energy: -1.338 local terms energy: -130.741635 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -36.017 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -2.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -195.685184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.685184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.685184 (E_RNA) where: Base-Base interactions energy: -79.103 where: short stacking energy: -65.317 Base-Backbone interact. energy: 1.256 local terms energy: -117.837964 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -44.258 flat angles C4'-P-C4' energy: -37.694 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: 5.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -750.825386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.825386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.825386 (E_RNA) where: Base-Base interactions energy: -531.980 where: short stacking energy: -217.318 Base-Backbone interact. energy: -0.617 local terms energy: -218.228200 where: bonds (distance) C4'-P energy: -33.311 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -48.324 flat angles P-C4'-P energy: -35.091 tors. eta vs tors. theta energy: -59.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -728.204942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.204942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.204942 (E_RNA) where: Base-Base interactions energy: -514.457 where: short stacking energy: -184.472 Base-Backbone interact. energy: 0.285 local terms energy: -214.033447 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -48.703 flat angles C4'-P-C4' energy: -42.157 flat angles P-C4'-P energy: -38.037 tors. eta vs tors. theta energy: -45.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -706.789030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.789030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.789030 (E_RNA) where: Base-Base interactions energy: -477.309 where: short stacking energy: -224.741 Base-Backbone interact. energy: -1.357 local terms energy: -228.122780 where: bonds (distance) C4'-P energy: -46.758 bonds (distance) P-C4' energy: -34.845 flat angles C4'-P-C4' energy: -45.715 flat angles P-C4'-P energy: -34.367 tors. eta vs tors. theta energy: -66.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -627.271814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.271814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.271814 (E_RNA) where: Base-Base interactions energy: -402.285 where: short stacking energy: -178.605 Base-Backbone interact. energy: -1.428 local terms energy: -223.558960 where: bonds (distance) C4'-P energy: -38.935 bonds (distance) P-C4' energy: -49.962 flat angles C4'-P-C4' energy: -39.611 flat angles P-C4'-P energy: -35.965 tors. eta vs tors. theta energy: -59.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -595.582980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.582980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.582980 (E_RNA) where: Base-Base interactions energy: -416.622 where: short stacking energy: -173.663 Base-Backbone interact. energy: -1.360 local terms energy: -177.601068 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -47.147 flat angles C4'-P-C4' energy: -46.952 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -39.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -491.136217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.136217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.136217 (E_RNA) where: Base-Base interactions energy: -318.856 where: short stacking energy: -147.411 Base-Backbone interact. energy: 1.060 local terms energy: -173.339344 where: bonds (distance) C4'-P energy: -41.571 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -28.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -447.307028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.307028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.307028 (E_RNA) where: Base-Base interactions energy: -280.521 where: short stacking energy: -137.989 Base-Backbone interact. energy: -0.887 local terms energy: -165.898554 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -37.637 flat angles C4'-P-C4' energy: -42.359 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -24.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -353.407206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.407206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.407206 (E_RNA) where: Base-Base interactions energy: -214.602 where: short stacking energy: -89.878 Base-Backbone interact. energy: -0.038 local terms energy: -138.767451 where: bonds (distance) C4'-P energy: -39.796 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -31.456 tors. eta vs tors. theta energy: -7.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -273.781273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.781273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.781273 (E_RNA) where: Base-Base interactions energy: -143.002 where: short stacking energy: -86.268 Base-Backbone interact. energy: 3.187 local terms energy: -133.966025 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -35.740 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -8.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -197.978259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.978259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.978259 (E_RNA) where: Base-Base interactions energy: -68.639 where: short stacking energy: -60.481 Base-Backbone interact. energy: -0.258 local terms energy: -129.080857 where: bonds (distance) C4'-P energy: -33.924 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: 5.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -753.198172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.198172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.198172 (E_RNA) where: Base-Base interactions energy: -511.063 where: short stacking energy: -216.043 Base-Backbone interact. energy: -2.072 local terms energy: -240.062824 where: bonds (distance) C4'-P energy: -45.275 bonds (distance) P-C4' energy: -45.965 flat angles C4'-P-C4' energy: -50.982 flat angles P-C4'-P energy: -39.246 tors. eta vs tors. theta energy: -58.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -748.282724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.282724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.282724 (E_RNA) where: Base-Base interactions energy: -520.406 where: short stacking energy: -203.111 Base-Backbone interact. energy: -0.249 local terms energy: -227.628255 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -53.430 flat angles C4'-P-C4' energy: -46.706 flat angles P-C4'-P energy: -37.267 tors. eta vs tors. theta energy: -53.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -717.828086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.828086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.828086 (E_RNA) where: Base-Base interactions energy: -473.355 where: short stacking energy: -209.109 Base-Backbone interact. energy: -1.221 local terms energy: -243.252579 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -51.453 flat angles C4'-P-C4' energy: -51.846 flat angles P-C4'-P energy: -32.770 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: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -632.844267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.844267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.844267 (E_RNA) where: Base-Base interactions energy: -413.281 where: short stacking energy: -198.005 Base-Backbone interact. energy: -0.126 local terms energy: -219.436660 where: bonds (distance) C4'-P energy: -42.041 bonds (distance) P-C4' energy: -43.803 flat angles C4'-P-C4' energy: -40.145 flat angles P-C4'-P energy: -34.948 tors. eta vs tors. theta energy: -58.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -593.442425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.442425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.442425 (E_RNA) where: Base-Base interactions energy: -399.620 where: short stacking energy: -181.184 Base-Backbone interact. energy: -1.425 local terms energy: -192.397346 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -42.780 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -29.548 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -516.456764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.456764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.456764 (E_RNA) where: Base-Base interactions energy: -334.678 where: short stacking energy: -158.669 Base-Backbone interact. energy: 0.129 local terms energy: -181.907707 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -42.485 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -40.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -460.040280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.040280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.040280 (E_RNA) where: Base-Base interactions energy: -268.007 where: short stacking energy: -132.790 Base-Backbone interact. energy: -0.437 local terms energy: -191.596567 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -45.044 flat angles P-C4'-P energy: -32.167 tors. eta vs tors. theta energy: -29.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -390.413165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.413165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.413165 (E_RNA) where: Base-Base interactions energy: -235.610 where: short stacking energy: -123.869 Base-Backbone interact. energy: 5.027 local terms energy: -159.830015 where: bonds (distance) C4'-P energy: -36.305 bonds (distance) P-C4' energy: -34.634 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -33.320 tors. eta vs tors. theta energy: -22.929 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: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -265.022994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.022994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.022994 (E_RNA) where: Base-Base interactions energy: -129.278 where: short stacking energy: -89.812 Base-Backbone interact. energy: -0.381 local terms energy: -135.364012 where: bonds (distance) C4'-P energy: -40.497 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -7.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -214.797838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.797838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.797838 (E_RNA) where: Base-Base interactions energy: -61.919 where: short stacking energy: -59.523 Base-Backbone interact. energy: -1.258 local terms energy: -151.620118 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -38.505 flat angles C4'-P-C4' energy: -43.292 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -4.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -764.683057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.683057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.683057 (E_RNA) where: Base-Base interactions energy: -542.655 where: short stacking energy: -217.042 Base-Backbone interact. energy: 2.632 local terms energy: -224.659525 where: bonds (distance) C4'-P energy: -33.127 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -52.219 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -61.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -755.726985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.726985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.726985 (E_RNA) where: Base-Base interactions energy: -535.074 where: short stacking energy: -207.570 Base-Backbone interact. energy: 0.172 local terms energy: -220.825347 where: bonds (distance) C4'-P energy: -41.662 bonds (distance) P-C4' energy: -46.179 flat angles C4'-P-C4' energy: -52.285 flat angles P-C4'-P energy: -35.675 tors. eta vs tors. theta energy: -45.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -689.335587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.335587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.335587 (E_RNA) where: Base-Base interactions energy: -467.039 where: short stacking energy: -200.547 Base-Backbone interact. energy: -0.049 local terms energy: -222.247631 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -47.675 flat angles P-C4'-P energy: -34.121 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: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -657.238546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.238546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.238546 (E_RNA) where: Base-Base interactions energy: -427.071 where: short stacking energy: -208.699 Base-Backbone interact. energy: -1.500 local terms energy: -228.667115 where: bonds (distance) C4'-P energy: -43.689 bonds (distance) P-C4' energy: -45.399 flat angles C4'-P-C4' energy: -53.578 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -55.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -515.562046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.562046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.562046 (E_RNA) where: Base-Base interactions energy: -325.565 where: short stacking energy: -147.309 Base-Backbone interact. energy: 0.840 local terms energy: -190.836798 where: bonds (distance) C4'-P energy: -43.061 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -41.866 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -34.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -517.653850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.653850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.653850 (E_RNA) where: Base-Base interactions energy: -334.801 where: short stacking energy: -156.126 Base-Backbone interact. energy: -2.727 local terms energy: -180.125739 where: bonds (distance) C4'-P energy: -41.225 bonds (distance) P-C4' energy: -39.243 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -33.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -481.525939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.525939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.525939 (E_RNA) where: Base-Base interactions energy: -303.334 where: short stacking energy: -151.308 Base-Backbone interact. energy: -0.883 local terms energy: -177.308120 where: bonds (distance) C4'-P energy: -34.507 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -42.103 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -35.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -370.438611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.438611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.438611 (E_RNA) where: Base-Base interactions energy: -228.807 where: short stacking energy: -104.220 Base-Backbone interact. energy: 1.211 local terms energy: -142.842714 where: bonds (distance) C4'-P energy: -33.465 bonds (distance) P-C4' energy: -38.855 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -20.818 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: 9, replica: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -259.365312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.365312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.365312 (E_RNA) where: Base-Base interactions energy: -122.338 where: short stacking energy: -63.085 Base-Backbone interact. energy: 1.898 local terms energy: -138.924997 where: bonds (distance) C4'-P energy: -38.598 bonds (distance) P-C4' energy: -47.294 flat angles C4'-P-C4' energy: -36.601 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: 3.396 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: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -203.098450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.098450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.098450 (E_RNA) where: Base-Base interactions energy: -66.352 where: short stacking energy: -52.914 Base-Backbone interact. energy: -1.541 local terms energy: -135.205675 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -38.140 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: 8.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -777.255666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.255666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.255666 (E_RNA) where: Base-Base interactions energy: -546.571 where: short stacking energy: -220.719 Base-Backbone interact. energy: -0.249 local terms energy: -230.435651 where: bonds (distance) C4'-P energy: -37.323 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -52.167 flat angles P-C4'-P energy: -38.127 tors. eta vs tors. theta energy: -58.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -754.629301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.629301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.629301 (E_RNA) where: Base-Base interactions energy: -530.381 where: short stacking energy: -212.620 Base-Backbone interact. energy: -1.090 local terms energy: -223.158460 where: bonds (distance) C4'-P energy: -46.804 bonds (distance) P-C4' energy: -46.030 flat angles C4'-P-C4' energy: -51.296 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -673.590634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.590634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.590634 (E_RNA) where: Base-Base interactions energy: -452.050 where: short stacking energy: -204.983 Base-Backbone interact. energy: -0.763 local terms energy: -220.777802 where: bonds (distance) C4'-P energy: -41.543 bonds (distance) P-C4' energy: -47.763 flat angles C4'-P-C4' energy: -49.986 flat angles P-C4'-P energy: -37.145 tors. eta vs tors. theta energy: -44.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -652.701957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.701957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.701957 (E_RNA) where: Base-Base interactions energy: -446.437 where: short stacking energy: -206.188 Base-Backbone interact. energy: -0.545 local terms energy: -205.720095 where: bonds (distance) C4'-P energy: -39.568 bonds (distance) P-C4' energy: -37.103 flat angles C4'-P-C4' energy: -38.354 flat angles P-C4'-P energy: -34.661 tors. eta vs tors. theta energy: -56.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -550.097155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.097155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.097155 (E_RNA) where: Base-Base interactions energy: -356.006 where: short stacking energy: -171.542 Base-Backbone interact. energy: -0.393 local terms energy: -193.698167 where: bonds (distance) C4'-P energy: -37.811 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -43.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -502.854800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.854800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.854800 (E_RNA) where: Base-Base interactions energy: -334.037 where: short stacking energy: -149.258 Base-Backbone interact. energy: -0.128 local terms energy: -168.690023 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -34.108 flat angles C4'-P-C4' energy: -46.274 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -26.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -458.900368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.900368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.900368 (E_RNA) where: Base-Base interactions energy: -289.456 where: short stacking energy: -134.011 Base-Backbone interact. energy: -1.672 local terms energy: -167.772112 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -38.816 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -28.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -370.065634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.065634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.065634 (E_RNA) where: Base-Base interactions energy: -228.295 where: short stacking energy: -104.293 Base-Backbone interact. energy: -0.715 local terms energy: -141.055534 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -36.411 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -8.204 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: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -282.434375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.434375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.434375 (E_RNA) where: Base-Base interactions energy: -153.144 where: short stacking energy: -87.251 Base-Backbone interact. energy: -0.459 local terms energy: -128.830906 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -37.911 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -9.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -199.250502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.250502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.250502 (E_RNA) where: Base-Base interactions energy: -65.401 where: short stacking energy: -51.348 Base-Backbone interact. energy: 4.002 local terms energy: -137.850997 where: bonds (distance) C4'-P energy: -35.104 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -41.574 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: 5.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -777.459637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.459637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.459637 (E_RNA) where: Base-Base interactions energy: -542.336 where: short stacking energy: -220.685 Base-Backbone interact. energy: 0.098 local terms energy: -235.221470 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -48.078 flat angles C4'-P-C4' energy: -54.655 flat angles P-C4'-P energy: -35.401 tors. eta vs tors. theta energy: -55.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -759.087775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.087775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.087775 (E_RNA) where: Base-Base interactions energy: -539.785 where: short stacking energy: -206.328 Base-Backbone interact. energy: -1.543 local terms energy: -217.759499 where: bonds (distance) C4'-P energy: -48.468 bonds (distance) P-C4' energy: -48.560 flat angles C4'-P-C4' energy: -48.261 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -45.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -686.665614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.665614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.665614 (E_RNA) where: Base-Base interactions energy: -478.289 where: short stacking energy: -201.086 Base-Backbone interact. energy: 0.102 local terms energy: -208.478703 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -44.223 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -34.908 tors. eta vs tors. theta energy: -53.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -606.955094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.955094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.955094 (E_RNA) where: Base-Base interactions energy: -403.255 where: short stacking energy: -167.432 Base-Backbone interact. energy: 4.626 local terms energy: -208.326183 where: bonds (distance) C4'-P energy: -44.770 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -39.689 flat angles P-C4'-P energy: -37.300 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: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -541.294544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.294544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.294544 (E_RNA) where: Base-Base interactions energy: -367.096 where: short stacking energy: -155.919 Base-Backbone interact. energy: -1.447 local terms energy: -172.751605 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -37.508 flat angles C4'-P-C4' energy: -42.019 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: -33.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -510.660255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.660255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.660255 (E_RNA) where: Base-Base interactions energy: -310.566 where: short stacking energy: -164.762 Base-Backbone interact. energy: -1.881 local terms energy: -198.213156 where: bonds (distance) C4'-P energy: -46.593 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -46.431 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -32.707 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: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -427.381068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.381068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.381068 (E_RNA) where: Base-Base interactions energy: -275.305 where: short stacking energy: -130.760 Base-Backbone interact. energy: 6.254 local terms energy: -158.329685 where: bonds (distance) C4'-P energy: -35.386 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -34.932 tors. eta vs tors. theta energy: -17.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -387.775680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.775680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.775680 (E_RNA) where: Base-Base interactions energy: -227.812 where: short stacking energy: -96.317 Base-Backbone interact. energy: -1.481 local terms energy: -158.483148 where: bonds (distance) C4'-P energy: -41.067 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -22.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -271.842559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.842559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.842559 (E_RNA) where: Base-Base interactions energy: -128.384 where: short stacking energy: -58.771 Base-Backbone interact. energy: -0.491 local terms energy: -142.967293 where: bonds (distance) C4'-P energy: -43.718 bonds (distance) P-C4' energy: -46.690 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -3.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -262.710211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.710211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.710211 (E_RNA) where: Base-Base interactions energy: -119.202 where: short stacking energy: -71.067 Base-Backbone interact. energy: 6.376 local terms energy: -149.884196 where: bonds (distance) C4'-P energy: -35.155 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -40.279 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -2.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -781.311535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.311535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.311535 (E_RNA) where: Base-Base interactions energy: -549.765 where: short stacking energy: -207.456 Base-Backbone interact. energy: -1.676 local terms energy: -229.870004 where: bonds (distance) C4'-P energy: -45.606 bonds (distance) P-C4' energy: -48.443 flat angles C4'-P-C4' energy: -46.682 flat angles P-C4'-P energy: -37.484 tors. eta vs tors. theta energy: -51.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -775.112429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.112429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.112429 (E_RNA) where: Base-Base interactions energy: -554.139 where: short stacking energy: -212.919 Base-Backbone interact. energy: -2.372 local terms energy: -218.601837 where: bonds (distance) C4'-P energy: -43.342 bonds (distance) P-C4' energy: -48.226 flat angles C4'-P-C4' energy: -47.965 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -54.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -704.485417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.485417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.485417 (E_RNA) where: Base-Base interactions energy: -482.790 where: short stacking energy: -192.197 Base-Backbone interact. energy: -0.980 local terms energy: -220.715742 where: bonds (distance) C4'-P energy: -50.828 bonds (distance) P-C4' energy: -46.986 flat angles C4'-P-C4' energy: -40.864 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -53.673 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: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -603.696589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.696589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.696589 (E_RNA) where: Base-Base interactions energy: -389.055 where: short stacking energy: -188.039 Base-Backbone interact. energy: -1.343 local terms energy: -213.297825 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -48.046 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -49.019 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: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -578.574759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.574759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.574759 (E_RNA) where: Base-Base interactions energy: -375.814 where: short stacking energy: -174.046 Base-Backbone interact. energy: -1.369 local terms energy: -201.391920 where: bonds (distance) C4'-P energy: -36.886 bonds (distance) P-C4' energy: -48.040 flat angles C4'-P-C4' energy: -47.925 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -37.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -480.911132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.911132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.911132 (E_RNA) where: Base-Base interactions energy: -309.337 where: short stacking energy: -133.172 Base-Backbone interact. energy: 0.230 local terms energy: -171.804502 where: bonds (distance) C4'-P energy: -35.312 bonds (distance) P-C4' energy: -39.417 flat angles C4'-P-C4' energy: -39.327 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -28.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -438.331382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.331382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.331382 (E_RNA) where: Base-Base interactions energy: -275.469 where: short stacking energy: -134.480 Base-Backbone interact. energy: 1.429 local terms energy: -164.291569 where: bonds (distance) C4'-P energy: -33.166 bonds (distance) P-C4' energy: -34.432 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -30.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -424.631035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.631035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.631035 (E_RNA) where: Base-Base interactions energy: -269.663 where: short stacking energy: -113.059 Base-Backbone interact. energy: -0.765 local terms energy: -154.202982 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -18.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -270.939502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.939502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.939502 (E_RNA) where: Base-Base interactions energy: -139.051 where: short stacking energy: -90.720 Base-Backbone interact. energy: 1.327 local terms energy: -133.215193 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -36.585 flat angles C4'-P-C4' energy: -41.267 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -5.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -237.249317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.249317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.249317 (E_RNA) where: Base-Base interactions energy: -116.741 where: short stacking energy: -67.791 Base-Backbone interact. energy: -0.228 local terms energy: -120.280472 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -1.494 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: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -769.645145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.645145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.645145 (E_RNA) where: Base-Base interactions energy: -541.060 where: short stacking energy: -211.678 Base-Backbone interact. energy: -0.372 local terms energy: -228.213794 where: bonds (distance) C4'-P energy: -34.184 bonds (distance) P-C4' energy: -45.582 flat angles C4'-P-C4' energy: -49.664 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -62.679 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: 2, replica: 4 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -766.876782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.876782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.876782 (E_RNA) where: Base-Base interactions energy: -550.965 where: short stacking energy: -215.078 Base-Backbone interact. energy: -0.929 local terms energy: -214.982925 where: bonds (distance) C4'-P energy: -38.445 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -43.875 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -54.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -684.717167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.717167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.717167 (E_RNA) where: Base-Base interactions energy: -472.997 where: short stacking energy: -217.009 Base-Backbone interact. energy: -1.160 local terms energy: -210.559929 where: bonds (distance) C4'-P energy: -32.183 bonds (distance) P-C4' energy: -34.574 flat angles C4'-P-C4' energy: -45.764 flat angles P-C4'-P energy: -35.722 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: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -606.310423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.310423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.310423 (E_RNA) where: Base-Base interactions energy: -412.173 where: short stacking energy: -175.353 Base-Backbone interact. energy: -0.245 local terms energy: -193.892620 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -46.317 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -38.152 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: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -606.198613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.198613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.198613 (E_RNA) where: Base-Base interactions energy: -390.560 where: short stacking energy: -179.416 Base-Backbone interact. energy: -0.203 local terms energy: -215.435408 where: bonds (distance) C4'-P energy: -38.927 bonds (distance) P-C4' energy: -50.161 flat angles C4'-P-C4' energy: -48.731 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -51.945 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: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -493.459096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.459096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.459096 (E_RNA) where: Base-Base interactions energy: -312.261 where: short stacking energy: -139.835 Base-Backbone interact. energy: -0.497 local terms energy: -180.700836 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -45.047 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -36.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -443.774497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.774497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.774497 (E_RNA) where: Base-Base interactions energy: -278.265 where: short stacking energy: -123.063 Base-Backbone interact. energy: -0.172 local terms energy: -165.338051 where: bonds (distance) C4'-P energy: -35.332 bonds (distance) P-C4' energy: -42.781 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -26.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -423.143386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.143386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.143386 (E_RNA) where: Base-Base interactions energy: -267.114 where: short stacking energy: -125.641 Base-Backbone interact. energy: 0.003 local terms energy: -156.033024 where: bonds (distance) C4'-P energy: -33.838 bonds (distance) P-C4' energy: -41.081 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -18.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -273.109284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.109284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.109284 (E_RNA) where: Base-Base interactions energy: -136.303 where: short stacking energy: -75.103 Base-Backbone interact. energy: -2.082 local terms energy: -134.723980 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -42.965 flat angles C4'-P-C4' energy: -38.617 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -1.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -217.993093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.993093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.993093 (E_RNA) where: Base-Base interactions energy: -89.534 where: short stacking energy: -53.544 Base-Backbone interact. energy: -1.217 local terms energy: -127.242630 where: bonds (distance) C4'-P energy: -40.732 bonds (distance) P-C4' energy: -40.200 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: 6.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -775.851852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.851852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.851852 (E_RNA) where: Base-Base interactions energy: -535.787 where: short stacking energy: -213.447 Base-Backbone interact. energy: -1.643 local terms energy: -238.421407 where: bonds (distance) C4'-P energy: -42.530 bonds (distance) P-C4' energy: -46.396 flat angles C4'-P-C4' energy: -52.637 flat angles P-C4'-P energy: -37.014 tors. eta vs tors. theta energy: -59.844 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: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -773.129525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.129525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.129525 (E_RNA) where: Base-Base interactions energy: -552.465 where: short stacking energy: -216.913 Base-Backbone interact. energy: -1.804 local terms energy: -218.860216 where: bonds (distance) C4'-P energy: -46.834 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -44.949 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -54.580 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: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -712.723643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.723643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.723643 (E_RNA) where: Base-Base interactions energy: -470.432 where: short stacking energy: -210.585 Base-Backbone interact. energy: 0.517 local terms energy: -242.808642 where: bonds (distance) C4'-P energy: -44.783 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -46.158 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -68.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -624.994932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.994932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.994932 (E_RNA) where: Base-Base interactions energy: -438.703 where: short stacking energy: -188.018 Base-Backbone interact. energy: 1.337 local terms energy: -187.628850 where: bonds (distance) C4'-P energy: -34.459 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -43.783 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -45.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -616.283151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.283151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.283151 (E_RNA) where: Base-Base interactions energy: -406.262 where: short stacking energy: -174.830 Base-Backbone interact. energy: 0.426 local terms energy: -210.447011 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -44.026 flat angles C4'-P-C4' energy: -41.918 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -50.833 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: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -505.494061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.494061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.494061 (E_RNA) where: Base-Base interactions energy: -322.816 where: short stacking energy: -140.398 Base-Backbone interact. energy: -0.527 local terms energy: -182.150558 where: bonds (distance) C4'-P energy: -37.491 bonds (distance) P-C4' energy: -40.272 flat angles C4'-P-C4' energy: -45.718 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -31.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -439.441377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.441377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.441377 (E_RNA) where: Base-Base interactions energy: -269.919 where: short stacking energy: -117.216 Base-Backbone interact. energy: -0.150 local terms energy: -169.372057 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -39.422 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -19.045 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: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -402.584982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.584982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.584982 (E_RNA) where: Base-Base interactions energy: -242.068 where: short stacking energy: -111.841 Base-Backbone interact. energy: -0.309 local terms energy: -160.207387 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -45.138 flat angles C4'-P-C4' energy: -35.520 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -24.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -257.417621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.417621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.417621 (E_RNA) where: Base-Base interactions energy: -127.968 where: short stacking energy: -67.449 Base-Backbone interact. energy: -1.220 local terms energy: -128.230264 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -48.674 flat angles C4'-P-C4' energy: -36.989 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: 5.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -239.002911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.002911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.002911 (E_RNA) where: Base-Base interactions energy: -99.733 where: short stacking energy: -53.105 Base-Backbone interact. energy: -1.394 local terms energy: -137.876725 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -42.648 flat angles C4'-P-C4' energy: -44.755 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: 7.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -779.089475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.089475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.089475 (E_RNA) where: Base-Base interactions energy: -551.245 where: short stacking energy: -223.051 Base-Backbone interact. energy: -1.674 local terms energy: -226.169590 where: bonds (distance) C4'-P energy: -43.183 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -46.598 flat angles P-C4'-P energy: -31.114 tors. eta vs tors. theta energy: -58.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -766.128838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.128838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.128838 (E_RNA) where: Base-Base interactions energy: -539.133 where: short stacking energy: -204.687 Base-Backbone interact. energy: -1.556 local terms energy: -225.439845 where: bonds (distance) C4'-P energy: -42.739 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -54.591 flat angles P-C4'-P energy: -31.295 tors. eta vs tors. theta energy: -51.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -713.309227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.309227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.309227 (E_RNA) where: Base-Base interactions energy: -486.687 where: short stacking energy: -189.057 Base-Backbone interact. energy: -0.629 local terms energy: -225.993006 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -43.238 flat angles C4'-P-C4' energy: -49.481 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -59.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -631.472605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.472605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.472605 (E_RNA) where: Base-Base interactions energy: -432.241 where: short stacking energy: -189.305 Base-Backbone interact. energy: -0.381 local terms energy: -198.850797 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -46.742 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -629.721797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.721797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.721797 (E_RNA) where: Base-Base interactions energy: -443.268 where: short stacking energy: -187.428 Base-Backbone interact. energy: -1.190 local terms energy: -185.263951 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -35.831 flat angles C4'-P-C4' energy: -40.004 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -41.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -479.813961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.813961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.813961 (E_RNA) where: Base-Base interactions energy: -306.213 where: short stacking energy: -132.407 Base-Backbone interact. energy: -2.884 local terms energy: -170.717623 where: bonds (distance) C4'-P energy: -41.166 bonds (distance) P-C4' energy: -39.782 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -22.605 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: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -451.602820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.602820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.602820 (E_RNA) where: Base-Base interactions energy: -287.865 where: short stacking energy: -134.648 Base-Backbone interact. energy: -1.212 local terms energy: -162.525703 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -38.951 flat angles P-C4'-P energy: -22.851 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: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -361.840659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.840659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.840659 (E_RNA) where: Base-Base interactions energy: -213.875 where: short stacking energy: -109.609 Base-Backbone interact. energy: -0.444 local terms energy: -147.521705 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -40.728 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -12.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -263.779571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.779571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.779571 (E_RNA) where: Base-Base interactions energy: -119.354 where: short stacking energy: -88.034 Base-Backbone interact. energy: 0.982 local terms energy: -145.407579 where: bonds (distance) C4'-P energy: -41.762 bonds (distance) P-C4' energy: -37.218 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -12.047 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: 91 Temperature: 1.350000 Total energy: -192.092525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.092525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.092525 (E_RNA) where: Base-Base interactions energy: -61.688 where: short stacking energy: -54.139 Base-Backbone interact. energy: 1.132 local terms energy: -131.536127 where: bonds (distance) C4'-P energy: -40.413 bonds (distance) P-C4' energy: -45.103 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: 3.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -777.573154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.573154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.573154 (E_RNA) where: Base-Base interactions energy: -537.855 where: short stacking energy: -215.518 Base-Backbone interact. energy: -1.243 local terms energy: -238.474334 where: bonds (distance) C4'-P energy: -46.083 bonds (distance) P-C4' energy: -46.296 flat angles C4'-P-C4' energy: -54.409 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -60.128 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: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -757.722574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.722574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.722574 (E_RNA) where: Base-Base interactions energy: -534.536 where: short stacking energy: -207.228 Base-Backbone interact. energy: 1.467 local terms energy: -224.653339 where: bonds (distance) C4'-P energy: -50.172 bonds (distance) P-C4' energy: -46.387 flat angles C4'-P-C4' energy: -42.260 flat angles P-C4'-P energy: -28.553 tors. eta vs tors. theta energy: -57.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -706.393497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.393497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.393497 (E_RNA) where: Base-Base interactions energy: -484.478 where: short stacking energy: -198.046 Base-Backbone interact. energy: 1.390 local terms energy: -223.305754 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -41.243 flat angles C4'-P-C4' energy: -45.187 flat angles P-C4'-P energy: -35.604 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: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -630.625410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.625410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.625410 (E_RNA) where: Base-Base interactions energy: -434.325 where: short stacking energy: -188.560 Base-Backbone interact. energy: 0.895 local terms energy: -197.195696 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -39.962 flat angles C4'-P-C4' energy: -41.594 flat angles P-C4'-P energy: -34.989 tors. eta vs tors. theta energy: -47.439 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: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -620.094246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.094246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.094246 (E_RNA) where: Base-Base interactions energy: -422.891 where: short stacking energy: -163.197 Base-Backbone interact. energy: -0.402 local terms energy: -196.801054 where: bonds (distance) C4'-P energy: -47.236 bonds (distance) P-C4' energy: -45.460 flat angles C4'-P-C4' energy: -44.184 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -38.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -440.341637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.341637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.341637 (E_RNA) where: Base-Base interactions energy: -288.002 where: short stacking energy: -123.326 Base-Backbone interact. energy: 0.088 local terms energy: -152.426774 where: bonds (distance) C4'-P energy: -32.670 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -41.863 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -21.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -430.592272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.592272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.592272 (E_RNA) where: Base-Base interactions energy: -254.382 where: short stacking energy: -118.169 Base-Backbone interact. energy: -0.949 local terms energy: -175.261561 where: bonds (distance) C4'-P energy: -42.941 bonds (distance) P-C4' energy: -49.228 flat angles C4'-P-C4' energy: -43.662 flat angles P-C4'-P energy: -16.632 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: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -383.411734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.411734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.411734 (E_RNA) where: Base-Base interactions energy: -236.900 where: short stacking energy: -120.217 Base-Backbone interact. energy: 1.342 local terms energy: -147.853548 where: bonds (distance) C4'-P energy: -35.194 bonds (distance) P-C4' energy: -40.996 flat angles C4'-P-C4' energy: -38.042 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -13.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -253.005590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.005590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.005590 (E_RNA) where: Base-Base interactions energy: -123.226 where: short stacking energy: -99.072 Base-Backbone interact. energy: -1.580 local terms energy: -128.200313 where: bonds (distance) C4'-P energy: -34.089 bonds (distance) P-C4' energy: -38.055 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -5.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -238.202812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.202812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.202812 (E_RNA) where: Base-Base interactions energy: -107.586 where: short stacking energy: -58.925 Base-Backbone interact. energy: -0.494 local terms energy: -130.122796 where: bonds (distance) C4'-P energy: -39.158 bonds (distance) P-C4' energy: -36.724 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: 1.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -785.542661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.542661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.542661 (E_RNA) where: Base-Base interactions energy: -531.895 where: short stacking energy: -224.789 Base-Backbone interact. energy: -1.996 local terms energy: -251.651591 where: bonds (distance) C4'-P energy: -47.051 bonds (distance) P-C4' energy: -51.666 flat angles C4'-P-C4' energy: -49.241 flat angles P-C4'-P energy: -37.410 tors. eta vs tors. theta energy: -66.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -762.073532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.073532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.073532 (E_RNA) where: Base-Base interactions energy: -538.517 where: short stacking energy: -198.041 Base-Backbone interact. energy: -2.541 local terms energy: -221.015942 where: bonds (distance) C4'-P energy: -46.974 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -44.799 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -55.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -698.995842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.995842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.995842 (E_RNA) where: Base-Base interactions energy: -483.687 where: short stacking energy: -217.497 Base-Backbone interact. energy: -0.793 local terms energy: -214.516192 where: bonds (distance) C4'-P energy: -37.401 bonds (distance) P-C4' energy: -43.509 flat angles C4'-P-C4' energy: -40.775 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -63.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -643.793477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.793477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.793477 (E_RNA) where: Base-Base interactions energy: -429.457 where: short stacking energy: -201.514 Base-Backbone interact. energy: -0.460 local terms energy: -213.877267 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -44.210 flat angles C4'-P-C4' energy: -50.398 flat angles P-C4'-P energy: -31.213 tors. eta vs tors. theta energy: -55.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -592.502056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.502056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.502056 (E_RNA) where: Base-Base interactions energy: -395.108 where: short stacking energy: -174.362 Base-Backbone interact. energy: -2.095 local terms energy: -195.299871 where: bonds (distance) C4'-P energy: -33.070 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -45.299 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -43.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -476.431093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.431093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.431093 (E_RNA) where: Base-Base interactions energy: -304.563 where: short stacking energy: -148.570 Base-Backbone interact. energy: 1.013 local terms energy: -172.881262 where: bonds (distance) C4'-P energy: -36.581 bonds (distance) P-C4' energy: -38.428 flat angles C4'-P-C4' energy: -44.837 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -27.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -424.965788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.965788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.965788 (E_RNA) where: Base-Base interactions energy: -269.943 where: short stacking energy: -125.194 Base-Backbone interact. energy: -0.688 local terms energy: -154.334985 where: bonds (distance) C4'-P energy: -35.384 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -411.740109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.740109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.740109 (E_RNA) where: Base-Base interactions energy: -239.614 where: short stacking energy: -122.335 Base-Backbone interact. energy: 0.542 local terms energy: -172.668369 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -44.044 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -23.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -237.662059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.662059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.662059 (E_RNA) where: Base-Base interactions energy: -106.275 where: short stacking energy: -80.112 Base-Backbone interact. energy: -0.432 local terms energy: -130.954654 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -43.547 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -6.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -237.322546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.322546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.322546 (E_RNA) where: Base-Base interactions energy: -113.386 where: short stacking energy: -74.015 Base-Backbone interact. energy: 2.531 local terms energy: -126.468302 where: bonds (distance) C4'-P energy: -36.569 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -4.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -752.939106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.939106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.939106 (E_RNA) where: Base-Base interactions energy: -526.831 where: short stacking energy: -203.797 Base-Backbone interact. energy: -0.550 local terms energy: -225.558638 where: bonds (distance) C4'-P energy: -40.163 bonds (distance) P-C4' energy: -49.349 flat angles C4'-P-C4' energy: -49.029 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -58.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -758.468137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.468137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.468137 (E_RNA) where: Base-Base interactions energy: -520.300 where: short stacking energy: -203.805 Base-Backbone interact. energy: -0.671 local terms energy: -237.497431 where: bonds (distance) C4'-P energy: -47.783 bonds (distance) P-C4' energy: -44.752 flat angles C4'-P-C4' energy: -46.448 flat angles P-C4'-P energy: -38.853 tors. eta vs tors. theta energy: -59.661 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: 3, replica: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -696.921427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.921427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.921427 (E_RNA) where: Base-Base interactions energy: -473.842 where: short stacking energy: -219.820 Base-Backbone interact. energy: -0.742 local terms energy: -222.337371 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -42.229 flat angles C4'-P-C4' energy: -53.538 flat angles P-C4'-P energy: -30.275 tors. eta vs tors. theta energy: -56.584 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: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -642.799544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.799544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.799544 (E_RNA) where: Base-Base interactions energy: -430.738 where: short stacking energy: -197.796 Base-Backbone interact. energy: -0.347 local terms energy: -211.715293 where: bonds (distance) C4'-P energy: -39.635 bonds (distance) P-C4' energy: -41.038 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -64.002 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: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -613.531489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.531489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.531489 (E_RNA) where: Base-Base interactions energy: -415.249 where: short stacking energy: -187.684 Base-Backbone interact. energy: -1.663 local terms energy: -196.618963 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -46.613 flat angles C4'-P-C4' energy: -40.193 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -42.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -538.782019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.782019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.782019 (E_RNA) where: Base-Base interactions energy: -349.862 where: short stacking energy: -149.558 Base-Backbone interact. energy: -1.475 local terms energy: -187.445304 where: bonds (distance) C4'-P energy: -35.918 bonds (distance) P-C4' energy: -38.941 flat angles C4'-P-C4' energy: -44.859 flat angles P-C4'-P energy: -38.034 tors. eta vs tors. theta energy: -29.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -439.005422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.005422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.005422 (E_RNA) where: Base-Base interactions energy: -275.426 where: short stacking energy: -134.107 Base-Backbone interact. energy: -0.653 local terms energy: -162.926850 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -40.028 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -26.415 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: 8, replica: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -423.614795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.614795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.614795 (E_RNA) where: Base-Base interactions energy: -265.545 where: short stacking energy: -128.145 Base-Backbone interact. energy: 2.245 local terms energy: -160.314796 where: bonds (distance) C4'-P energy: -43.955 bonds (distance) P-C4' energy: -35.879 flat angles C4'-P-C4' energy: -41.073 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -15.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -269.092009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.092009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.092009 (E_RNA) where: Base-Base interactions energy: -144.549 where: short stacking energy: -84.157 Base-Backbone interact. energy: 0.315 local terms energy: -124.858483 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -43.231 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -4.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -223.820383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.820383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.820383 (E_RNA) where: Base-Base interactions energy: -99.649 where: short stacking energy: -65.487 Base-Backbone interact. energy: -0.655 local terms energy: -123.516682 where: bonds (distance) C4'-P energy: -37.481 bonds (distance) P-C4' energy: -41.045 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: 7.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -776.217230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.217230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.217230 (E_RNA) where: Base-Base interactions energy: -547.849 where: short stacking energy: -228.471 Base-Backbone interact. energy: -1.327 local terms energy: -227.040639 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -51.113 flat angles C4'-P-C4' energy: -48.593 flat angles P-C4'-P energy: -24.283 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: 2, replica: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -752.722632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.722632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.722632 (E_RNA) where: Base-Base interactions energy: -520.211 where: short stacking energy: -223.650 Base-Backbone interact. energy: 0.616 local terms energy: -233.127528 where: bonds (distance) C4'-P energy: -42.488 bonds (distance) P-C4' energy: -43.800 flat angles C4'-P-C4' energy: -47.729 flat angles P-C4'-P energy: -36.379 tors. eta vs tors. theta energy: -62.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -705.273838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.273838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.273838 (E_RNA) where: Base-Base interactions energy: -478.532 where: short stacking energy: -213.701 Base-Backbone interact. energy: -0.175 local terms energy: -226.566564 where: bonds (distance) C4'-P energy: -35.776 bonds (distance) P-C4' energy: -50.838 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -64.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -645.512865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.512865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.512865 (E_RNA) where: Base-Base interactions energy: -430.300 where: short stacking energy: -197.879 Base-Backbone interact. energy: -0.291 local terms energy: -214.921894 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -51.815 flat angles C4'-P-C4' energy: -45.571 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -59.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -619.465810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.465810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.465810 (E_RNA) where: Base-Base interactions energy: -430.707 where: short stacking energy: -164.482 Base-Backbone interact. energy: -1.872 local terms energy: -186.885939 where: bonds (distance) C4'-P energy: -44.754 bonds (distance) P-C4' energy: -40.807 flat angles C4'-P-C4' energy: -46.403 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -31.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -563.255589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.255589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.255589 (E_RNA) where: Base-Base interactions energy: -379.064 where: short stacking energy: -157.287 Base-Backbone interact. energy: -0.603 local terms energy: -183.588344 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -43.729 flat angles C4'-P-C4' energy: -46.244 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -34.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -532.042541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.042541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.042541 (E_RNA) where: Base-Base interactions energy: -334.926 where: short stacking energy: -144.744 Base-Backbone interact. energy: -2.087 local terms energy: -195.029621 where: bonds (distance) C4'-P energy: -40.892 bonds (distance) P-C4' energy: -47.153 flat angles C4'-P-C4' energy: -43.412 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -35.648 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: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -412.528428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.528428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.528428 (E_RNA) where: Base-Base interactions energy: -263.145 where: short stacking energy: -111.418 Base-Backbone interact. energy: 0.007 local terms energy: -149.389958 where: bonds (distance) C4'-P energy: -35.206 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -21.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -260.097634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.097634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.097634 (E_RNA) where: Base-Base interactions energy: -135.236 where: short stacking energy: -80.805 Base-Backbone interact. energy: -0.927 local terms energy: -123.934259 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -38.510 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -16.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -189.628686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.628686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.628686 (E_RNA) where: Base-Base interactions energy: -79.131 where: short stacking energy: -56.500 Base-Backbone interact. energy: 0.953 local terms energy: -111.451136 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: 8.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -766.428742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.428742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.428742 (E_RNA) where: Base-Base interactions energy: -521.331 where: short stacking energy: -224.569 Base-Backbone interact. energy: 0.841 local terms energy: -245.938183 where: bonds (distance) C4'-P energy: -48.447 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -43.454 flat angles P-C4'-P energy: -41.956 tors. eta vs tors. theta energy: -66.225 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: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -738.965645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.965645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.965645 (E_RNA) where: Base-Base interactions energy: -526.673 where: short stacking energy: -217.584 Base-Backbone interact. energy: 0.168 local terms energy: -212.460725 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -37.882 flat angles C4'-P-C4' energy: -42.819 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -58.127 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: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -698.178373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.178373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.178373 (E_RNA) where: Base-Base interactions energy: -469.796 where: short stacking energy: -207.861 Base-Backbone interact. energy: 0.110 local terms energy: -228.491816 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -49.638 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -63.995 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: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -646.415331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.415331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.415331 (E_RNA) where: Base-Base interactions energy: -433.738 where: short stacking energy: -194.016 Base-Backbone interact. energy: -1.532 local terms energy: -211.145571 where: bonds (distance) C4'-P energy: -40.851 bonds (distance) P-C4' energy: -41.164 flat angles C4'-P-C4' energy: -45.421 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -52.678 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: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -611.087152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.087152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.087152 (E_RNA) where: Base-Base interactions energy: -410.248 where: short stacking energy: -176.695 Base-Backbone interact. energy: -0.495 local terms energy: -200.344387 where: bonds (distance) C4'-P energy: -41.583 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -48.058 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -39.639 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: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -607.875470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.875470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.875470 (E_RNA) where: Base-Base interactions energy: -413.548 where: short stacking energy: -176.512 Base-Backbone interact. energy: -1.189 local terms energy: -193.138482 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -43.729 flat angles C4'-P-C4' energy: -40.407 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -36.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -523.526063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.526063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.526063 (E_RNA) where: Base-Base interactions energy: -345.408 where: short stacking energy: -147.542 Base-Backbone interact. energy: 0.474 local terms energy: -178.592033 where: bonds (distance) C4'-P energy: -40.515 bonds (distance) P-C4' energy: -35.011 flat angles C4'-P-C4' energy: -40.231 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -33.170 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: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -439.722005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.722005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.722005 (E_RNA) where: Base-Base interactions energy: -269.158 where: short stacking energy: -122.430 Base-Backbone interact. energy: 1.771 local terms energy: -172.335265 where: bonds (distance) C4'-P energy: -44.906 bonds (distance) P-C4' energy: -35.676 flat angles C4'-P-C4' energy: -39.736 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -30.991 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: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -307.914108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.914108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.914108 (E_RNA) where: Base-Base interactions energy: -160.887 where: short stacking energy: -80.389 Base-Backbone interact. energy: -0.580 local terms energy: -146.447319 where: bonds (distance) C4'-P energy: -46.506 bonds (distance) P-C4' energy: -42.465 flat angles C4'-P-C4' energy: -41.528 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: 0.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -199.527319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.527319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.527319 (E_RNA) where: Base-Base interactions energy: -73.088 where: short stacking energy: -71.387 Base-Backbone interact. energy: -1.852 local terms energy: -124.586471 where: bonds (distance) C4'-P energy: -34.805 bonds (distance) P-C4' energy: -39.883 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -0.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -792.768391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.768391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.768391 (E_RNA) where: Base-Base interactions energy: -545.308 where: short stacking energy: -219.765 Base-Backbone interact. energy: -1.363 local terms energy: -246.097313 where: bonds (distance) C4'-P energy: -48.496 bonds (distance) P-C4' energy: -48.496 flat angles C4'-P-C4' energy: -46.735 flat angles P-C4'-P energy: -36.713 tors. eta vs tors. theta energy: -65.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -755.027719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.027719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.027719 (E_RNA) where: Base-Base interactions energy: -529.834 where: short stacking energy: -211.434 Base-Backbone interact. energy: -0.804 local terms energy: -224.389746 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -39.681 flat angles C4'-P-C4' energy: -49.665 flat angles P-C4'-P energy: -33.259 tors. eta vs tors. theta energy: -57.914 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: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -708.781335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.781335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.781335 (E_RNA) where: Base-Base interactions energy: -473.695 where: short stacking energy: -200.218 Base-Backbone interact. energy: -0.481 local terms energy: -234.604972 where: bonds (distance) C4'-P energy: -46.367 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -40.657 flat angles P-C4'-P energy: -36.746 tors. eta vs tors. theta energy: -65.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -627.942628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.942628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.942628 (E_RNA) where: Base-Base interactions energy: -433.282 where: short stacking energy: -193.827 Base-Backbone interact. energy: 1.904 local terms energy: -196.564142 where: bonds (distance) C4'-P energy: -39.046 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -27.296 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: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -647.161062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.161062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.161062 (E_RNA) where: Base-Base interactions energy: -432.970 where: short stacking energy: -198.390 Base-Backbone interact. energy: -0.848 local terms energy: -213.342350 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -52.454 flat angles C4'-P-C4' energy: -47.969 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -52.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -558.765936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.765936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.765936 (E_RNA) where: Base-Base interactions energy: -389.418 where: short stacking energy: -169.966 Base-Backbone interact. energy: -0.785 local terms energy: -168.562704 where: bonds (distance) C4'-P energy: -36.878 bonds (distance) P-C4' energy: -37.608 flat angles C4'-P-C4' energy: -42.769 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -27.869 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: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -523.718311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.718311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.718311 (E_RNA) where: Base-Base interactions energy: -328.450 where: short stacking energy: -160.551 Base-Backbone interact. energy: -0.664 local terms energy: -194.604229 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -44.707 flat angles C4'-P-C4' energy: -48.253 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: -29.682 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: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -436.253410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.253410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.253410 (E_RNA) where: Base-Base interactions energy: -271.665 where: short stacking energy: -123.417 Base-Backbone interact. energy: -0.642 local terms energy: -163.946620 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -48.923 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -17.262 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: 97 Temperature: 1.300000 Total energy: -345.315878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.315878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.315878 (E_RNA) where: Base-Base interactions energy: -185.260 where: short stacking energy: -91.978 Base-Backbone interact. energy: -1.408 local terms energy: -158.647750 where: bonds (distance) C4'-P energy: -39.460 bonds (distance) P-C4' energy: -39.916 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -18.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -220.620208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.620208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.620208 (E_RNA) where: Base-Base interactions energy: -87.141 where: short stacking energy: -74.368 Base-Backbone interact. energy: -0.394 local terms energy: -133.084874 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -37.754 flat angles C4'-P-C4' energy: -38.157 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -3.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -792.932331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.932331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.932331 (E_RNA) where: Base-Base interactions energy: -572.001 where: short stacking energy: -225.928 Base-Backbone interact. energy: -1.609 local terms energy: -219.322368 where: bonds (distance) C4'-P energy: -39.755 bonds (distance) P-C4' energy: -42.218 flat angles C4'-P-C4' energy: -49.124 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -61.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -762.443661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.443661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.443661 (E_RNA) where: Base-Base interactions energy: -524.197 where: short stacking energy: -210.887 Base-Backbone interact. energy: -0.283 local terms energy: -237.964381 where: bonds (distance) C4'-P energy: -44.840 bonds (distance) P-C4' energy: -50.145 flat angles C4'-P-C4' energy: -50.687 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -60.619 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: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -697.390437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.390437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.390437 (E_RNA) where: Base-Base interactions energy: -469.477 where: short stacking energy: -195.949 Base-Backbone interact. energy: -1.074 local terms energy: -226.839722 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -47.702 flat angles C4'-P-C4' energy: -53.400 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: -52.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -640.231437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.231437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.231437 (E_RNA) where: Base-Base interactions energy: -417.946 where: short stacking energy: -187.380 Base-Backbone interact. energy: -0.563 local terms energy: -221.722440 where: bonds (distance) C4'-P energy: -45.207 bonds (distance) P-C4' energy: -48.501 flat angles C4'-P-C4' energy: -47.942 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -50.934 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: 98 Temperature: 1.100000 Total energy: -650.643332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.643332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.643332 (E_RNA) where: Base-Base interactions energy: -433.539 where: short stacking energy: -193.014 Base-Backbone interact. energy: -0.356 local terms energy: -216.748468 where: bonds (distance) C4'-P energy: -39.006 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -50.886 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -61.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -593.035364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.035364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.035364 (E_RNA) where: Base-Base interactions energy: -395.944 where: short stacking energy: -181.404 Base-Backbone interact. energy: -0.501 local terms energy: -196.590539 where: bonds (distance) C4'-P energy: -36.707 bonds (distance) P-C4' energy: -45.743 flat angles C4'-P-C4' energy: -43.214 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -531.302139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.302139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.302139 (E_RNA) where: Base-Base interactions energy: -369.019 where: short stacking energy: -165.002 Base-Backbone interact. energy: -0.609 local terms energy: -161.673938 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -35.379 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -37.810 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: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -378.335209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.335209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.335209 (E_RNA) where: Base-Base interactions energy: -218.843 where: short stacking energy: -98.225 Base-Backbone interact. energy: -0.898 local terms energy: -158.593877 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -44.984 flat angles C4'-P-C4' energy: -40.999 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -12.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -346.043187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.043187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.043187 (E_RNA) where: Base-Base interactions energy: -198.261 where: short stacking energy: -106.100 Base-Backbone interact. energy: -0.370 local terms energy: -147.412473 where: bonds (distance) C4'-P energy: -36.903 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -11.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -209.141356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.141356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.141356 (E_RNA) where: Base-Base interactions energy: -61.611 where: short stacking energy: -58.495 Base-Backbone interact. energy: 1.460 local terms energy: -148.989912 where: bonds (distance) C4'-P energy: -45.238 bonds (distance) P-C4' energy: -42.765 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -32.924 tors. eta vs tors. theta energy: 5.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -791.983113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.983113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.983113 (E_RNA) where: Base-Base interactions energy: -569.351 where: short stacking energy: -217.267 Base-Backbone interact. energy: -0.427 local terms energy: -222.205848 where: bonds (distance) C4'-P energy: -40.282 bonds (distance) P-C4' energy: -53.273 flat angles C4'-P-C4' energy: -42.654 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -57.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -751.282656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.282656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.282656 (E_RNA) where: Base-Base interactions energy: -515.627 where: short stacking energy: -221.569 Base-Backbone interact. energy: -1.851 local terms energy: -233.803783 where: bonds (distance) C4'-P energy: -43.210 bonds (distance) P-C4' energy: -38.264 flat angles C4'-P-C4' energy: -51.894 flat angles P-C4'-P energy: -36.683 tors. eta vs tors. theta energy: -63.752 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: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -703.507532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.507532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.507532 (E_RNA) where: Base-Base interactions energy: -490.138 where: short stacking energy: -203.389 Base-Backbone interact. energy: -0.615 local terms energy: -212.754755 where: bonds (distance) C4'-P energy: -41.200 bonds (distance) P-C4' energy: -38.067 flat angles C4'-P-C4' energy: -42.536 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -64.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -628.412842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.412842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.412842 (E_RNA) where: Base-Base interactions energy: -422.419 where: short stacking energy: -184.097 Base-Backbone interact. energy: -0.270 local terms energy: -205.723761 where: bonds (distance) C4'-P energy: -34.448 bonds (distance) P-C4' energy: -40.218 flat angles C4'-P-C4' energy: -49.791 flat angles P-C4'-P energy: -29.110 tors. eta vs tors. theta energy: -52.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -646.762339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.762339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.762339 (E_RNA) where: Base-Base interactions energy: -432.014 where: short stacking energy: -195.714 Base-Backbone interact. energy: 0.044 local terms energy: -214.792413 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -38.524 flat angles C4'-P-C4' energy: -47.987 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -55.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -568.030761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.030761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.030761 (E_RNA) where: Base-Base interactions energy: -397.688 where: short stacking energy: -173.718 Base-Backbone interact. energy: 0.008 local terms energy: -170.350155 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -47.019 flat angles C4'-P-C4' energy: -40.188 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -37.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -543.697039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.697039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.697039 (E_RNA) where: Base-Base interactions energy: -344.447 where: short stacking energy: -165.819 Base-Backbone interact. energy: -0.812 local terms energy: -198.438544 where: bonds (distance) C4'-P energy: -48.489 bonds (distance) P-C4' energy: -40.396 flat angles C4'-P-C4' energy: -41.912 flat angles P-C4'-P energy: -30.032 tors. eta vs tors. theta energy: -37.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -350.076981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.076981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.076981 (E_RNA) where: Base-Base interactions energy: -189.874 where: short stacking energy: -80.854 Base-Backbone interact. energy: -0.870 local terms energy: -159.333183 where: bonds (distance) C4'-P energy: -35.454 bonds (distance) P-C4' energy: -50.634 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -31.972 tors. eta vs tors. theta energy: -3.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -399.636035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.636035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.636035 (E_RNA) where: Base-Base interactions energy: -260.975 where: short stacking energy: -101.738 Base-Backbone interact. energy: -0.956 local terms energy: -137.705364 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -36.141 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -12.211 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: 99 Temperature: 1.350000 Total energy: -202.359795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.359795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.359795 (E_RNA) where: Base-Base interactions energy: -63.742 where: short stacking energy: -49.606 Base-Backbone interact. energy: -0.729 local terms energy: -137.888145 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: 0.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -782.546294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.546294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.546294 (E_RNA) where: Base-Base interactions energy: -549.300 where: short stacking energy: -233.906 Base-Backbone interact. energy: -1.714 local terms energy: -231.531451 where: bonds (distance) C4'-P energy: -46.011 bonds (distance) P-C4' energy: -43.994 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -63.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -772.256758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.256758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.256758 (E_RNA) where: Base-Base interactions energy: -528.962 where: short stacking energy: -214.393 Base-Backbone interact. energy: -0.853 local terms energy: -242.441799 where: bonds (distance) C4'-P energy: -51.606 bonds (distance) P-C4' energy: -47.276 flat angles C4'-P-C4' energy: -50.091 flat angles P-C4'-P energy: -37.383 tors. eta vs tors. theta energy: -56.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -702.631937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.631937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.631937 (E_RNA) where: Base-Base interactions energy: -475.495 where: short stacking energy: -196.095 Base-Backbone interact. energy: -0.654 local terms energy: -226.482663 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -46.819 flat angles C4'-P-C4' energy: -53.279 flat angles P-C4'-P energy: -36.930 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: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -639.576018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.576018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.576018 (E_RNA) where: Base-Base interactions energy: -423.025 where: short stacking energy: -187.357 Base-Backbone interact. energy: -0.063 local terms energy: -216.488485 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -48.128 flat angles C4'-P-C4' energy: -38.703 flat angles P-C4'-P energy: -38.045 tors. eta vs tors. theta energy: -54.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -612.419206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.419206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.419206 (E_RNA) where: Base-Base interactions energy: -425.174 where: short stacking energy: -188.411 Base-Backbone interact. energy: -0.783 local terms energy: -186.461414 where: bonds (distance) C4'-P energy: -33.451 bonds (distance) P-C4' energy: -38.532 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -36.068 tors. eta vs tors. theta energy: -44.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -571.493340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.493340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.493340 (E_RNA) where: Base-Base interactions energy: -406.542 where: short stacking energy: -180.278 Base-Backbone interact. energy: 0.140 local terms energy: -165.091449 where: bonds (distance) C4'-P energy: -38.802 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -43.442 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -39.509 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: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -554.116789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.116789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.116789 (E_RNA) where: Base-Base interactions energy: -357.614 where: short stacking energy: -151.558 Base-Backbone interact. energy: 0.874 local terms energy: -197.376576 where: bonds (distance) C4'-P energy: -33.184 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -46.911 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -47.931 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: 100 Temperature: 1.250000 Total energy: -359.650177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.650177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.650177 (E_RNA) where: Base-Base interactions energy: -203.827 where: short stacking energy: -85.975 Base-Backbone interact. energy: 0.912 local terms energy: -156.734758 where: bonds (distance) C4'-P energy: -42.309 bonds (distance) P-C4' energy: -47.066 flat angles C4'-P-C4' energy: -35.733 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -9.140 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: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -384.189970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.189970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.189970 (E_RNA) where: Base-Base interactions energy: -248.487 where: short stacking energy: -111.575 Base-Backbone interact. energy: -0.409 local terms energy: -135.293952 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -14.581 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: 100 Temperature: 1.350000 Total energy: -196.824925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.824925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.824925 (E_RNA) where: Base-Base interactions energy: -73.367 where: short stacking energy: -49.359 Base-Backbone interact. energy: 0.358 local terms energy: -123.815465 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -46.288 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: 9.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -769.382099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.382099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.382099 (E_RNA) where: Base-Base interactions energy: -527.985 where: short stacking energy: -220.769 Base-Backbone interact. energy: -0.968 local terms energy: -240.429111 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -46.710 flat angles C4'-P-C4' energy: -51.386 flat angles P-C4'-P energy: -35.705 tors. eta vs tors. theta energy: -64.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -754.935601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.935601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.935601 (E_RNA) where: Base-Base interactions energy: -547.553 where: short stacking energy: -216.755 Base-Backbone interact. energy: 0.521 local terms energy: -207.903263 where: bonds (distance) C4'-P energy: -36.062 bonds (distance) P-C4' energy: -44.889 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -58.185 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: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -701.255637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.255637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.255637 (E_RNA) where: Base-Base interactions energy: -475.221 where: short stacking energy: -196.019 Base-Backbone interact. energy: -0.884 local terms energy: -225.150918 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -44.110 flat angles P-C4'-P energy: -33.266 tors. eta vs tors. theta energy: -59.851 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: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -638.872776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.872776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.872776 (E_RNA) where: Base-Base interactions energy: -436.024 where: short stacking energy: -196.731 Base-Backbone interact. energy: -1.737 local terms energy: -201.112285 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -44.828 flat angles C4'-P-C4' energy: -46.078 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -46.916 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: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -624.037862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.037862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.037862 (E_RNA) where: Base-Base interactions energy: -410.598 where: short stacking energy: -189.780 Base-Backbone interact. energy: -0.152 local terms energy: -213.287923 where: bonds (distance) C4'-P energy: -36.119 bonds (distance) P-C4' energy: -49.100 flat angles C4'-P-C4' energy: -48.390 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -53.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -557.804207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.804207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.804207 (E_RNA) where: Base-Base interactions energy: -369.490 where: short stacking energy: -148.194 Base-Backbone interact. energy: -1.501 local terms energy: -186.813280 where: bonds (distance) C4'-P energy: -42.095 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -45.908 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -578.935612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.935612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.935612 (E_RNA) where: Base-Base interactions energy: -380.575 where: short stacking energy: -166.573 Base-Backbone interact. energy: -0.920 local terms energy: -197.439662 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -36.281 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -34.958 tors. eta vs tors. theta energy: -43.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -378.452319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.452319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.452319 (E_RNA) where: Base-Base interactions energy: -226.230 where: short stacking energy: -108.277 Base-Backbone interact. energy: 3.086 local terms energy: -155.308344 where: bonds (distance) C4'-P energy: -43.261 bonds (distance) P-C4' energy: -41.713 flat angles C4'-P-C4' energy: -40.099 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -9.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -398.760604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.760604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.760604 (E_RNA) where: Base-Base interactions energy: -254.997 where: short stacking energy: -106.789 Base-Backbone interact. energy: -2.892 local terms energy: -140.871732 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -36.240 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -11.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -217.646924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.646924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.646924 (E_RNA) where: Base-Base interactions energy: -87.133 where: short stacking energy: -74.894 Base-Backbone interact. energy: -2.257 local terms energy: -128.257701 where: bonds (distance) C4'-P energy: -38.288 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -24.491 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: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -764.545162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.545162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.545162 (E_RNA) where: Base-Base interactions energy: -518.630 where: short stacking energy: -221.690 Base-Backbone interact. energy: -1.176 local terms energy: -244.738834 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -46.931 flat angles P-C4'-P energy: -38.228 tors. eta vs tors. theta energy: -70.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -732.440670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.440670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.440670 (E_RNA) where: Base-Base interactions energy: -517.735 where: short stacking energy: -200.102 Base-Backbone interact. energy: 0.108 local terms energy: -214.813990 where: bonds (distance) C4'-P energy: -51.779 bonds (distance) P-C4' energy: -43.016 flat angles C4'-P-C4' energy: -47.893 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -718.036123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.036123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.036123 (E_RNA) where: Base-Base interactions energy: -502.800 where: short stacking energy: -214.254 Base-Backbone interact. energy: -0.750 local terms energy: -214.485999 where: bonds (distance) C4'-P energy: -39.860 bonds (distance) P-C4' energy: -41.166 flat angles C4'-P-C4' energy: -42.747 flat angles P-C4'-P energy: -31.543 tors. eta vs tors. theta energy: -59.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -634.557936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.557936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.557936 (E_RNA) where: Base-Base interactions energy: -408.051 where: short stacking energy: -182.025 Base-Backbone interact. energy: -0.898 local terms energy: -225.609536 where: bonds (distance) C4'-P energy: -47.109 bonds (distance) P-C4' energy: -42.313 flat angles C4'-P-C4' energy: -52.516 flat angles P-C4'-P energy: -32.445 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -646.577217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.577217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.577217 (E_RNA) where: Base-Base interactions energy: -423.928 where: short stacking energy: -188.259 Base-Backbone interact. energy: -0.773 local terms energy: -221.876210 where: bonds (distance) C4'-P energy: -49.265 bonds (distance) P-C4' energy: -47.500 flat angles C4'-P-C4' energy: -46.777 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -560.391225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.391225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.391225 (E_RNA) where: Base-Base interactions energy: -390.875 where: short stacking energy: -158.139 Base-Backbone interact. energy: -1.485 local terms energy: -168.030843 where: bonds (distance) C4'-P energy: -32.018 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -47.536 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -33.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -592.948876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.948876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.948876 (E_RNA) where: Base-Base interactions energy: -386.670 where: short stacking energy: -173.667 Base-Backbone interact. energy: -2.295 local terms energy: -203.983418 where: bonds (distance) C4'-P energy: -36.964 bonds (distance) P-C4' energy: -47.927 flat angles C4'-P-C4' energy: -42.512 flat angles P-C4'-P energy: -29.162 tors. eta vs tors. theta energy: -47.418 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: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -374.522453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.522453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.522453 (E_RNA) where: Base-Base interactions energy: -217.780 where: short stacking energy: -100.687 Base-Backbone interact. energy: 4.446 local terms energy: -161.188897 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -37.679 flat angles C4'-P-C4' energy: -46.613 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -13.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -216.403049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.403049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.403049 (E_RNA) where: Base-Base interactions energy: -78.907 where: short stacking energy: -40.947 Base-Backbone interact. energy: -1.948 local terms energy: -135.548632 where: bonds (distance) C4'-P energy: -37.455 bonds (distance) P-C4' energy: -41.798 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: 2.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -271.907601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.907601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.907601 (E_RNA) where: Base-Base interactions energy: -139.561 where: short stacking energy: -93.192 Base-Backbone interact. energy: 2.992 local terms energy: -135.338389 where: bonds (distance) C4'-P energy: -33.458 bonds (distance) P-C4' energy: -42.285 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -8.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -779.731253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.731253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.731253 (E_RNA) where: Base-Base interactions energy: -526.235 where: short stacking energy: -232.311 Base-Backbone interact. energy: -1.816 local terms energy: -251.680953 where: bonds (distance) C4'-P energy: -51.494 bonds (distance) P-C4' energy: -47.345 flat angles C4'-P-C4' energy: -51.770 flat angles P-C4'-P energy: -37.915 tors. eta vs tors. theta energy: -63.157 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: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -732.157623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.157623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.157623 (E_RNA) where: Base-Base interactions energy: -498.604 where: short stacking energy: -221.014 Base-Backbone interact. energy: -1.372 local terms energy: -232.181583 where: bonds (distance) C4'-P energy: -43.674 bonds (distance) P-C4' energy: -49.691 flat angles C4'-P-C4' energy: -44.712 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -60.941 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: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -723.195686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.195686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.195686 (E_RNA) where: Base-Base interactions energy: -509.058 where: short stacking energy: -198.703 Base-Backbone interact. energy: 1.318 local terms energy: -215.455222 where: bonds (distance) C4'-P energy: -43.476 bonds (distance) P-C4' energy: -39.947 flat angles C4'-P-C4' energy: -50.760 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -55.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -635.277505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.277505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.277505 (E_RNA) where: Base-Base interactions energy: -416.301 where: short stacking energy: -195.936 Base-Backbone interact. energy: -1.658 local terms energy: -217.318192 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -42.972 flat angles P-C4'-P energy: -34.292 tors. eta vs tors. theta energy: -53.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -581.428505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.428505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.428505 (E_RNA) where: Base-Base interactions energy: -376.886 where: short stacking energy: -172.301 Base-Backbone interact. energy: -1.940 local terms energy: -202.602832 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -48.781 flat angles C4'-P-C4' energy: -39.242 flat angles P-C4'-P energy: -36.941 tors. eta vs tors. theta energy: -46.040 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: 6, replica: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -591.919137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.919137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.919137 (E_RNA) where: Base-Base interactions energy: -390.098 where: short stacking energy: -165.971 Base-Backbone interact. energy: -1.088 local terms energy: -200.732895 where: bonds (distance) C4'-P energy: -46.973 bonds (distance) P-C4' energy: -39.978 flat angles C4'-P-C4' energy: -41.534 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -47.375 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: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -532.194477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.194477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.194477 (E_RNA) where: Base-Base interactions energy: -345.318 where: short stacking energy: -136.564 Base-Backbone interact. energy: 0.923 local terms energy: -187.799489 where: bonds (distance) C4'-P energy: -44.513 bonds (distance) P-C4' energy: -42.725 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -30.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -324.435766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.435766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.435766 (E_RNA) where: Base-Base interactions energy: -178.174 where: short stacking energy: -93.310 Base-Backbone interact. energy: -1.585 local terms energy: -144.677069 where: bonds (distance) C4'-P energy: -37.183 bonds (distance) P-C4' energy: -43.610 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -7.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -249.372696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.372696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.372696 (E_RNA) where: Base-Base interactions energy: -128.780 where: short stacking energy: -80.721 Base-Backbone interact. energy: 3.636 local terms energy: -124.228963 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -48.957 flat angles C4'-P-C4' energy: -39.274 flat angles P-C4'-P energy: -16.001 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: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -282.620641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.620641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.620641 (E_RNA) where: Base-Base interactions energy: -141.253 where: short stacking energy: -95.089 Base-Backbone interact. energy: -0.422 local terms energy: -140.945609 where: bonds (distance) C4'-P energy: -32.631 bonds (distance) P-C4' energy: -38.509 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -10.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -731.291833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.291833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.291833 (E_RNA) where: Base-Base interactions energy: -498.412 where: short stacking energy: -211.732 Base-Backbone interact. energy: 1.423 local terms energy: -234.302299 where: bonds (distance) C4'-P energy: -46.127 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -47.533 flat angles P-C4'-P energy: -37.079 tors. eta vs tors. theta energy: -59.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -734.128462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.128462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.128462 (E_RNA) where: Base-Base interactions energy: -502.140 where: short stacking energy: -212.893 Base-Backbone interact. energy: -1.244 local terms energy: -230.744584 where: bonds (distance) C4'-P energy: -43.382 bonds (distance) P-C4' energy: -48.642 flat angles C4'-P-C4' energy: -42.298 flat angles P-C4'-P energy: -37.258 tors. eta vs tors. theta energy: -59.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -702.416595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.416595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.416595 (E_RNA) where: Base-Base interactions energy: -485.378 where: short stacking energy: -193.245 Base-Backbone interact. energy: -1.419 local terms energy: -215.619641 where: bonds (distance) C4'-P energy: -47.185 bonds (distance) P-C4' energy: -37.510 flat angles C4'-P-C4' energy: -46.877 flat angles P-C4'-P energy: -32.818 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -666.716697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.716697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.716697 (E_RNA) where: Base-Base interactions energy: -446.583 where: short stacking energy: -183.856 Base-Backbone interact. energy: -0.111 local terms energy: -220.023050 where: bonds (distance) C4'-P energy: -40.801 bonds (distance) P-C4' energy: -43.258 flat angles C4'-P-C4' energy: -50.912 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -55.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -618.046281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.046281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.046281 (E_RNA) where: Base-Base interactions energy: -426.319 where: short stacking energy: -176.322 Base-Backbone interact. energy: -0.233 local terms energy: -191.493902 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -38.699 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -45.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -529.466190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.466190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.466190 (E_RNA) where: Base-Base interactions energy: -341.590 where: short stacking energy: -163.122 Base-Backbone interact. energy: -0.826 local terms energy: -187.050822 where: bonds (distance) C4'-P energy: -36.530 bonds (distance) P-C4' energy: -42.472 flat angles C4'-P-C4' energy: -44.051 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -43.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -553.760166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.760166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.760166 (E_RNA) where: Base-Base interactions energy: -380.970 where: short stacking energy: -150.157 Base-Backbone interact. energy: -0.701 local terms energy: -172.088777 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -40.244 flat angles C4'-P-C4' energy: -45.461 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -29.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -282.847738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.847738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.847738 (E_RNA) where: Base-Base interactions energy: -143.770 where: short stacking energy: -80.655 Base-Backbone interact. energy: -1.922 local terms energy: -137.156541 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -46.133 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -12.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -305.427437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.427437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.427437 (E_RNA) where: Base-Base interactions energy: -189.020 where: short stacking energy: -90.402 Base-Backbone interact. energy: -0.384 local terms energy: -116.023424 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -38.655 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -6.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -249.188557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.188557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.188557 (E_RNA) where: Base-Base interactions energy: -126.525 where: short stacking energy: -77.114 Base-Backbone interact. energy: 0.598 local terms energy: -123.261504 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -35.088 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: 0.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -736.982818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.982818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.982818 (E_RNA) where: Base-Base interactions energy: -500.838 where: short stacking energy: -216.179 Base-Backbone interact. energy: -1.914 local terms energy: -234.231262 where: bonds (distance) C4'-P energy: -47.881 bonds (distance) P-C4' energy: -45.528 flat angles C4'-P-C4' energy: -47.238 flat angles P-C4'-P energy: -36.899 tors. eta vs tors. theta energy: -56.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -752.727203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.727203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.727203 (E_RNA) where: Base-Base interactions energy: -533.813 where: short stacking energy: -222.101 Base-Backbone interact. energy: -0.009 local terms energy: -218.904938 where: bonds (distance) C4'-P energy: -36.128 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -46.070 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -63.402 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: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -695.812265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.812265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.812265 (E_RNA) where: Base-Base interactions energy: -493.653 where: short stacking energy: -194.527 Base-Backbone interact. energy: 1.534 local terms energy: -203.692715 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -48.856 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -646.506172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.506172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.506172 (E_RNA) where: Base-Base interactions energy: -441.398 where: short stacking energy: -192.654 Base-Backbone interact. energy: -0.272 local terms energy: -204.836019 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -36.646 flat angles C4'-P-C4' energy: -42.164 flat angles P-C4'-P energy: -35.011 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -632.367810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.367810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.367810 (E_RNA) where: Base-Base interactions energy: -421.556 where: short stacking energy: -188.485 Base-Backbone interact. energy: -0.410 local terms energy: -210.401913 where: bonds (distance) C4'-P energy: -47.766 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -45.646 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: -52.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -588.811085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.811085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.811085 (E_RNA) where: Base-Base interactions energy: -391.858 where: short stacking energy: -169.119 Base-Backbone interact. energy: -0.788 local terms energy: -196.165456 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -46.320 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -46.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -490.797730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.797730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.797730 (E_RNA) where: Base-Base interactions energy: -323.345 where: short stacking energy: -129.917 Base-Backbone interact. energy: -0.968 local terms energy: -166.484664 where: bonds (distance) C4'-P energy: -36.284 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -45.047 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -21.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -305.057032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.057032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.057032 (E_RNA) where: Base-Base interactions energy: -165.638 where: short stacking energy: -89.557 Base-Backbone interact. energy: -0.688 local terms energy: -138.731652 where: bonds (distance) C4'-P energy: -36.423 bonds (distance) P-C4' energy: -37.363 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -26.384 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: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -272.640886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.640886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.640886 (E_RNA) where: Base-Base interactions energy: -117.400 where: short stacking energy: -79.971 Base-Backbone interact. energy: 2.544 local terms energy: -157.784920 where: bonds (distance) C4'-P energy: -40.646 bonds (distance) P-C4' energy: -41.368 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -12.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -206.287847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.287847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.287847 (E_RNA) where: Base-Base interactions energy: -86.151 where: short stacking energy: -51.395 Base-Backbone interact. energy: -1.191 local terms energy: -118.945236 where: bonds (distance) C4'-P energy: -41.585 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: 9.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -742.672887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.672887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.672887 (E_RNA) where: Base-Base interactions energy: -500.728 where: short stacking energy: -220.306 Base-Backbone interact. energy: -0.263 local terms energy: -241.681851 where: bonds (distance) C4'-P energy: -45.411 bonds (distance) P-C4' energy: -51.666 flat angles C4'-P-C4' energy: -47.754 flat angles P-C4'-P energy: -35.504 tors. eta vs tors. theta energy: -61.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -735.960959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.960959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.960959 (E_RNA) where: Base-Base interactions energy: -504.443 where: short stacking energy: -215.245 Base-Backbone interact. energy: -0.479 local terms energy: -231.039294 where: bonds (distance) C4'-P energy: -44.233 bonds (distance) P-C4' energy: -47.004 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -38.624 tors. eta vs tors. theta energy: -64.046 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: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -701.917067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.917067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.917067 (E_RNA) where: Base-Base interactions energy: -497.821 where: short stacking energy: -189.858 Base-Backbone interact. energy: -1.791 local terms energy: -202.305737 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -44.795 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -49.465 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: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -634.375204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.375204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.375204 (E_RNA) where: Base-Base interactions energy: -426.305 where: short stacking energy: -188.690 Base-Backbone interact. energy: -1.058 local terms energy: -207.011670 where: bonds (distance) C4'-P energy: -38.989 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -50.122 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -57.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -602.073097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.073097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.073097 (E_RNA) where: Base-Base interactions energy: -399.056 where: short stacking energy: -167.336 Base-Backbone interact. energy: 0.044 local terms energy: -203.061269 where: bonds (distance) C4'-P energy: -34.733 bonds (distance) P-C4' energy: -48.241 flat angles C4'-P-C4' energy: -48.594 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -570.016978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.016978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.016978 (E_RNA) where: Base-Base interactions energy: -386.374 where: short stacking energy: -164.073 Base-Backbone interact. energy: -1.035 local terms energy: -182.607872 where: bonds (distance) C4'-P energy: -39.358 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -29.761 tors. eta vs tors. theta energy: -36.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -528.537100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.537100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.537100 (E_RNA) where: Base-Base interactions energy: -350.905 where: short stacking energy: -132.574 Base-Backbone interact. energy: -3.246 local terms energy: -174.386441 where: bonds (distance) C4'-P energy: -36.686 bonds (distance) P-C4' energy: -45.386 flat angles C4'-P-C4' energy: -45.978 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -24.002 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: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -321.649904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.649904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.649904 (E_RNA) where: Base-Base interactions energy: -166.139 where: short stacking energy: -81.766 Base-Backbone interact. energy: -2.117 local terms energy: -153.393663 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -49.434 flat angles C4'-P-C4' energy: -46.095 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: 0.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -284.709778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.709778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.709778 (E_RNA) where: Base-Base interactions energy: -142.580 where: short stacking energy: -75.725 Base-Backbone interact. energy: -1.243 local terms energy: -140.886905 where: bonds (distance) C4'-P energy: -36.319 bonds (distance) P-C4' energy: -38.627 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -5.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -211.791053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.791053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.791053 (E_RNA) where: Base-Base interactions energy: -64.882 where: short stacking energy: -54.896 Base-Backbone interact. energy: -1.441 local terms energy: -145.467778 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -39.885 flat angles C4'-P-C4' energy: -38.987 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -6.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -753.082774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.082774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.082774 (E_RNA) where: Base-Base interactions energy: -523.611 where: short stacking energy: -201.791 Base-Backbone interact. energy: -1.340 local terms energy: -228.131555 where: bonds (distance) C4'-P energy: -47.669 bonds (distance) P-C4' energy: -39.014 flat angles C4'-P-C4' energy: -50.218 flat angles P-C4'-P energy: -35.717 tors. eta vs tors. theta energy: -55.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -739.128487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.128487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.128487 (E_RNA) where: Base-Base interactions energy: -521.323 where: short stacking energy: -210.380 Base-Backbone interact. energy: -0.565 local terms energy: -217.240944 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -57.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -730.568887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.568887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.568887 (E_RNA) where: Base-Base interactions energy: -503.157 where: short stacking energy: -212.107 Base-Backbone interact. energy: -1.660 local terms energy: -225.751756 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -47.938 flat angles C4'-P-C4' energy: -45.819 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -58.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -639.757256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.757256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.757256 (E_RNA) where: Base-Base interactions energy: -430.400 where: short stacking energy: -192.104 Base-Backbone interact. energy: -1.894 local terms energy: -207.463868 where: bonds (distance) C4'-P energy: -33.655 bonds (distance) P-C4' energy: -42.780 flat angles C4'-P-C4' energy: -49.257 flat angles P-C4'-P energy: -33.418 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -623.754919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.754919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.754919 (E_RNA) where: Base-Base interactions energy: -413.003 where: short stacking energy: -193.944 Base-Backbone interact. energy: -0.897 local terms energy: -209.854613 where: bonds (distance) C4'-P energy: -34.926 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -44.688 flat angles P-C4'-P energy: -32.285 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: 6, replica: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -592.638346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.638346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.638346 (E_RNA) where: Base-Base interactions energy: -406.730 where: short stacking energy: -176.384 Base-Backbone interact. energy: -1.000 local terms energy: -184.908433 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -47.006 flat angles C4'-P-C4' energy: -46.121 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -42.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -530.843663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.843663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.843663 (E_RNA) where: Base-Base interactions energy: -355.820 where: short stacking energy: -145.550 Base-Backbone interact. energy: -1.462 local terms energy: -173.560995 where: bonds (distance) C4'-P energy: -37.185 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -43.480 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -29.804 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: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -333.919115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.919115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.919115 (E_RNA) where: Base-Base interactions energy: -168.234 where: short stacking energy: -98.906 Base-Backbone interact. energy: 2.054 local terms energy: -167.738989 where: bonds (distance) C4'-P energy: -42.342 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -37.609 flat angles P-C4'-P energy: -31.755 tors. eta vs tors. theta energy: -13.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -250.040792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.040792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.040792 (E_RNA) where: Base-Base interactions energy: -116.909 where: short stacking energy: -72.569 Base-Backbone interact. energy: 0.216 local terms energy: -133.348036 where: bonds (distance) C4'-P energy: -38.585 bonds (distance) P-C4' energy: -36.549 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -2.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -211.654604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.654604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.654604 (E_RNA) where: Base-Base interactions energy: -88.999 where: short stacking energy: -52.352 Base-Backbone interact. energy: 1.392 local terms energy: -124.047147 where: bonds (distance) C4'-P energy: -36.730 bonds (distance) P-C4' energy: -35.831 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -0.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -763.869633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.869633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.869633 (E_RNA) where: Base-Base interactions energy: -544.207 where: short stacking energy: -211.754 Base-Backbone interact. energy: -2.140 local terms energy: -217.522794 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -54.997 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -61.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -732.693521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.693521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.693521 (E_RNA) where: Base-Base interactions energy: -507.347 where: short stacking energy: -209.079 Base-Backbone interact. energy: -1.573 local terms energy: -223.773754 where: bonds (distance) C4'-P energy: -47.323 bonds (distance) P-C4' energy: -43.079 flat angles C4'-P-C4' energy: -45.832 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -53.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -728.205469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.205469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.205469 (E_RNA) where: Base-Base interactions energy: -502.672 where: short stacking energy: -228.687 Base-Backbone interact. energy: -1.909 local terms energy: -223.624757 where: bonds (distance) C4'-P energy: -46.696 bonds (distance) P-C4' energy: -38.394 flat angles C4'-P-C4' energy: -44.578 flat angles P-C4'-P energy: -34.545 tors. eta vs tors. theta energy: -59.412 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: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -623.108092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.108092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.108092 (E_RNA) where: Base-Base interactions energy: -404.481 where: short stacking energy: -190.006 Base-Backbone interact. energy: -0.439 local terms energy: -218.187671 where: bonds (distance) C4'-P energy: -42.993 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -46.241 flat angles P-C4'-P energy: -37.027 tors. eta vs tors. theta energy: -47.955 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: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -566.780653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.780653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.780653 (E_RNA) where: Base-Base interactions energy: -385.517 where: short stacking energy: -154.565 Base-Backbone interact. energy: -0.771 local terms energy: -180.493583 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -35.685 flat angles C4'-P-C4' energy: -53.223 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -31.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -594.008947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.008947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.008947 (E_RNA) where: Base-Base interactions energy: -392.155 where: short stacking energy: -146.442 Base-Backbone interact. energy: -0.912 local terms energy: -200.941670 where: bonds (distance) C4'-P energy: -42.173 bonds (distance) P-C4' energy: -46.653 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -536.580817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.580817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.580817 (E_RNA) where: Base-Base interactions energy: -368.043 where: short stacking energy: -149.552 Base-Backbone interact. energy: -0.046 local terms energy: -168.491291 where: bonds (distance) C4'-P energy: -34.978 bonds (distance) P-C4' energy: -42.357 flat angles C4'-P-C4' energy: -45.483 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -26.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -328.489248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.489248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.489248 (E_RNA) where: Base-Base interactions energy: -172.594 where: short stacking energy: -99.719 Base-Backbone interact. energy: 0.018 local terms energy: -155.913346 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -45.973 flat angles C4'-P-C4' energy: -42.063 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -9.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -242.164722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.164722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.164722 (E_RNA) where: Base-Base interactions energy: -107.921 where: short stacking energy: -72.275 Base-Backbone interact. energy: -1.095 local terms energy: -133.148758 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -40.128 flat angles C4'-P-C4' energy: -37.450 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: 1.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -231.732330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.732330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.732330 (E_RNA) where: Base-Base interactions energy: -121.546 where: short stacking energy: -60.469 Base-Backbone interact. energy: 2.652 local terms energy: -112.838698 where: bonds (distance) C4'-P energy: -33.714 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: 8.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -737.276673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.276673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.276673 (E_RNA) where: Base-Base interactions energy: -501.378 where: short stacking energy: -206.657 Base-Backbone interact. energy: -0.233 local terms energy: -235.665625 where: bonds (distance) C4'-P energy: -39.676 bonds (distance) P-C4' energy: -52.423 flat angles C4'-P-C4' energy: -50.213 flat angles P-C4'-P energy: -34.462 tors. eta vs tors. theta energy: -58.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -757.086475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.086475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.086475 (E_RNA) where: Base-Base interactions energy: -524.574 where: short stacking energy: -234.175 Base-Backbone interact. energy: -0.010 local terms energy: -232.502277 where: bonds (distance) C4'-P energy: -36.486 bonds (distance) P-C4' energy: -42.022 flat angles C4'-P-C4' energy: -53.343 flat angles P-C4'-P energy: -36.402 tors. eta vs tors. theta energy: -64.249 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: 3, replica: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -711.810590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.810590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.810590 (E_RNA) where: Base-Base interactions energy: -481.310 where: short stacking energy: -203.257 Base-Backbone interact. energy: -1.466 local terms energy: -229.034837 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -46.452 flat angles C4'-P-C4' energy: -49.752 flat angles P-C4'-P energy: -33.323 tors. eta vs tors. theta energy: -57.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -631.686441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.686441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.686441 (E_RNA) where: Base-Base interactions energy: -418.460 where: short stacking energy: -187.295 Base-Backbone interact. energy: -1.181 local terms energy: -212.045645 where: bonds (distance) C4'-P energy: -45.666 bonds (distance) P-C4' energy: -43.953 flat angles C4'-P-C4' energy: -46.341 flat angles P-C4'-P energy: -32.083 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: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -590.967013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.967013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.967013 (E_RNA) where: Base-Base interactions energy: -401.664 where: short stacking energy: -162.787 Base-Backbone interact. energy: -0.903 local terms energy: -188.399488 where: bonds (distance) C4'-P energy: -36.076 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -37.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -591.472834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.472834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.472834 (E_RNA) where: Base-Base interactions energy: -384.274 where: short stacking energy: -177.978 Base-Backbone interact. energy: -0.517 local terms energy: -206.681592 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -43.586 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -38.566 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: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -499.194921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.194921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.194921 (E_RNA) where: Base-Base interactions energy: -337.385 where: short stacking energy: -139.493 Base-Backbone interact. energy: -0.021 local terms energy: -161.788850 where: bonds (distance) C4'-P energy: -37.329 bonds (distance) P-C4' energy: -39.633 flat angles C4'-P-C4' energy: -37.170 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -24.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -351.528504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.528504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.528504 (E_RNA) where: Base-Base interactions energy: -206.538 where: short stacking energy: -91.906 Base-Backbone interact. energy: 1.208 local terms energy: -146.199233 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -41.634 flat angles C4'-P-C4' energy: -42.217 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -11.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -271.288358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.288358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.288358 (E_RNA) where: Base-Base interactions energy: -127.248 where: short stacking energy: -73.830 Base-Backbone interact. energy: -0.954 local terms energy: -143.086932 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -36.699 flat angles C4'-P-C4' energy: -41.245 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -4.624 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: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -235.902120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.902120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.902120 (E_RNA) where: Base-Base interactions energy: -90.536 where: short stacking energy: -45.200 Base-Backbone interact. energy: -0.918 local terms energy: -144.447711 where: bonds (distance) C4'-P energy: -48.102 bonds (distance) P-C4' energy: -38.204 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: 0.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -762.081746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.081746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.081746 (E_RNA) where: Base-Base interactions energy: -527.443 where: short stacking energy: -229.523 Base-Backbone interact. energy: -0.911 local terms energy: -233.728372 where: bonds (distance) C4'-P energy: -41.629 bonds (distance) P-C4' energy: -49.722 flat angles C4'-P-C4' energy: -45.930 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -61.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -738.231019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.231019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.231019 (E_RNA) where: Base-Base interactions energy: -506.399 where: short stacking energy: -197.866 Base-Backbone interact. energy: -1.362 local terms energy: -230.470619 where: bonds (distance) C4'-P energy: -44.538 bonds (distance) P-C4' energy: -46.028 flat angles C4'-P-C4' energy: -46.770 flat angles P-C4'-P energy: -34.470 tors. eta vs tors. theta energy: -58.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -708.323020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.323020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.323020 (E_RNA) where: Base-Base interactions energy: -477.744 where: short stacking energy: -211.371 Base-Backbone interact. energy: -0.015 local terms energy: -230.564865 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -45.054 flat angles C4'-P-C4' energy: -49.039 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -57.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -621.587172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.587172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.587172 (E_RNA) where: Base-Base interactions energy: -408.139 where: short stacking energy: -185.661 Base-Backbone interact. energy: -0.261 local terms energy: -213.187044 where: bonds (distance) C4'-P energy: -35.116 bonds (distance) P-C4' energy: -46.943 flat angles C4'-P-C4' energy: -46.015 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: -51.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -591.127415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.127415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.127415 (E_RNA) where: Base-Base interactions energy: -414.490 where: short stacking energy: -174.328 Base-Backbone interact. energy: 1.935 local terms energy: -178.571768 where: bonds (distance) C4'-P energy: -35.542 bonds (distance) P-C4' energy: -35.176 flat angles C4'-P-C4' energy: -47.101 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -38.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -580.714275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.714275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.714275 (E_RNA) where: Base-Base interactions energy: -404.542 where: short stacking energy: -163.043 Base-Backbone interact. energy: -1.601 local terms energy: -174.570813 where: bonds (distance) C4'-P energy: -37.926 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -38.946 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: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -509.356873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.356873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.356873 (E_RNA) where: Base-Base interactions energy: -336.576 where: short stacking energy: -159.933 Base-Backbone interact. energy: -0.782 local terms energy: -171.998613 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -44.864 flat angles P-C4'-P energy: -33.135 tors. eta vs tors. theta energy: -34.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -345.716696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.716696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.716696 (E_RNA) where: Base-Base interactions energy: -196.806 where: short stacking energy: -95.073 Base-Backbone interact. energy: 0.003 local terms energy: -148.913210 where: bonds (distance) C4'-P energy: -39.799 bonds (distance) P-C4' energy: -46.334 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -6.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -221.076436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.076436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.076436 (E_RNA) where: Base-Base interactions energy: -86.413 where: short stacking energy: -65.283 Base-Backbone interact. energy: -0.357 local terms energy: -134.306966 where: bonds (distance) C4'-P energy: -41.289 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -37.293 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -4.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -248.326881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.326881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.326881 (E_RNA) where: Base-Base interactions energy: -124.412 where: short stacking energy: -86.659 Base-Backbone interact. energy: -0.996 local terms energy: -122.919479 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: 0.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -767.528394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.528394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.528394 (E_RNA) where: Base-Base interactions energy: -526.960 where: short stacking energy: -227.526 Base-Backbone interact. energy: -1.743 local terms energy: -238.825050 where: bonds (distance) C4'-P energy: -41.594 bonds (distance) P-C4' energy: -50.057 flat angles C4'-P-C4' energy: -47.713 flat angles P-C4'-P energy: -38.062 tors. eta vs tors. theta energy: -61.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -708.330981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.330981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.330981 (E_RNA) where: Base-Base interactions energy: -477.715 where: short stacking energy: -219.816 Base-Backbone interact. energy: -1.153 local terms energy: -229.462939 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -50.075 flat angles C4'-P-C4' energy: -47.643 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -65.548 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: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -709.891920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.891920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.891920 (E_RNA) where: Base-Base interactions energy: -491.509 where: short stacking energy: -210.569 Base-Backbone interact. energy: -0.458 local terms energy: -217.925420 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -37.992 flat angles C4'-P-C4' energy: -48.890 flat angles P-C4'-P energy: -31.112 tors. eta vs tors. theta energy: -53.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -651.012046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.012046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.012046 (E_RNA) where: Base-Base interactions energy: -441.227 where: short stacking energy: -185.745 Base-Backbone interact. energy: -1.275 local terms energy: -208.510167 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -46.156 flat angles C4'-P-C4' energy: -47.781 flat angles P-C4'-P energy: -28.942 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: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -594.735167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.735167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.735167 (E_RNA) where: Base-Base interactions energy: -396.993 where: short stacking energy: -155.192 Base-Backbone interact. energy: -1.558 local terms energy: -196.184784 where: bonds (distance) C4'-P energy: -35.926 bonds (distance) P-C4' energy: -45.679 flat angles C4'-P-C4' energy: -45.653 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -39.339 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: 6, replica: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -581.773303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.773303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.773303 (E_RNA) where: Base-Base interactions energy: -396.951 where: short stacking energy: -165.784 Base-Backbone interact. energy: -1.364 local terms energy: -183.458438 where: bonds (distance) C4'-P energy: -38.791 bonds (distance) P-C4' energy: -35.603 flat angles C4'-P-C4' energy: -46.658 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -34.016 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: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -509.212242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.212242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.212242 (E_RNA) where: Base-Base interactions energy: -347.759 where: short stacking energy: -141.662 Base-Backbone interact. energy: -0.106 local terms energy: -161.347793 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -39.717 flat angles C4'-P-C4' energy: -42.981 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -363.763321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.763321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.763321 (E_RNA) where: Base-Base interactions energy: -211.898 where: short stacking energy: -126.691 Base-Backbone interact. energy: -1.157 local terms energy: -150.708626 where: bonds (distance) C4'-P energy: -44.773 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -16.074 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: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -238.141077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.141077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.141077 (E_RNA) where: Base-Base interactions energy: -91.449 where: short stacking energy: -56.925 Base-Backbone interact. energy: -0.267 local terms energy: -146.425071 where: bonds (distance) C4'-P energy: -43.743 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: 4.866 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: 111 Temperature: 1.350000 Total energy: -214.610645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.610645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.610645 (E_RNA) where: Base-Base interactions energy: -85.122 where: short stacking energy: -72.486 Base-Backbone interact. energy: -1.528 local terms energy: -127.960311 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -38.940 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -0.057 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: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -778.523516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.523516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.523516 (E_RNA) where: Base-Base interactions energy: -533.706 where: short stacking energy: -246.951 Base-Backbone interact. energy: -1.102 local terms energy: -243.715474 where: bonds (distance) C4'-P energy: -45.131 bonds (distance) P-C4' energy: -47.359 flat angles C4'-P-C4' energy: -49.065 flat angles P-C4'-P energy: -32.138 tors. eta vs tors. theta energy: -70.022 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: 2, replica: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -728.542630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.542630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.542630 (E_RNA) where: Base-Base interactions energy: -500.973 where: short stacking energy: -216.472 Base-Backbone interact. energy: -2.405 local terms energy: -225.165163 where: bonds (distance) C4'-P energy: -38.860 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -48.846 flat angles P-C4'-P energy: -33.816 tors. eta vs tors. theta energy: -60.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -679.660315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.660315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.660315 (E_RNA) where: Base-Base interactions energy: -443.962 where: short stacking energy: -204.576 Base-Backbone interact. energy: -0.348 local terms energy: -235.349636 where: bonds (distance) C4'-P energy: -39.676 bonds (distance) P-C4' energy: -48.822 flat angles C4'-P-C4' energy: -53.100 flat angles P-C4'-P energy: -36.454 tors. eta vs tors. theta energy: -57.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -656.939660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.939660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.939660 (E_RNA) where: Base-Base interactions energy: -458.723 where: short stacking energy: -184.432 Base-Backbone interact. energy: -0.556 local terms energy: -197.660702 where: bonds (distance) C4'-P energy: -46.322 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -42.251 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -600.659378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.659378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.659378 (E_RNA) where: Base-Base interactions energy: -394.416 where: short stacking energy: -162.617 Base-Backbone interact. energy: -0.428 local terms energy: -205.815749 where: bonds (distance) C4'-P energy: -41.747 bonds (distance) P-C4' energy: -41.233 flat angles C4'-P-C4' energy: -46.026 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -44.538 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: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -564.693140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.693140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.693140 (E_RNA) where: Base-Base interactions energy: -375.961 where: short stacking energy: -150.961 Base-Backbone interact. energy: 2.359 local terms energy: -191.091022 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -47.896 flat angles C4'-P-C4' energy: -50.846 flat angles P-C4'-P energy: -30.872 tors. eta vs tors. theta energy: -22.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -531.534989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.534989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.534989 (E_RNA) where: Base-Base interactions energy: -346.061 where: short stacking energy: -167.062 Base-Backbone interact. energy: 5.234 local terms energy: -190.708265 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -39.370 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -40.815 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: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -337.023609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.023609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.023609 (E_RNA) where: Base-Base interactions energy: -188.587 where: short stacking energy: -92.266 Base-Backbone interact. energy: 0.281 local terms energy: -148.716919 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -16.149 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: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -254.247202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.247202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.247202 (E_RNA) where: Base-Base interactions energy: -98.287 where: short stacking energy: -83.887 Base-Backbone interact. energy: 1.669 local terms energy: -157.628804 where: bonds (distance) C4'-P energy: -36.738 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -38.096 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -12.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -207.459517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.459517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.459517 (E_RNA) where: Base-Base interactions energy: -94.441 where: short stacking energy: -78.702 Base-Backbone interact. energy: -0.224 local terms energy: -112.794249 where: bonds (distance) C4'-P energy: -42.365 bonds (distance) P-C4' energy: -39.249 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -3.727 tors. eta vs tors. theta energy: -0.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -768.290064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.290064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.290064 (E_RNA) where: Base-Base interactions energy: -520.520 where: short stacking energy: -241.459 Base-Backbone interact. energy: -2.040 local terms energy: -245.729268 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -48.422 flat angles C4'-P-C4' energy: -49.115 flat angles P-C4'-P energy: -38.224 tors. eta vs tors. theta energy: -71.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -739.056324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.056324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.056324 (E_RNA) where: Base-Base interactions energy: -499.022 where: short stacking energy: -222.451 Base-Backbone interact. energy: -1.159 local terms energy: -238.875616 where: bonds (distance) C4'-P energy: -45.118 bonds (distance) P-C4' energy: -41.423 flat angles C4'-P-C4' energy: -52.243 flat angles P-C4'-P energy: -35.317 tors. eta vs tors. theta energy: -64.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -665.024666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.024666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.024666 (E_RNA) where: Base-Base interactions energy: -450.240 where: short stacking energy: -200.818 Base-Backbone interact. energy: -1.046 local terms energy: -213.739321 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -48.400 flat angles P-C4'-P energy: -29.257 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -670.367950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.367950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.367950 (E_RNA) where: Base-Base interactions energy: -465.036 where: short stacking energy: -190.674 Base-Backbone interact. energy: 0.504 local terms energy: -205.835517 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -48.083 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -49.029 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: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -603.243799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.243799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.243799 (E_RNA) where: Base-Base interactions energy: -406.632 where: short stacking energy: -166.550 Base-Backbone interact. energy: -0.209 local terms energy: -196.403423 where: bonds (distance) C4'-P energy: -47.954 bonds (distance) P-C4' energy: -44.004 flat angles C4'-P-C4' energy: -40.157 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -565.448463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.448463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.448463 (E_RNA) where: Base-Base interactions energy: -360.822 where: short stacking energy: -144.767 Base-Backbone interact. energy: -2.704 local terms energy: -201.921794 where: bonds (distance) C4'-P energy: -33.608 bonds (distance) P-C4' energy: -49.025 flat angles C4'-P-C4' energy: -48.501 flat angles P-C4'-P energy: -35.344 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: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -520.520419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.520419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.520419 (E_RNA) where: Base-Base interactions energy: -346.858 where: short stacking energy: -149.587 Base-Backbone interact. energy: -0.761 local terms energy: -172.901167 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -42.464 flat angles C4'-P-C4' energy: -44.395 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -25.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -364.251992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.251992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.251992 (E_RNA) where: Base-Base interactions energy: -205.566 where: short stacking energy: -107.631 Base-Backbone interact. energy: -0.082 local terms energy: -158.604061 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -23.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -245.793136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.793136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.793136 (E_RNA) where: Base-Base interactions energy: -109.263 where: short stacking energy: -96.431 Base-Backbone interact. energy: -0.495 local terms energy: -136.035615 where: bonds (distance) C4'-P energy: -37.628 bonds (distance) P-C4' energy: -37.795 flat angles C4'-P-C4' energy: -37.115 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -4.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -208.261451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.261451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.261451 (E_RNA) where: Base-Base interactions energy: -64.223 where: short stacking energy: -57.657 Base-Backbone interact. energy: -0.039 local terms energy: -143.998950 where: bonds (distance) C4'-P energy: -38.413 bonds (distance) P-C4' energy: -47.944 flat angles C4'-P-C4' energy: -40.554 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -4.130 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: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -750.183732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.183732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.183732 (E_RNA) where: Base-Base interactions energy: -508.678 where: short stacking energy: -212.887 Base-Backbone interact. energy: -1.318 local terms energy: -240.188648 where: bonds (distance) C4'-P energy: -49.214 bonds (distance) P-C4' energy: -45.697 flat angles C4'-P-C4' energy: -50.438 flat angles P-C4'-P energy: -30.537 tors. eta vs tors. theta energy: -64.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -750.466730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.466730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.466730 (E_RNA) where: Base-Base interactions energy: -517.257 where: short stacking energy: -216.911 Base-Backbone interact. energy: -0.643 local terms energy: -232.566589 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -47.732 flat angles C4'-P-C4' energy: -47.570 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -67.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -679.646617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.646617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.646617 (E_RNA) where: Base-Base interactions energy: -463.792 where: short stacking energy: -201.668 Base-Backbone interact. energy: -0.864 local terms energy: -214.989757 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -47.364 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -55.580 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: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -648.351518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.351518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.351518 (E_RNA) where: Base-Base interactions energy: -441.254 where: short stacking energy: -188.513 Base-Backbone interact. energy: -0.832 local terms energy: -206.266231 where: bonds (distance) C4'-P energy: -38.888 bonds (distance) P-C4' energy: -48.893 flat angles C4'-P-C4' energy: -44.794 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -595.237630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.237630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.237630 (E_RNA) where: Base-Base interactions energy: -387.812 where: short stacking energy: -170.022 Base-Backbone interact. energy: -0.752 local terms energy: -206.673119 where: bonds (distance) C4'-P energy: -40.406 bonds (distance) P-C4' energy: -45.448 flat angles C4'-P-C4' energy: -49.721 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -41.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -575.551218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.551218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.551218 (E_RNA) where: Base-Base interactions energy: -374.048 where: short stacking energy: -156.477 Base-Backbone interact. energy: 4.798 local terms energy: -206.300705 where: bonds (distance) C4'-P energy: -39.134 bonds (distance) P-C4' energy: -42.100 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -526.028524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.028524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.028524 (E_RNA) where: Base-Base interactions energy: -356.375 where: short stacking energy: -154.063 Base-Backbone interact. energy: -1.611 local terms energy: -168.042735 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -39.044 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -35.545 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: 114 Temperature: 1.250000 Total energy: -407.375815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.375815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.375815 (E_RNA) where: Base-Base interactions energy: -250.432 where: short stacking energy: -118.756 Base-Backbone interact. energy: 2.128 local terms energy: -159.071964 where: bonds (distance) C4'-P energy: -36.686 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -41.558 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -24.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -250.569479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.569479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.569479 (E_RNA) where: Base-Base interactions energy: -102.754 where: short stacking energy: -95.667 Base-Backbone interact. energy: -3.232 local terms energy: -144.583266 where: bonds (distance) C4'-P energy: -34.004 bonds (distance) P-C4' energy: -36.019 flat angles C4'-P-C4' energy: -47.233 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -8.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -214.754264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.754264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.754264 (E_RNA) where: Base-Base interactions energy: -94.397 where: short stacking energy: -66.014 Base-Backbone interact. energy: 0.973 local terms energy: -121.330441 where: bonds (distance) C4'-P energy: -39.501 bonds (distance) P-C4' energy: -33.850 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -5.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -747.711354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.711354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.711354 (E_RNA) where: Base-Base interactions energy: -513.956 where: short stacking energy: -218.963 Base-Backbone interact. energy: -0.883 local terms energy: -232.872294 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -49.374 flat angles C4'-P-C4' energy: -43.333 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -66.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -749.233873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.233873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.233873 (E_RNA) where: Base-Base interactions energy: -529.348 where: short stacking energy: -220.443 Base-Backbone interact. energy: -2.090 local terms energy: -217.795730 where: bonds (distance) C4'-P energy: -41.097 bonds (distance) P-C4' energy: -43.335 flat angles C4'-P-C4' energy: -49.681 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -54.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -674.836264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.836264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.836264 (E_RNA) where: Base-Base interactions energy: -446.030 where: short stacking energy: -198.267 Base-Backbone interact. energy: -1.830 local terms energy: -226.976192 where: bonds (distance) C4'-P energy: -48.684 bonds (distance) P-C4' energy: -47.759 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -56.724 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: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -660.135335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.135335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.135335 (E_RNA) where: Base-Base interactions energy: -453.030 where: short stacking energy: -202.968 Base-Backbone interact. energy: -0.119 local terms energy: -206.986198 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -44.969 flat angles C4'-P-C4' energy: -40.185 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -54.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -604.459334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.459334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.459334 (E_RNA) where: Base-Base interactions energy: -391.400 where: short stacking energy: -167.332 Base-Backbone interact. energy: -0.239 local terms energy: -212.819796 where: bonds (distance) C4'-P energy: -48.880 bonds (distance) P-C4' energy: -45.439 flat angles C4'-P-C4' energy: -45.202 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -43.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -582.070858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.070858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.070858 (E_RNA) where: Base-Base interactions energy: -388.072 where: short stacking energy: -162.209 Base-Backbone interact. energy: 0.567 local terms energy: -194.566229 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -43.667 flat angles C4'-P-C4' energy: -46.757 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -43.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -508.550012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.550012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.550012 (E_RNA) where: Base-Base interactions energy: -331.955 where: short stacking energy: -141.614 Base-Backbone interact. energy: -0.216 local terms energy: -176.379614 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -45.609 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -26.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -454.259993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.259993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.259993 (E_RNA) where: Base-Base interactions energy: -276.134 where: short stacking energy: -121.958 Base-Backbone interact. energy: -1.363 local terms energy: -176.762723 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -36.320 flat angles C4'-P-C4' energy: -45.049 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -28.908 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: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -252.058337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.058337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.058337 (E_RNA) where: Base-Base interactions energy: -142.616 where: short stacking energy: -87.183 Base-Backbone interact. energy: 1.873 local terms energy: -111.315499 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: 0.280 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: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -214.456906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.456906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.456906 (E_RNA) where: Base-Base interactions energy: -74.656 where: short stacking energy: -64.119 Base-Backbone interact. energy: -0.368 local terms energy: -139.433000 where: bonds (distance) C4'-P energy: -39.527 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -5.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -757.035318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.035318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.035318 (E_RNA) where: Base-Base interactions energy: -522.578 where: short stacking energy: -217.252 Base-Backbone interact. energy: -1.842 local terms energy: -232.615782 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -47.853 flat angles C4'-P-C4' energy: -52.043 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -60.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -726.323340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.323340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.323340 (E_RNA) where: Base-Base interactions energy: -498.853 where: short stacking energy: -216.560 Base-Backbone interact. energy: -0.649 local terms energy: -226.820946 where: bonds (distance) C4'-P energy: -36.607 bonds (distance) P-C4' energy: -43.861 flat angles C4'-P-C4' energy: -52.204 flat angles P-C4'-P energy: -32.717 tors. eta vs tors. theta energy: -61.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -686.011850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.011850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.011850 (E_RNA) where: Base-Base interactions energy: -470.118 where: short stacking energy: -193.701 Base-Backbone interact. energy: -1.227 local terms energy: -214.666524 where: bonds (distance) C4'-P energy: -39.477 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -47.385 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -56.678 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: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -650.306583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.306583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.306583 (E_RNA) where: Base-Base interactions energy: -446.069 where: short stacking energy: -187.978 Base-Backbone interact. energy: 1.959 local terms energy: -206.196047 where: bonds (distance) C4'-P energy: -44.762 bonds (distance) P-C4' energy: -45.335 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -50.583 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: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -607.479263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.479263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.479263 (E_RNA) where: Base-Base interactions energy: -409.740 where: short stacking energy: -165.966 Base-Backbone interact. energy: -0.236 local terms energy: -197.503269 where: bonds (distance) C4'-P energy: -38.236 bonds (distance) P-C4' energy: -46.184 flat angles C4'-P-C4' energy: -49.444 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -42.646 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: 6, replica: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -583.316684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.316684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.316684 (E_RNA) where: Base-Base interactions energy: -375.326 where: short stacking energy: -174.113 Base-Backbone interact. energy: -0.455 local terms energy: -207.535122 where: bonds (distance) C4'-P energy: -42.472 bonds (distance) P-C4' energy: -44.137 flat angles C4'-P-C4' energy: -43.137 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -555.567752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.567752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.567752 (E_RNA) where: Base-Base interactions energy: -390.029 where: short stacking energy: -160.071 Base-Backbone interact. energy: -0.840 local terms energy: -164.698460 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -38.439 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -30.104 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: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -484.696867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.696867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.696867 (E_RNA) where: Base-Base interactions energy: -322.274 where: short stacking energy: -139.492 Base-Backbone interact. energy: -0.542 local terms energy: -161.880304 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -41.943 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -30.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -278.029528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.029528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.029528 (E_RNA) where: Base-Base interactions energy: -127.482 where: short stacking energy: -69.582 Base-Backbone interact. energy: -0.584 local terms energy: -149.963324 where: bonds (distance) C4'-P energy: -37.497 bonds (distance) P-C4' energy: -46.482 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -8.900 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: 10, replica: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -228.468429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.468429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.468429 (E_RNA) where: Base-Base interactions energy: -103.128 where: short stacking energy: -70.900 Base-Backbone interact. energy: -1.761 local terms energy: -123.578942 where: bonds (distance) C4'-P energy: -41.308 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: 11.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -768.274173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.274173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.274173 (E_RNA) where: Base-Base interactions energy: -542.440 where: short stacking energy: -225.992 Base-Backbone interact. energy: -1.636 local terms energy: -224.197717 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -50.262 flat angles P-C4'-P energy: -39.781 tors. eta vs tors. theta energy: -65.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -709.041938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.041938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.041938 (E_RNA) where: Base-Base interactions energy: -496.792 where: short stacking energy: -203.006 Base-Backbone interact. energy: 2.673 local terms energy: -214.922587 where: bonds (distance) C4'-P energy: -46.231 bonds (distance) P-C4' energy: -46.781 flat angles C4'-P-C4' energy: -38.985 flat angles P-C4'-P energy: -32.273 tors. eta vs tors. theta energy: -50.652 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: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -704.366941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.366941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.366941 (E_RNA) where: Base-Base interactions energy: -481.185 where: short stacking energy: -216.119 Base-Backbone interact. energy: -0.645 local terms energy: -222.536357 where: bonds (distance) C4'-P energy: -45.556 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -49.294 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -60.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -654.073525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.073525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.073525 (E_RNA) where: Base-Base interactions energy: -437.841 where: short stacking energy: -188.275 Base-Backbone interact. energy: -2.297 local terms energy: -213.936385 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -52.056 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -57.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -618.701207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.701207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.701207 (E_RNA) where: Base-Base interactions energy: -415.782 where: short stacking energy: -163.088 Base-Backbone interact. energy: 2.772 local terms energy: -205.691067 where: bonds (distance) C4'-P energy: -40.049 bonds (distance) P-C4' energy: -36.267 flat angles C4'-P-C4' energy: -46.030 flat angles P-C4'-P energy: -37.369 tors. eta vs tors. theta energy: -45.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -593.448176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.448176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.448176 (E_RNA) where: Base-Base interactions energy: -397.821 where: short stacking energy: -173.316 Base-Backbone interact. energy: 0.895 local terms energy: -196.522688 where: bonds (distance) C4'-P energy: -37.123 bonds (distance) P-C4' energy: -45.694 flat angles C4'-P-C4' energy: -48.158 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -43.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -523.965340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.965340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.965340 (E_RNA) where: Base-Base interactions energy: -371.715 where: short stacking energy: -149.210 Base-Backbone interact. energy: 1.710 local terms energy: -153.959886 where: bonds (distance) C4'-P energy: -33.341 bonds (distance) P-C4' energy: -50.381 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -21.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -482.598475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.598475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.598475 (E_RNA) where: Base-Base interactions energy: -312.733 where: short stacking energy: -139.144 Base-Backbone interact. energy: -0.341 local terms energy: -169.523783 where: bonds (distance) C4'-P energy: -41.489 bonds (distance) P-C4' energy: -41.642 flat angles C4'-P-C4' energy: -43.845 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -15.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -229.678504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.678504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.678504 (E_RNA) where: Base-Base interactions energy: -92.339 where: short stacking energy: -69.276 Base-Backbone interact. energy: -1.718 local terms energy: -135.621917 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -42.788 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: 1.119 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: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -212.520419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.520419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.520419 (E_RNA) where: Base-Base interactions energy: -77.314 where: short stacking energy: -68.812 Base-Backbone interact. energy: -1.243 local terms energy: -133.962522 where: bonds (distance) C4'-P energy: -36.788 bonds (distance) P-C4' energy: -44.267 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -2.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -784.947141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.947141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.947141 (E_RNA) where: Base-Base interactions energy: -522.360 where: short stacking energy: -230.392 Base-Backbone interact. energy: -1.540 local terms energy: -261.047094 where: bonds (distance) C4'-P energy: -44.461 bonds (distance) P-C4' energy: -53.584 flat angles C4'-P-C4' energy: -53.435 flat angles P-C4'-P energy: -42.920 tors. eta vs tors. theta energy: -66.646 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: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -710.766258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.766258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.766258 (E_RNA) where: Base-Base interactions energy: -485.790 where: short stacking energy: -207.897 Base-Backbone interact. energy: -0.311 local terms energy: -224.665077 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -45.485 flat angles C4'-P-C4' energy: -40.734 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -60.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -716.155227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.155227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.155227 (E_RNA) where: Base-Base interactions energy: -498.193 where: short stacking energy: -217.879 Base-Backbone interact. energy: -1.913 local terms energy: -216.048739 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -46.174 flat angles P-C4'-P energy: -34.746 tors. eta vs tors. theta energy: -61.292 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: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -648.360987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.360987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.360987 (E_RNA) where: Base-Base interactions energy: -426.309 where: short stacking energy: -176.907 Base-Backbone interact. energy: -0.879 local terms energy: -221.173728 where: bonds (distance) C4'-P energy: -46.291 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -50.222 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -56.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -599.812776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.812776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.812776 (E_RNA) where: Base-Base interactions energy: -406.447 where: short stacking energy: -167.216 Base-Backbone interact. energy: -1.141 local terms energy: -192.224139 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -44.580 flat angles C4'-P-C4' energy: -45.358 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -37.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -585.358663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.358663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.358663 (E_RNA) where: Base-Base interactions energy: -392.772 where: short stacking energy: -170.305 Base-Backbone interact. energy: -0.624 local terms energy: -191.963163 where: bonds (distance) C4'-P energy: -38.070 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -41.120 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -47.229 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: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -491.953392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.953392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.953392 (E_RNA) where: Base-Base interactions energy: -316.584 where: short stacking energy: -151.040 Base-Backbone interact. energy: -0.884 local terms energy: -174.485873 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -36.031 flat angles C4'-P-C4' energy: -40.072 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -41.083 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: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -506.833286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.833286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.833286 (E_RNA) where: Base-Base interactions energy: -343.244 where: short stacking energy: -137.051 Base-Backbone interact. energy: -2.092 local terms energy: -161.497749 where: bonds (distance) C4'-P energy: -38.355 bonds (distance) P-C4' energy: -35.770 flat angles C4'-P-C4' energy: -39.837 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -20.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -226.059338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.059338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.059338 (E_RNA) where: Base-Base interactions energy: -82.132 where: short stacking energy: -80.950 Base-Backbone interact. energy: 1.496 local terms energy: -145.423400 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -6.645 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: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -214.386453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.386453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.386453 (E_RNA) where: Base-Base interactions energy: -85.259 where: short stacking energy: -82.930 Base-Backbone interact. energy: -0.157 local terms energy: -128.971207 where: bonds (distance) C4'-P energy: -39.336 bonds (distance) P-C4' energy: -34.394 flat angles C4'-P-C4' energy: -40.725 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: 1.665 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: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -752.041741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.041741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.041741 (E_RNA) where: Base-Base interactions energy: -521.807 where: short stacking energy: -214.423 Base-Backbone interact. energy: -2.966 local terms energy: -227.269346 where: bonds (distance) C4'-P energy: -36.181 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -50.664 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -62.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -738.540603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.540603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.540603 (E_RNA) where: Base-Base interactions energy: -513.454 where: short stacking energy: -209.961 Base-Backbone interact. energy: -0.761 local terms energy: -224.325312 where: bonds (distance) C4'-P energy: -40.233 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -44.752 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -59.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -667.470017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.470017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.470017 (E_RNA) where: Base-Base interactions energy: -453.951 where: short stacking energy: -187.765 Base-Backbone interact. energy: -1.715 local terms energy: -211.803950 where: bonds (distance) C4'-P energy: -36.014 bonds (distance) P-C4' energy: -44.313 flat angles C4'-P-C4' energy: -52.876 flat angles P-C4'-P energy: -35.184 tors. eta vs tors. theta energy: -43.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -664.457707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.457707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.457707 (E_RNA) where: Base-Base interactions energy: -458.896 where: short stacking energy: -197.239 Base-Backbone interact. energy: -0.843 local terms energy: -204.719005 where: bonds (distance) C4'-P energy: -35.697 bonds (distance) P-C4' energy: -35.610 flat angles C4'-P-C4' energy: -49.185 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -55.854 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: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -609.523980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.523980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.523980 (E_RNA) where: Base-Base interactions energy: -401.366 where: short stacking energy: -191.168 Base-Backbone interact. energy: -0.340 local terms energy: -207.818133 where: bonds (distance) C4'-P energy: -34.588 bonds (distance) P-C4' energy: -44.244 flat angles C4'-P-C4' energy: -47.802 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -574.953382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.953382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.953382 (E_RNA) where: Base-Base interactions energy: -379.118 where: short stacking energy: -163.902 Base-Backbone interact. energy: -0.849 local terms energy: -194.985924 where: bonds (distance) C4'-P energy: -46.421 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -43.640 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -38.553 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: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -519.528163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.528163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.528163 (E_RNA) where: Base-Base interactions energy: -335.647 where: short stacking energy: -142.002 Base-Backbone interact. energy: -1.502 local terms energy: -182.379065 where: bonds (distance) C4'-P energy: -40.111 bonds (distance) P-C4' energy: -40.423 flat angles C4'-P-C4' energy: -44.152 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -33.159 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: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -521.630529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.630529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.630529 (E_RNA) where: Base-Base interactions energy: -347.975 where: short stacking energy: -145.679 Base-Backbone interact. energy: -0.368 local terms energy: -173.287713 where: bonds (distance) C4'-P energy: -34.936 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -47.394 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -22.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -209.555399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.555399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.555399 (E_RNA) where: Base-Base interactions energy: -78.142 where: short stacking energy: -71.831 Base-Backbone interact. energy: -0.382 local terms energy: -131.031394 where: bonds (distance) C4'-P energy: -36.408 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: 3.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -201.169317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.169317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.169317 (E_RNA) where: Base-Base interactions energy: -46.733 where: short stacking energy: -46.733 Base-Backbone interact. energy: -0.364 local terms energy: -154.072148 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -47.367 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -1.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -770.305616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.305616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.305616 (E_RNA) where: Base-Base interactions energy: -541.288 where: short stacking energy: -229.284 Base-Backbone interact. energy: -1.933 local terms energy: -227.085226 where: bonds (distance) C4'-P energy: -45.313 bonds (distance) P-C4' energy: -36.731 flat angles C4'-P-C4' energy: -49.389 flat angles P-C4'-P energy: -33.368 tors. eta vs tors. theta energy: -62.284 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: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -721.624371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.624371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.624371 (E_RNA) where: Base-Base interactions energy: -496.480 where: short stacking energy: -204.652 Base-Backbone interact. energy: -0.319 local terms energy: -224.824962 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -49.294 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -57.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -679.596538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.596538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.596538 (E_RNA) where: Base-Base interactions energy: -453.877 where: short stacking energy: -204.833 Base-Backbone interact. energy: -1.102 local terms energy: -224.617532 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -35.030 flat angles C4'-P-C4' energy: -48.632 flat angles P-C4'-P energy: -35.227 tors. eta vs tors. theta energy: -61.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -653.208579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.208579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.208579 (E_RNA) where: Base-Base interactions energy: -458.960 where: short stacking energy: -201.482 Base-Backbone interact. energy: 0.037 local terms energy: -194.286009 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -38.216 flat angles C4'-P-C4' energy: -44.348 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -636.544246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.544246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.544246 (E_RNA) where: Base-Base interactions energy: -422.122 where: short stacking energy: -197.174 Base-Backbone interact. energy: -0.244 local terms energy: -214.177851 where: bonds (distance) C4'-P energy: -45.267 bonds (distance) P-C4' energy: -42.044 flat angles C4'-P-C4' energy: -48.605 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -54.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -571.235826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.235826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.235826 (E_RNA) where: Base-Base interactions energy: -385.544 where: short stacking energy: -156.916 Base-Backbone interact. energy: -0.773 local terms energy: -184.918580 where: bonds (distance) C4'-P energy: -47.413 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -42.384 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -35.030 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: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -536.768248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.768248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.768248 (E_RNA) where: Base-Base interactions energy: -360.323 where: short stacking energy: -150.661 Base-Backbone interact. energy: 1.860 local terms energy: -178.305060 where: bonds (distance) C4'-P energy: -34.427 bonds (distance) P-C4' energy: -42.011 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -32.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -544.188311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.188311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.188311 (E_RNA) where: Base-Base interactions energy: -358.731 where: short stacking energy: -159.770 Base-Backbone interact. energy: 0.086 local terms energy: -185.543296 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -43.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -231.088982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.088982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.088982 (E_RNA) where: Base-Base interactions energy: -106.644 where: short stacking energy: -74.356 Base-Backbone interact. energy: -1.463 local terms energy: -122.981557 where: bonds (distance) C4'-P energy: -37.246 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -4.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -229.641109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.641109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.641109 (E_RNA) where: Base-Base interactions energy: -73.147 where: short stacking energy: -66.923 Base-Backbone interact. energy: -1.560 local terms energy: -154.934856 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -39.556 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -4.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -766.938863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.938863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.938863 (E_RNA) where: Base-Base interactions energy: -524.005 where: short stacking energy: -225.434 Base-Backbone interact. energy: -2.204 local terms energy: -240.730337 where: bonds (distance) C4'-P energy: -34.674 bonds (distance) P-C4' energy: -48.041 flat angles C4'-P-C4' energy: -54.386 flat angles P-C4'-P energy: -40.001 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: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -700.903514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.903514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.903514 (E_RNA) where: Base-Base interactions energy: -463.598 where: short stacking energy: -194.410 Base-Backbone interact. energy: -1.228 local terms energy: -236.078150 where: bonds (distance) C4'-P energy: -55.100 bonds (distance) P-C4' energy: -42.786 flat angles C4'-P-C4' energy: -47.932 flat angles P-C4'-P energy: -30.849 tors. eta vs tors. theta energy: -59.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -706.872619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.872619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.872619 (E_RNA) where: Base-Base interactions energy: -500.094 where: short stacking energy: -206.021 Base-Backbone interact. energy: -0.569 local terms energy: -206.209274 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -45.058 flat angles C4'-P-C4' energy: -39.372 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -50.203 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: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -652.364322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.364322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.364322 (E_RNA) where: Base-Base interactions energy: -429.498 where: short stacking energy: -202.926 Base-Backbone interact. energy: -0.750 local terms energy: -222.115766 where: bonds (distance) C4'-P energy: -46.049 bonds (distance) P-C4' energy: -43.386 flat angles C4'-P-C4' energy: -49.296 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -61.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -651.165473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.165473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.165473 (E_RNA) where: Base-Base interactions energy: -446.324 where: short stacking energy: -184.725 Base-Backbone interact. energy: -0.596 local terms energy: -204.245794 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -50.123 flat angles C4'-P-C4' energy: -47.197 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -41.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -558.572739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.572739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.572739 (E_RNA) where: Base-Base interactions energy: -383.724 where: short stacking energy: -157.871 Base-Backbone interact. energy: -0.264 local terms energy: -174.584809 where: bonds (distance) C4'-P energy: -36.715 bonds (distance) P-C4' energy: -45.130 flat angles C4'-P-C4' energy: -40.047 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -31.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -554.677505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.677505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.677505 (E_RNA) where: Base-Base interactions energy: -380.898 where: short stacking energy: -152.939 Base-Backbone interact. energy: 1.877 local terms energy: -175.656548 where: bonds (distance) C4'-P energy: -34.031 bonds (distance) P-C4' energy: -46.667 flat angles C4'-P-C4' energy: -44.449 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -27.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -583.790583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.790583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.790583 (E_RNA) where: Base-Base interactions energy: -377.685 where: short stacking energy: -168.853 Base-Backbone interact. energy: -0.965 local terms energy: -205.140306 where: bonds (distance) C4'-P energy: -40.961 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -48.778 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -50.004 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: 9, replica: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -203.343456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.343456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.343456 (E_RNA) where: Base-Base interactions energy: -69.644 where: short stacking energy: -58.987 Base-Backbone interact. energy: 0.622 local terms energy: -134.320992 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: 0.859 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: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -198.175636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.175636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.175636 (E_RNA) where: Base-Base interactions energy: -68.229 where: short stacking energy: -54.154 Base-Backbone interact. energy: 0.661 local terms energy: -130.607247 where: bonds (distance) C4'-P energy: -35.043 bonds (distance) P-C4' energy: -46.464 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: 0.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -774.947992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.947992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.947992 (E_RNA) where: Base-Base interactions energy: -528.812 where: short stacking energy: -220.412 Base-Backbone interact. energy: -1.038 local terms energy: -245.098028 where: bonds (distance) C4'-P energy: -47.656 bonds (distance) P-C4' energy: -50.346 flat angles C4'-P-C4' energy: -51.292 flat angles P-C4'-P energy: -35.503 tors. eta vs tors. theta energy: -60.302 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: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -698.088361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.088361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.088361 (E_RNA) where: Base-Base interactions energy: -459.639 where: short stacking energy: -198.487 Base-Backbone interact. energy: -1.191 local terms energy: -237.258127 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -47.278 flat angles C4'-P-C4' energy: -52.117 flat angles P-C4'-P energy: -36.635 tors. eta vs tors. theta energy: -56.593 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: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -693.505072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.505072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.505072 (E_RNA) where: Base-Base interactions energy: -470.118 where: short stacking energy: -198.758 Base-Backbone interact. energy: -0.436 local terms energy: -222.950477 where: bonds (distance) C4'-P energy: -42.283 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -51.647 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -53.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -631.436025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.436025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.436025 (E_RNA) where: Base-Base interactions energy: -410.339 where: short stacking energy: -192.346 Base-Backbone interact. energy: -0.170 local terms energy: -220.927519 where: bonds (distance) C4'-P energy: -48.546 bonds (distance) P-C4' energy: -42.203 flat angles C4'-P-C4' energy: -42.855 flat angles P-C4'-P energy: -32.757 tors. eta vs tors. theta energy: -54.566 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: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -648.368133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.368133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.368133 (E_RNA) where: Base-Base interactions energy: -441.926 where: short stacking energy: -189.021 Base-Backbone interact. energy: -1.428 local terms energy: -205.014260 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -41.761 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -46.298 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: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -564.128961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.128961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.128961 (E_RNA) where: Base-Base interactions energy: -390.247 where: short stacking energy: -145.171 Base-Backbone interact. energy: -1.267 local terms energy: -172.614917 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -36.920 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -22.286 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: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -566.982005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.982005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.982005 (E_RNA) where: Base-Base interactions energy: -399.293 where: short stacking energy: -160.768 Base-Backbone interact. energy: 0.965 local terms energy: -168.653959 where: bonds (distance) C4'-P energy: -35.507 bonds (distance) P-C4' energy: -39.140 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -31.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -528.143198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.143198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.143198 (E_RNA) where: Base-Base interactions energy: -352.662 where: short stacking energy: -151.231 Base-Backbone interact. energy: -1.259 local terms energy: -174.222691 where: bonds (distance) C4'-P energy: -39.225 bonds (distance) P-C4' energy: -43.890 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -27.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -221.144217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.144217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.144217 (E_RNA) where: Base-Base interactions energy: -85.551 where: short stacking energy: -63.842 Base-Backbone interact. energy: -0.645 local terms energy: -134.947607 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -35.712 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: 1.989 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: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -230.244435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.244435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.244435 (E_RNA) where: Base-Base interactions energy: -87.539 where: short stacking energy: -53.997 Base-Backbone interact. energy: -0.013 local terms energy: -142.691832 where: bonds (distance) C4'-P energy: -33.945 bonds (distance) P-C4' energy: -40.099 flat angles C4'-P-C4' energy: -40.340 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -1.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -769.505021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.505021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.505021 (E_RNA) where: Base-Base interactions energy: -531.206 where: short stacking energy: -224.518 Base-Backbone interact. energy: -2.219 local terms energy: -236.079456 where: bonds (distance) C4'-P energy: -49.602 bonds (distance) P-C4' energy: -43.008 flat angles C4'-P-C4' energy: -48.328 flat angles P-C4'-P energy: -33.285 tors. eta vs tors. theta energy: -61.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -735.032846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.032846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.032846 (E_RNA) where: Base-Base interactions energy: -504.297 where: short stacking energy: -205.260 Base-Backbone interact. energy: -0.558 local terms energy: -230.177776 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -44.467 flat angles C4'-P-C4' energy: -47.584 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -61.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -686.744525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.744525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.744525 (E_RNA) where: Base-Base interactions energy: -455.064 where: short stacking energy: -190.417 Base-Backbone interact. energy: -0.753 local terms energy: -230.927637 where: bonds (distance) C4'-P energy: -45.548 bonds (distance) P-C4' energy: -48.840 flat angles C4'-P-C4' energy: -44.894 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -61.676 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: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -670.587429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.587429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.587429 (E_RNA) where: Base-Base interactions energy: -469.923 where: short stacking energy: -184.211 Base-Backbone interact. energy: -0.622 local terms energy: -200.042252 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -44.378 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -49.300 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: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -606.918684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.918684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.918684 (E_RNA) where: Base-Base interactions energy: -386.752 where: short stacking energy: -172.566 Base-Backbone interact. energy: -0.687 local terms energy: -219.480551 where: bonds (distance) C4'-P energy: -44.886 bonds (distance) P-C4' energy: -41.400 flat angles C4'-P-C4' energy: -49.199 flat angles P-C4'-P energy: -34.859 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -531.678148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.678148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.678148 (E_RNA) where: Base-Base interactions energy: -366.956 where: short stacking energy: -155.548 Base-Backbone interact. energy: -1.222 local terms energy: -163.500223 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -36.570 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -42.678 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: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -543.457059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.457059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.457059 (E_RNA) where: Base-Base interactions energy: -374.919 where: short stacking energy: -129.595 Base-Backbone interact. energy: -1.642 local terms energy: -166.895767 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -38.059 flat angles C4'-P-C4' energy: -46.179 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -20.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -518.965193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.965193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.965193 (E_RNA) where: Base-Base interactions energy: -337.005 where: short stacking energy: -146.096 Base-Backbone interact. energy: -1.705 local terms energy: -180.255424 where: bonds (distance) C4'-P energy: -37.774 bonds (distance) P-C4' energy: -34.304 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -31.578 tors. eta vs tors. theta energy: -33.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -231.297163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.297163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.297163 (E_RNA) where: Base-Base interactions energy: -91.181 where: short stacking energy: -87.464 Base-Backbone interact. energy: 1.292 local terms energy: -141.408220 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -41.581 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -13.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -205.911270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.911270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.911270 (E_RNA) where: Base-Base interactions energy: -78.407 where: short stacking energy: -49.728 Base-Backbone interact. energy: -0.115 local terms energy: -127.389169 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -42.233 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: 1.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -756.854951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.854951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.854951 (E_RNA) where: Base-Base interactions energy: -521.149 where: short stacking energy: -206.976 Base-Backbone interact. energy: -2.265 local terms energy: -233.440639 where: bonds (distance) C4'-P energy: -45.462 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -49.374 flat angles P-C4'-P energy: -36.442 tors. eta vs tors. theta energy: -58.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -726.172612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.172612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.172612 (E_RNA) where: Base-Base interactions energy: -492.964 where: short stacking energy: -199.704 Base-Backbone interact. energy: 0.032 local terms energy: -233.240494 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -46.007 flat angles C4'-P-C4' energy: -52.074 flat angles P-C4'-P energy: -40.729 tors. eta vs tors. theta energy: -56.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -693.512922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.512922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.512922 (E_RNA) where: Base-Base interactions energy: -487.675 where: short stacking energy: -203.196 Base-Backbone interact. energy: -0.517 local terms energy: -205.320794 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -45.327 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -53.245 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: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -668.313681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.313681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.313681 (E_RNA) where: Base-Base interactions energy: -466.186 where: short stacking energy: -207.256 Base-Backbone interact. energy: 1.394 local terms energy: -203.521392 where: bonds (distance) C4'-P energy: -35.564 bonds (distance) P-C4' energy: -43.528 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -57.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -587.787157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.787157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.787157 (E_RNA) where: Base-Base interactions energy: -397.126 where: short stacking energy: -164.194 Base-Backbone interact. energy: -0.883 local terms energy: -189.778424 where: bonds (distance) C4'-P energy: -39.064 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -45.109 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -566.009585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.009585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.009585 (E_RNA) where: Base-Base interactions energy: -367.678 where: short stacking energy: -170.374 Base-Backbone interact. energy: -0.218 local terms energy: -198.112636 where: bonds (distance) C4'-P energy: -39.259 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -43.361 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -43.087 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: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -546.320746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.320746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.320746 (E_RNA) where: Base-Base interactions energy: -355.952 where: short stacking energy: -158.597 Base-Backbone interact. energy: 0.272 local terms energy: -190.639894 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -46.142 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -39.283 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: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -500.790153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.790153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.790153 (E_RNA) where: Base-Base interactions energy: -347.944 where: short stacking energy: -150.291 Base-Backbone interact. energy: 0.423 local terms energy: -153.269231 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -38.034 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -20.235 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: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -206.226195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.226195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.226195 (E_RNA) where: Base-Base interactions energy: -80.901 where: short stacking energy: -69.435 Base-Backbone interact. energy: -0.596 local terms energy: -124.729329 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: 3.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -206.889396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.889396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.889396 (E_RNA) where: Base-Base interactions energy: -77.713 where: short stacking energy: -60.161 Base-Backbone interact. energy: 0.100 local terms energy: -129.276221 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -35.578 flat angles C4'-P-C4' energy: -38.233 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: 4.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -762.382318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.382318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.382318 (E_RNA) where: Base-Base interactions energy: -524.910 where: short stacking energy: -215.878 Base-Backbone interact. energy: -0.411 local terms energy: -237.061731 where: bonds (distance) C4'-P energy: -40.828 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -44.571 flat angles P-C4'-P energy: -38.257 tors. eta vs tors. theta energy: -66.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -735.229965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.229965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.229965 (E_RNA) where: Base-Base interactions energy: -507.896 where: short stacking energy: -203.086 Base-Backbone interact. energy: -0.587 local terms energy: -226.746997 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -46.578 flat angles C4'-P-C4' energy: -47.453 flat angles P-C4'-P energy: -36.139 tors. eta vs tors. theta energy: -57.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -679.755996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.755996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.755996 (E_RNA) where: Base-Base interactions energy: -458.735 where: short stacking energy: -192.353 Base-Backbone interact. energy: -0.347 local terms energy: -220.674116 where: bonds (distance) C4'-P energy: -38.012 bonds (distance) P-C4' energy: -48.439 flat angles C4'-P-C4' energy: -43.768 flat angles P-C4'-P energy: -34.276 tors. eta vs tors. theta energy: -56.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -675.978256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.978256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.978256 (E_RNA) where: Base-Base interactions energy: -461.863 where: short stacking energy: -184.253 Base-Backbone interact. energy: -0.200 local terms energy: -213.914695 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -43.454 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -51.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -584.283049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.283049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.283049 (E_RNA) where: Base-Base interactions energy: -399.072 where: short stacking energy: -184.937 Base-Backbone interact. energy: -0.504 local terms energy: -184.707475 where: bonds (distance) C4'-P energy: -34.408 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -37.561 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -46.393 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: 125 Temperature: 1.150000 Total energy: -595.925936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.925936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.925936 (E_RNA) where: Base-Base interactions energy: -401.102 where: short stacking energy: -175.867 Base-Backbone interact. energy: -0.152 local terms energy: -194.672273 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -37.685 flat angles C4'-P-C4' energy: -45.281 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -41.478 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: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -495.378295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.378295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.378295 (E_RNA) where: Base-Base interactions energy: -321.655 where: short stacking energy: -129.183 Base-Backbone interact. energy: -2.520 local terms energy: -171.202853 where: bonds (distance) C4'-P energy: -46.124 bonds (distance) P-C4' energy: -37.871 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -24.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -487.950567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.950567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.950567 (E_RNA) where: Base-Base interactions energy: -335.649 where: short stacking energy: -148.771 Base-Backbone interact. energy: -0.538 local terms energy: -151.764250 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -37.317 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -26.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -217.828389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.828389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.828389 (E_RNA) where: Base-Base interactions energy: -79.370 where: short stacking energy: -45.489 Base-Backbone interact. energy: 0.313 local terms energy: -138.771594 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -37.221 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: 1.683 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: 125 Temperature: 1.350000 Total energy: -203.555446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.555446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.555446 (E_RNA) where: Base-Base interactions energy: -77.146 where: short stacking energy: -68.445 Base-Backbone interact. energy: -0.518 local terms energy: -125.891090 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -43.543 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: 5.954 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: 1, replica: 10 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -773.121133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.121133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.121133 (E_RNA) where: Base-Base interactions energy: -539.115 where: short stacking energy: -227.432 Base-Backbone interact. energy: 0.129 local terms energy: -234.135255 where: bonds (distance) C4'-P energy: -45.250 bonds (distance) P-C4' energy: -47.519 flat angles C4'-P-C4' energy: -49.181 flat angles P-C4'-P energy: -31.791 tors. eta vs tors. theta energy: -60.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -762.567238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.567238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.567238 (E_RNA) where: Base-Base interactions energy: -523.204 where: short stacking energy: -233.832 Base-Backbone interact. energy: 0.280 local terms energy: -239.642641 where: bonds (distance) C4'-P energy: -48.165 bonds (distance) P-C4' energy: -45.550 flat angles C4'-P-C4' energy: -54.595 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -66.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -689.498290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.498290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.498290 (E_RNA) where: Base-Base interactions energy: -466.494 where: short stacking energy: -201.093 Base-Backbone interact. energy: 0.634 local terms energy: -223.638623 where: bonds (distance) C4'-P energy: -43.149 bonds (distance) P-C4' energy: -49.944 flat angles C4'-P-C4' energy: -48.264 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -50.810 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: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -658.384322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.384322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.384322 (E_RNA) where: Base-Base interactions energy: -444.269 where: short stacking energy: -182.344 Base-Backbone interact. energy: 1.676 local terms energy: -215.791967 where: bonds (distance) C4'-P energy: -42.581 bonds (distance) P-C4' energy: -48.660 flat angles C4'-P-C4' energy: -37.975 flat angles P-C4'-P energy: -35.828 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -609.075163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.075163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.075163 (E_RNA) where: Base-Base interactions energy: -411.555 where: short stacking energy: -172.310 Base-Backbone interact. energy: -0.552 local terms energy: -196.967839 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -44.725 flat angles P-C4'-P energy: -29.275 tors. eta vs tors. theta energy: -44.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -583.609808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.609808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.609808 (E_RNA) where: Base-Base interactions energy: -402.635 where: short stacking energy: -165.461 Base-Backbone interact. energy: -0.215 local terms energy: -180.760534 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -40.083 flat angles C4'-P-C4' energy: -45.934 flat angles P-C4'-P energy: -30.443 tors. eta vs tors. theta energy: -32.855 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: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -511.781753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.781753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.781753 (E_RNA) where: Base-Base interactions energy: -333.305 where: short stacking energy: -143.685 Base-Backbone interact. energy: -1.901 local terms energy: -176.576292 where: bonds (distance) C4'-P energy: -43.349 bonds (distance) P-C4' energy: -42.303 flat angles C4'-P-C4' energy: -48.456 flat angles P-C4'-P energy: -19.167 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: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -500.860319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.860319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.860319 (E_RNA) where: Base-Base interactions energy: -337.203 where: short stacking energy: -131.619 Base-Backbone interact. energy: -0.182 local terms energy: -163.475042 where: bonds (distance) C4'-P energy: -35.657 bonds (distance) P-C4' energy: -50.453 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -20.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -218.652859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.652859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.652859 (E_RNA) where: Base-Base interactions energy: -93.677 where: short stacking energy: -81.224 Base-Backbone interact. energy: -0.257 local terms energy: -124.719559 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -34.742 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: 2.507 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: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -246.745243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.745243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.745243 (E_RNA) where: Base-Base interactions energy: -101.243 where: short stacking energy: -87.880 Base-Backbone interact. energy: -0.157 local terms energy: -145.345199 where: bonds (distance) C4'-P energy: -45.306 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -42.974 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -15.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -766.884867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.884867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.884867 (E_RNA) where: Base-Base interactions energy: -523.400 where: short stacking energy: -209.385 Base-Backbone interact. energy: -0.667 local terms energy: -242.817152 where: bonds (distance) C4'-P energy: -47.078 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -52.222 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -65.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -764.559378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.559378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.559378 (E_RNA) where: Base-Base interactions energy: -536.156 where: short stacking energy: -225.299 Base-Backbone interact. energy: 2.157 local terms energy: -230.560719 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -53.193 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -65.164 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: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -688.089981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.089981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.089981 (E_RNA) where: Base-Base interactions energy: -474.160 where: short stacking energy: -186.980 Base-Backbone interact. energy: -0.641 local terms energy: -213.289093 where: bonds (distance) C4'-P energy: -35.442 bonds (distance) P-C4' energy: -47.745 flat angles C4'-P-C4' energy: -49.376 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -49.913 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: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -674.896978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.896978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.896978 (E_RNA) where: Base-Base interactions energy: -453.111 where: short stacking energy: -195.157 Base-Backbone interact. energy: -0.317 local terms energy: -221.469013 where: bonds (distance) C4'-P energy: -44.787 bonds (distance) P-C4' energy: -46.074 flat angles C4'-P-C4' energy: -50.272 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -52.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -615.905747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.905747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.905747 (E_RNA) where: Base-Base interactions energy: -417.792 where: short stacking energy: -197.869 Base-Backbone interact. energy: -0.046 local terms energy: -198.067742 where: bonds (distance) C4'-P energy: -41.371 bonds (distance) P-C4' energy: -48.420 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -52.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -587.524280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.524280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.524280 (E_RNA) where: Base-Base interactions energy: -401.331 where: short stacking energy: -176.008 Base-Backbone interact. energy: -0.639 local terms energy: -185.553656 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -41.718 flat angles P-C4'-P energy: -30.634 tors. eta vs tors. theta energy: -44.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -475.921456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.921456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.921456 (E_RNA) where: Base-Base interactions energy: -303.594 where: short stacking energy: -133.761 Base-Backbone interact. energy: -2.334 local terms energy: -169.993432 where: bonds (distance) C4'-P energy: -45.539 bonds (distance) P-C4' energy: -43.776 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -15.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -483.031739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.031739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.031739 (E_RNA) where: Base-Base interactions energy: -324.612 where: short stacking energy: -138.752 Base-Backbone interact. energy: -0.594 local terms energy: -157.825746 where: bonds (distance) C4'-P energy: -40.747 bonds (distance) P-C4' energy: -37.168 flat angles C4'-P-C4' energy: -36.280 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -25.045 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: 9, replica: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -284.053064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.053064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.053064 (E_RNA) where: Base-Base interactions energy: -129.768 where: short stacking energy: -101.497 Base-Backbone interact. energy: 0.042 local terms energy: -154.327046 where: bonds (distance) C4'-P energy: -34.114 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -41.536 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -15.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -198.070432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.070432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.070432 (E_RNA) where: Base-Base interactions energy: -75.908 where: short stacking energy: -69.208 Base-Backbone interact. energy: -1.007 local terms energy: -121.156145 where: bonds (distance) C4'-P energy: -41.656 bonds (distance) P-C4' energy: -35.053 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: 1.128 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: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -761.989188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.989188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.989188 (E_RNA) where: Base-Base interactions energy: -520.469 where: short stacking energy: -226.778 Base-Backbone interact. energy: -1.180 local terms energy: -240.340741 where: bonds (distance) C4'-P energy: -38.685 bonds (distance) P-C4' energy: -50.403 flat angles C4'-P-C4' energy: -50.948 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -70.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -749.778053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.778053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.778053 (E_RNA) where: Base-Base interactions energy: -518.028 where: short stacking energy: -213.965 Base-Backbone interact. energy: -0.157 local terms energy: -231.593097 where: bonds (distance) C4'-P energy: -41.084 bonds (distance) P-C4' energy: -38.927 flat angles C4'-P-C4' energy: -51.687 flat angles P-C4'-P energy: -36.427 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: 3, replica: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -682.174759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.174759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.174759 (E_RNA) where: Base-Base interactions energy: -458.965 where: short stacking energy: -188.069 Base-Backbone interact. energy: -0.765 local terms energy: -222.444823 where: bonds (distance) C4'-P energy: -48.944 bonds (distance) P-C4' energy: -47.560 flat angles C4'-P-C4' energy: -49.238 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -649.287454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.287454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.287454 (E_RNA) where: Base-Base interactions energy: -443.056 where: short stacking energy: -185.603 Base-Backbone interact. energy: -0.898 local terms energy: -205.333317 where: bonds (distance) C4'-P energy: -42.604 bonds (distance) P-C4' energy: -37.842 flat angles C4'-P-C4' energy: -40.499 flat angles P-C4'-P energy: -34.032 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -638.958708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.958708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.958708 (E_RNA) where: Base-Base interactions energy: -423.656 where: short stacking energy: -173.636 Base-Backbone interact. energy: -0.690 local terms energy: -214.612801 where: bonds (distance) C4'-P energy: -40.164 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -51.099 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -52.793 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: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -621.624432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.624432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.624432 (E_RNA) where: Base-Base interactions energy: -417.878 where: short stacking energy: -188.103 Base-Backbone interact. energy: -0.562 local terms energy: -203.183980 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -38.508 flat angles C4'-P-C4' energy: -39.059 flat angles P-C4'-P energy: -32.266 tors. eta vs tors. theta energy: -50.128 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: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -514.507842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.507842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.507842 (E_RNA) where: Base-Base interactions energy: -344.480 where: short stacking energy: -145.844 Base-Backbone interact. energy: -0.752 local terms energy: -169.275934 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -39.543 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -34.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -432.172972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.172972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.172972 (E_RNA) where: Base-Base interactions energy: -288.952 where: short stacking energy: -116.193 Base-Backbone interact. energy: -0.592 local terms energy: -142.629117 where: bonds (distance) C4'-P energy: -37.751 bonds (distance) P-C4' energy: -40.228 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -12.649 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: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -217.467536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.467536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.467536 (E_RNA) where: Base-Base interactions energy: -73.001 where: short stacking energy: -63.473 Base-Backbone interact. energy: 0.452 local terms energy: -144.918627 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -43.653 flat angles C4'-P-C4' energy: -38.919 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: 7.284 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: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -185.187807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.187807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.187807 (E_RNA) where: Base-Base interactions energy: -58.740 where: short stacking energy: -56.335 Base-Backbone interact. energy: -0.641 local terms energy: -125.806492 where: bonds (distance) C4'-P energy: -46.160 bonds (distance) P-C4' energy: -40.222 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: 8.970 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: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -769.076320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.076320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.076320 (E_RNA) where: Base-Base interactions energy: -533.871 where: short stacking energy: -219.316 Base-Backbone interact. energy: -0.415 local terms energy: -234.790472 where: bonds (distance) C4'-P energy: -49.834 bonds (distance) P-C4' energy: -46.420 flat angles C4'-P-C4' energy: -45.724 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -61.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -748.680684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.680684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.680684 (E_RNA) where: Base-Base interactions energy: -525.034 where: short stacking energy: -224.121 Base-Backbone interact. energy: -0.836 local terms energy: -222.810748 where: bonds (distance) C4'-P energy: -37.338 bonds (distance) P-C4' energy: -44.921 flat angles C4'-P-C4' energy: -44.957 flat angles P-C4'-P energy: -30.157 tors. eta vs tors. theta energy: -65.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -680.025156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.025156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.025156 (E_RNA) where: Base-Base interactions energy: -465.287 where: short stacking energy: -198.854 Base-Backbone interact. energy: -0.647 local terms energy: -214.091553 where: bonds (distance) C4'-P energy: -42.014 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -49.371 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -50.150 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: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -672.880654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.880654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.880654 (E_RNA) where: Base-Base interactions energy: -457.514 where: short stacking energy: -204.009 Base-Backbone interact. energy: -0.188 local terms energy: -215.178966 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -43.291 flat angles C4'-P-C4' energy: -48.652 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -60.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -619.308997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.308997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.308997 (E_RNA) where: Base-Base interactions energy: -401.775 where: short stacking energy: -174.826 Base-Backbone interact. energy: 0.518 local terms energy: -218.052189 where: bonds (distance) C4'-P energy: -42.173 bonds (distance) P-C4' energy: -48.605 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -37.634 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -626.287325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.287325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.287325 (E_RNA) where: Base-Base interactions energy: -426.201 where: short stacking energy: -181.139 Base-Backbone interact. energy: -0.438 local terms energy: -199.647660 where: bonds (distance) C4'-P energy: -33.380 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -48.399 flat angles P-C4'-P energy: -21.987 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: 7, replica: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -510.340749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.340749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.340749 (E_RNA) where: Base-Base interactions energy: -349.811 where: short stacking energy: -140.536 Base-Backbone interact. energy: -0.285 local terms energy: -160.244814 where: bonds (distance) C4'-P energy: -36.427 bonds (distance) P-C4' energy: -34.982 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -24.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -440.268826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.268826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.268826 (E_RNA) where: Base-Base interactions energy: -296.036 where: short stacking energy: -130.088 Base-Backbone interact. energy: -1.157 local terms energy: -143.075064 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -15.310 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: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -220.587223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.587223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.587223 (E_RNA) where: Base-Base interactions energy: -76.295 where: short stacking energy: -72.396 Base-Backbone interact. energy: 0.625 local terms energy: -144.916967 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: 0.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -198.223451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.223451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.223451 (E_RNA) where: Base-Base interactions energy: -73.105 where: short stacking energy: -57.823 Base-Backbone interact. energy: 0.279 local terms energy: -125.397806 where: bonds (distance) C4'-P energy: -44.985 bonds (distance) P-C4' energy: -34.345 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: 5.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -747.270709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.270709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.270709 (E_RNA) where: Base-Base interactions energy: -510.947 where: short stacking energy: -202.759 Base-Backbone interact. energy: -0.720 local terms energy: -235.604226 where: bonds (distance) C4'-P energy: -41.489 bonds (distance) P-C4' energy: -47.813 flat angles C4'-P-C4' energy: -48.665 flat angles P-C4'-P energy: -37.598 tors. eta vs tors. theta energy: -60.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -732.587745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.587745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.587745 (E_RNA) where: Base-Base interactions energy: -491.623 where: short stacking energy: -218.524 Base-Backbone interact. energy: -0.519 local terms energy: -240.445332 where: bonds (distance) C4'-P energy: -49.604 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -50.751 flat angles P-C4'-P energy: -40.202 tors. eta vs tors. theta energy: -62.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -702.822369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.822369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.822369 (E_RNA) where: Base-Base interactions energy: -470.766 where: short stacking energy: -213.756 Base-Backbone interact. energy: -0.191 local terms energy: -231.865499 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -49.055 flat angles C4'-P-C4' energy: -44.586 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -60.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -653.128758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.128758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.128758 (E_RNA) where: Base-Base interactions energy: -462.863 where: short stacking energy: -195.199 Base-Backbone interact. energy: 2.374 local terms energy: -192.640125 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -41.878 flat angles C4'-P-C4' energy: -41.028 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -48.639 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: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -654.600189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.600189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.600189 (E_RNA) where: Base-Base interactions energy: -447.254 where: short stacking energy: -202.324 Base-Backbone interact. energy: -0.591 local terms energy: -206.754671 where: bonds (distance) C4'-P energy: -40.021 bonds (distance) P-C4' energy: -37.537 flat angles C4'-P-C4' energy: -45.505 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -55.470 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: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -593.865502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.865502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.865502 (E_RNA) where: Base-Base interactions energy: -390.276 where: short stacking energy: -171.340 Base-Backbone interact. energy: -0.318 local terms energy: -203.271258 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -46.167 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -512.100059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.100059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.100059 (E_RNA) where: Base-Base interactions energy: -341.931 where: short stacking energy: -133.371 Base-Backbone interact. energy: -1.424 local terms energy: -168.744732 where: bonds (distance) C4'-P energy: -43.991 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -45.316 flat angles P-C4'-P energy: -15.936 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: 8, replica: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -418.437047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.437047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.437047 (E_RNA) where: Base-Base interactions energy: -261.268 where: short stacking energy: -118.670 Base-Backbone interact. energy: 1.441 local terms energy: -158.610364 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -44.388 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -20.132 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: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -213.856941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.856941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.856941 (E_RNA) where: Base-Base interactions energy: -81.684 where: short stacking energy: -51.269 Base-Backbone interact. energy: 2.681 local terms energy: -134.853149 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -35.579 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -28.127 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: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -205.942678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.942678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.942678 (E_RNA) where: Base-Base interactions energy: -80.603 where: short stacking energy: -68.488 Base-Backbone interact. energy: -0.641 local terms energy: -124.699200 where: bonds (distance) C4'-P energy: -39.175 bonds (distance) P-C4' energy: -41.622 flat angles C4'-P-C4' energy: -37.393 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: 9.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -763.016608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.016608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.016608 (E_RNA) where: Base-Base interactions energy: -516.238 where: short stacking energy: -237.432 Base-Backbone interact. energy: -0.748 local terms energy: -246.030421 where: bonds (distance) C4'-P energy: -40.483 bonds (distance) P-C4' energy: -51.422 flat angles C4'-P-C4' energy: -50.397 flat angles P-C4'-P energy: -34.424 tors. eta vs tors. theta energy: -69.304 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: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -761.716002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.716002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.716002 (E_RNA) where: Base-Base interactions energy: -536.104 where: short stacking energy: -229.778 Base-Backbone interact. energy: -0.111 local terms energy: -225.500952 where: bonds (distance) C4'-P energy: -35.815 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -50.910 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -59.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -665.605583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.605583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.605583 (E_RNA) where: Base-Base interactions energy: -438.502 where: short stacking energy: -188.099 Base-Backbone interact. energy: 3.572 local terms energy: -230.675226 where: bonds (distance) C4'-P energy: -43.214 bonds (distance) P-C4' energy: -52.053 flat angles C4'-P-C4' energy: -50.302 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -54.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -665.650751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.650751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.650751 (E_RNA) where: Base-Base interactions energy: -458.851 where: short stacking energy: -194.832 Base-Backbone interact. energy: -0.284 local terms energy: -206.515768 where: bonds (distance) C4'-P energy: -35.863 bonds (distance) P-C4' energy: -38.498 flat angles C4'-P-C4' energy: -46.918 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -52.872 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: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -651.030792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.030792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.030792 (E_RNA) where: Base-Base interactions energy: -454.994 where: short stacking energy: -189.681 Base-Backbone interact. energy: 0.436 local terms energy: -196.472829 where: bonds (distance) C4'-P energy: -33.890 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -41.770 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -45.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -596.143239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.143239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.143239 (E_RNA) where: Base-Base interactions energy: -396.580 where: short stacking energy: -173.092 Base-Backbone interact. energy: 1.850 local terms energy: -201.413405 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -47.927 flat angles C4'-P-C4' energy: -45.571 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -48.673 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: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -539.872434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.872434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.872434 (E_RNA) where: Base-Base interactions energy: -358.086 where: short stacking energy: -153.975 Base-Backbone interact. energy: -0.849 local terms energy: -180.937703 where: bonds (distance) C4'-P energy: -43.632 bonds (distance) P-C4' energy: -38.820 flat angles C4'-P-C4' energy: -40.778 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -37.025 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: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -405.006742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.006742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.006742 (E_RNA) where: Base-Base interactions energy: -269.152 where: short stacking energy: -121.359 Base-Backbone interact. energy: -1.029 local terms energy: -134.825991 where: bonds (distance) C4'-P energy: -34.960 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -26.174 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: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -222.003016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.003016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.003016 (E_RNA) where: Base-Base interactions energy: -76.039 where: short stacking energy: -67.158 Base-Backbone interact. energy: 0.091 local terms energy: -146.054597 where: bonds (distance) C4'-P energy: -40.857 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -36.808 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -7.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -195.494865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.494865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.494865 (E_RNA) where: Base-Base interactions energy: -68.375 where: short stacking energy: -58.816 Base-Backbone interact. energy: 0.630 local terms energy: -127.750057 where: bonds (distance) C4'-P energy: -40.492 bonds (distance) P-C4' energy: -48.936 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: 5.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -761.919650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.919650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.919650 (E_RNA) where: Base-Base interactions energy: -512.191 where: short stacking energy: -217.503 Base-Backbone interact. energy: -0.733 local terms energy: -248.995123 where: bonds (distance) C4'-P energy: -41.694 bonds (distance) P-C4' energy: -48.492 flat angles C4'-P-C4' energy: -51.971 flat angles P-C4'-P energy: -41.921 tors. eta vs tors. theta energy: -64.917 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: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -754.420336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.420336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.420336 (E_RNA) where: Base-Base interactions energy: -521.459 where: short stacking energy: -213.847 Base-Backbone interact. energy: -0.904 local terms energy: -232.057946 where: bonds (distance) C4'-P energy: -41.040 bonds (distance) P-C4' energy: -38.644 flat angles C4'-P-C4' energy: -52.160 flat angles P-C4'-P energy: -37.115 tors. eta vs tors. theta energy: -63.100 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: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -738.866016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.866016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.866016 (E_RNA) where: Base-Base interactions energy: -511.250 where: short stacking energy: -213.531 Base-Backbone interact. energy: -1.126 local terms energy: -226.489773 where: bonds (distance) C4'-P energy: -41.103 bonds (distance) P-C4' energy: -41.839 flat angles C4'-P-C4' energy: -48.871 flat angles P-C4'-P energy: -33.176 tors. eta vs tors. theta energy: -61.501 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: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -649.283788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.283788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.283788 (E_RNA) where: Base-Base interactions energy: -453.646 where: short stacking energy: -197.770 Base-Backbone interact. energy: -1.033 local terms energy: -194.604671 where: bonds (distance) C4'-P energy: -35.115 bonds (distance) P-C4' energy: -40.077 flat angles C4'-P-C4' energy: -41.567 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -53.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -642.655079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.655079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.655079 (E_RNA) where: Base-Base interactions energy: -437.616 where: short stacking energy: -175.724 Base-Backbone interact. energy: -0.670 local terms energy: -204.368923 where: bonds (distance) C4'-P energy: -38.049 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -43.574 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -44.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -593.383825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.383825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.383825 (E_RNA) where: Base-Base interactions energy: -390.051 where: short stacking energy: -185.368 Base-Backbone interact. energy: 1.786 local terms energy: -205.118962 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -46.806 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -523.915841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.915841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.915841 (E_RNA) where: Base-Base interactions energy: -341.664 where: short stacking energy: -153.501 Base-Backbone interact. energy: 0.246 local terms energy: -182.497543 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -42.026 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -42.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -389.361863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.361863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.361863 (E_RNA) where: Base-Base interactions energy: -241.900 where: short stacking energy: -122.698 Base-Backbone interact. energy: -2.175 local terms energy: -145.286918 where: bonds (distance) C4'-P energy: -35.601 bonds (distance) P-C4' energy: -37.811 flat angles C4'-P-C4' energy: -38.207 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -17.813 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: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -224.990348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.990348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.990348 (E_RNA) where: Base-Base interactions energy: -87.988 where: short stacking energy: -69.678 Base-Backbone interact. energy: -0.921 local terms energy: -136.081994 where: bonds (distance) C4'-P energy: -37.871 bonds (distance) P-C4' energy: -36.693 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -4.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -210.845908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.845908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.845908 (E_RNA) where: Base-Base interactions energy: -78.768 where: short stacking energy: -75.975 Base-Backbone interact. energy: -0.762 local terms energy: -131.315342 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -39.671 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -4.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -749.544621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.544621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.544621 (E_RNA) where: Base-Base interactions energy: -514.836 where: short stacking energy: -228.613 Base-Backbone interact. energy: -1.731 local terms energy: -232.977963 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -51.249 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -65.636 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: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -743.893163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.893163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.893163 (E_RNA) where: Base-Base interactions energy: -510.045 where: short stacking energy: -221.158 Base-Backbone interact. energy: -0.809 local terms energy: -233.038963 where: bonds (distance) C4'-P energy: -51.501 bonds (distance) P-C4' energy: -48.762 flat angles C4'-P-C4' energy: -47.376 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -60.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -718.598777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.598777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.598777 (E_RNA) where: Base-Base interactions energy: -488.803 where: short stacking energy: -200.395 Base-Backbone interact. energy: -0.662 local terms energy: -229.133851 where: bonds (distance) C4'-P energy: -42.679 bonds (distance) P-C4' energy: -40.695 flat angles C4'-P-C4' energy: -44.242 flat angles P-C4'-P energy: -34.932 tors. eta vs tors. theta energy: -66.587 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: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -674.360658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.360658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.360658 (E_RNA) where: Base-Base interactions energy: -451.051 where: short stacking energy: -200.876 Base-Backbone interact. energy: -0.665 local terms energy: -222.644201 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -52.001 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -58.988 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: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -654.803220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.803220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.803220 (E_RNA) where: Base-Base interactions energy: -446.010 where: short stacking energy: -188.063 Base-Backbone interact. energy: -2.303 local terms energy: -206.490459 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -46.040 flat angles C4'-P-C4' energy: -39.669 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -609.411874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.411874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.411874 (E_RNA) where: Base-Base interactions energy: -397.664 where: short stacking energy: -180.849 Base-Backbone interact. energy: -0.398 local terms energy: -211.350094 where: bonds (distance) C4'-P energy: -37.580 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -49.029 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -54.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -512.674732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.674732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.674732 (E_RNA) where: Base-Base interactions energy: -335.825 where: short stacking energy: -148.141 Base-Backbone interact. energy: 0.401 local terms energy: -177.251527 where: bonds (distance) C4'-P energy: -41.558 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -31.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -377.810766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.810766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.810766 (E_RNA) where: Base-Base interactions energy: -217.512 where: short stacking energy: -99.336 Base-Backbone interact. energy: 1.392 local terms energy: -161.690083 where: bonds (distance) C4'-P energy: -34.614 bonds (distance) P-C4' energy: -43.772 flat angles C4'-P-C4' energy: -38.359 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -19.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -219.997971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.997971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.997971 (E_RNA) where: Base-Base interactions energy: -92.139 where: short stacking energy: -82.311 Base-Backbone interact. energy: -0.292 local terms energy: -127.566125 where: bonds (distance) C4'-P energy: -37.210 bonds (distance) P-C4' energy: -39.533 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: 5.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -197.035026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.035026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.035026 (E_RNA) where: Base-Base interactions energy: -67.633 where: short stacking energy: -50.943 Base-Backbone interact. energy: -1.285 local terms energy: -128.117572 where: bonds (distance) C4'-P energy: -40.780 bonds (distance) P-C4' energy: -43.345 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: 5.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -755.865939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.865939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.865939 (E_RNA) where: Base-Base interactions energy: -508.739 where: short stacking energy: -239.198 Base-Backbone interact. energy: -1.071 local terms energy: -246.056681 where: bonds (distance) C4'-P energy: -47.812 bonds (distance) P-C4' energy: -49.697 flat angles C4'-P-C4' energy: -48.076 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -65.340 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: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -738.940500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.940500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.940500 (E_RNA) where: Base-Base interactions energy: -509.307 where: short stacking energy: -214.704 Base-Backbone interact. energy: -0.650 local terms energy: -228.983402 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -45.399 flat angles C4'-P-C4' energy: -46.101 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -63.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -720.139683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.139683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.139683 (E_RNA) where: Base-Base interactions energy: -488.804 where: short stacking energy: -216.130 Base-Backbone interact. energy: -0.689 local terms energy: -230.646504 where: bonds (distance) C4'-P energy: -39.957 bonds (distance) P-C4' energy: -50.498 flat angles C4'-P-C4' energy: -47.343 flat angles P-C4'-P energy: -33.613 tors. eta vs tors. theta energy: -59.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -649.255445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.255445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.255445 (E_RNA) where: Base-Base interactions energy: -442.824 where: short stacking energy: -205.122 Base-Backbone interact. energy: -0.595 local terms energy: -205.836477 where: bonds (distance) C4'-P energy: -34.857 bonds (distance) P-C4' energy: -38.049 flat angles C4'-P-C4' energy: -40.275 flat angles P-C4'-P energy: -34.550 tors. eta vs tors. theta energy: -58.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -629.576078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.576078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.576078 (E_RNA) where: Base-Base interactions energy: -442.931 where: short stacking energy: -178.423 Base-Backbone interact. energy: 1.266 local terms energy: -187.911344 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -43.662 flat angles C4'-P-C4' energy: -46.987 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -36.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -599.776703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.776703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.776703 (E_RNA) where: Base-Base interactions energy: -393.894 where: short stacking energy: -174.604 Base-Backbone interact. energy: -1.001 local terms energy: -204.882163 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -43.307 flat angles C4'-P-C4' energy: -46.314 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -487.308823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.308823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.308823 (E_RNA) where: Base-Base interactions energy: -304.341 where: short stacking energy: -134.672 Base-Backbone interact. energy: -1.439 local terms energy: -181.528910 where: bonds (distance) C4'-P energy: -45.904 bonds (distance) P-C4' energy: -37.889 flat angles C4'-P-C4' energy: -40.940 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -27.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -353.282434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.282434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.282434 (E_RNA) where: Base-Base interactions energy: -211.148 where: short stacking energy: -102.786 Base-Backbone interact. energy: 6.231 local terms energy: -148.365467 where: bonds (distance) C4'-P energy: -35.651 bonds (distance) P-C4' energy: -37.710 flat angles C4'-P-C4' energy: -45.208 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -6.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -223.672671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.672671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.672671 (E_RNA) where: Base-Base interactions energy: -93.780 where: short stacking energy: -69.043 Base-Backbone interact. energy: -0.662 local terms energy: -129.230611 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -42.000 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: 1.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -269.036699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.036699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.036699 (E_RNA) where: Base-Base interactions energy: -136.785 where: short stacking energy: -77.679 Base-Backbone interact. energy: 2.697 local terms energy: -134.949513 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -42.702 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: 3.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -752.552494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.552494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.552494 (E_RNA) where: Base-Base interactions energy: -513.017 where: short stacking energy: -222.162 Base-Backbone interact. energy: -1.063 local terms energy: -238.472799 where: bonds (distance) C4'-P energy: -51.412 bonds (distance) P-C4' energy: -53.862 flat angles C4'-P-C4' energy: -46.018 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -62.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -736.028551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.028551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.028551 (E_RNA) where: Base-Base interactions energy: -500.536 where: short stacking energy: -203.388 Base-Backbone interact. energy: -1.077 local terms energy: -234.415270 where: bonds (distance) C4'-P energy: -49.491 bonds (distance) P-C4' energy: -45.203 flat angles C4'-P-C4' energy: -45.702 flat angles P-C4'-P energy: -36.528 tors. eta vs tors. theta energy: -57.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -743.815114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.815114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.815114 (E_RNA) where: Base-Base interactions energy: -509.747 where: short stacking energy: -212.641 Base-Backbone interact. energy: 0.895 local terms energy: -234.963337 where: bonds (distance) C4'-P energy: -50.540 bonds (distance) P-C4' energy: -54.654 flat angles C4'-P-C4' energy: -42.703 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -64.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -645.109050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.109050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.109050 (E_RNA) where: Base-Base interactions energy: -427.579 where: short stacking energy: -185.305 Base-Backbone interact. energy: -0.842 local terms energy: -216.687731 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -50.990 flat angles C4'-P-C4' energy: -46.671 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -55.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -642.789246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.789246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.789246 (E_RNA) where: Base-Base interactions energy: -442.519 where: short stacking energy: -181.693 Base-Backbone interact. energy: -0.695 local terms energy: -199.575959 where: bonds (distance) C4'-P energy: -38.960 bonds (distance) P-C4' energy: -47.703 flat angles C4'-P-C4' energy: -39.171 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -43.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -601.416610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.416610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.416610 (E_RNA) where: Base-Base interactions energy: -399.409 where: short stacking energy: -191.586 Base-Backbone interact. energy: -0.352 local terms energy: -201.655972 where: bonds (distance) C4'-P energy: -38.314 bonds (distance) P-C4' energy: -38.986 flat angles C4'-P-C4' energy: -44.006 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -53.728 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: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -485.269692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.269692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.269692 (E_RNA) where: Base-Base interactions energy: -311.294 where: short stacking energy: -137.921 Base-Backbone interact. energy: -0.471 local terms energy: -173.504672 where: bonds (distance) C4'-P energy: -40.962 bonds (distance) P-C4' energy: -38.224 flat angles C4'-P-C4' energy: -37.980 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -26.515 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: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -365.510826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.510826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.510826 (E_RNA) where: Base-Base interactions energy: -212.076 where: short stacking energy: -101.917 Base-Backbone interact. energy: -0.933 local terms energy: -152.502161 where: bonds (distance) C4'-P energy: -43.010 bonds (distance) P-C4' energy: -35.363 flat angles C4'-P-C4' energy: -41.001 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -13.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -209.154127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.154127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.154127 (E_RNA) where: Base-Base interactions energy: -95.294 where: short stacking energy: -66.516 Base-Backbone interact. energy: -1.460 local terms energy: -112.400833 where: bonds (distance) C4'-P energy: -42.183 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: 11.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -262.879858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.879858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.879858 (E_RNA) where: Base-Base interactions energy: -142.317 where: short stacking energy: -80.952 Base-Backbone interact. energy: -0.896 local terms energy: -119.666352 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -6.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -767.222516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.222516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.222516 (E_RNA) where: Base-Base interactions energy: -531.330 where: short stacking energy: -228.151 Base-Backbone interact. energy: -1.421 local terms energy: -234.472412 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -46.100 flat angles C4'-P-C4' energy: -45.986 flat angles P-C4'-P energy: -43.108 tors. eta vs tors. theta energy: -62.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -726.041104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.041104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.041104 (E_RNA) where: Base-Base interactions energy: -502.976 where: short stacking energy: -201.421 Base-Backbone interact. energy: -1.657 local terms energy: -221.408513 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -48.211 flat angles P-C4'-P energy: -37.425 tors. eta vs tors. theta energy: -55.386 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: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -763.283616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.283616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.283616 (E_RNA) where: Base-Base interactions energy: -518.623 where: short stacking energy: -238.408 Base-Backbone interact. energy: -1.761 local terms energy: -242.899230 where: bonds (distance) C4'-P energy: -47.159 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -55.031 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -65.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -652.849854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.849854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.849854 (E_RNA) where: Base-Base interactions energy: -443.973 where: short stacking energy: -186.502 Base-Backbone interact. energy: -0.663 local terms energy: -208.213312 where: bonds (distance) C4'-P energy: -33.069 bonds (distance) P-C4' energy: -44.915 flat angles C4'-P-C4' energy: -41.776 flat angles P-C4'-P energy: -31.292 tors. eta vs tors. theta energy: -57.161 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: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -643.482004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.482004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.482004 (E_RNA) where: Base-Base interactions energy: -442.130 where: short stacking energy: -184.401 Base-Backbone interact. energy: -1.324 local terms energy: -200.027794 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -45.304 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -42.150 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: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -591.793853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.793853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.793853 (E_RNA) where: Base-Base interactions energy: -386.697 where: short stacking energy: -172.465 Base-Backbone interact. energy: -0.261 local terms energy: -204.835937 where: bonds (distance) C4'-P energy: -45.094 bonds (distance) P-C4' energy: -46.608 flat angles C4'-P-C4' energy: -41.025 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -42.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -524.125136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.125136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.125136 (E_RNA) where: Base-Base interactions energy: -340.003 where: short stacking energy: -152.635 Base-Backbone interact. energy: 0.045 local terms energy: -184.167381 where: bonds (distance) C4'-P energy: -38.942 bonds (distance) P-C4' energy: -40.787 flat angles C4'-P-C4' energy: -45.684 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -35.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -369.271368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.271368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.271368 (E_RNA) where: Base-Base interactions energy: -216.170 where: short stacking energy: -114.724 Base-Backbone interact. energy: -0.263 local terms energy: -152.838518 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -46.380 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -16.755 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: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -298.024815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.024815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.024815 (E_RNA) where: Base-Base interactions energy: -160.653 where: short stacking energy: -99.909 Base-Backbone interact. energy: 3.367 local terms energy: -140.738262 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -14.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -211.364780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.364780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.364780 (E_RNA) where: Base-Base interactions energy: -78.738 where: short stacking energy: -62.871 Base-Backbone interact. energy: -0.576 local terms energy: -132.050477 where: bonds (distance) C4'-P energy: -43.258 bonds (distance) P-C4' energy: -39.418 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -1.796 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: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -772.202399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.202399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.202399 (E_RNA) where: Base-Base interactions energy: -531.194 where: short stacking energy: -223.408 Base-Backbone interact. energy: -0.607 local terms energy: -240.400860 where: bonds (distance) C4'-P energy: -43.570 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -52.646 flat angles P-C4'-P energy: -38.718 tors. eta vs tors. theta energy: -60.482 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: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -778.564194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.564194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.564194 (E_RNA) where: Base-Base interactions energy: -536.154 where: short stacking energy: -219.231 Base-Backbone interact. energy: -0.912 local terms energy: -241.497656 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -49.395 flat angles C4'-P-C4' energy: -47.961 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -71.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -704.006879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.006879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.006879 (E_RNA) where: Base-Base interactions energy: -478.990 where: short stacking energy: -193.724 Base-Backbone interact. energy: -0.979 local terms energy: -224.037353 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -46.560 flat angles C4'-P-C4' energy: -53.570 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -55.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -659.278231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.278231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.278231 (E_RNA) where: Base-Base interactions energy: -447.148 where: short stacking energy: -188.459 Base-Backbone interact. energy: -1.139 local terms energy: -210.992088 where: bonds (distance) C4'-P energy: -45.043 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -47.564 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -639.162190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.162190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.162190 (E_RNA) where: Base-Base interactions energy: -422.095 where: short stacking energy: -189.241 Base-Backbone interact. energy: -1.098 local terms energy: -215.968968 where: bonds (distance) C4'-P energy: -42.539 bonds (distance) P-C4' energy: -39.223 flat angles C4'-P-C4' energy: -39.466 flat angles P-C4'-P energy: -34.681 tors. eta vs tors. theta energy: -60.059 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: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -609.189252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.189252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.189252 (E_RNA) where: Base-Base interactions energy: -402.540 where: short stacking energy: -193.186 Base-Backbone interact. energy: -0.663 local terms energy: -205.986765 where: bonds (distance) C4'-P energy: -41.814 bonds (distance) P-C4' energy: -43.239 flat angles C4'-P-C4' energy: -42.607 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -54.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -533.223996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.223996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.223996 (E_RNA) where: Base-Base interactions energy: -349.486 where: short stacking energy: -154.207 Base-Backbone interact. energy: -1.039 local terms energy: -182.698893 where: bonds (distance) C4'-P energy: -39.957 bonds (distance) P-C4' energy: -35.817 flat angles C4'-P-C4' energy: -38.011 flat angles P-C4'-P energy: -37.072 tors. eta vs tors. theta energy: -31.841 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: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -343.832762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.832762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.832762 (E_RNA) where: Base-Base interactions energy: -184.440 where: short stacking energy: -99.568 Base-Backbone interact. energy: -0.830 local terms energy: -158.562801 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -19.055 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: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -274.397744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.397744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.397744 (E_RNA) where: Base-Base interactions energy: -130.529 where: short stacking energy: -94.697 Base-Backbone interact. energy: 2.165 local terms energy: -146.033901 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -39.341 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -17.211 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: 137 Temperature: 1.350000 Total energy: -195.291602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.291602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.291602 (E_RNA) where: Base-Base interactions energy: -58.219 where: short stacking energy: -42.764 Base-Backbone interact. energy: -1.356 local terms energy: -135.716585 where: bonds (distance) C4'-P energy: -48.389 bonds (distance) P-C4' energy: -45.126 flat angles C4'-P-C4' energy: -38.483 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: 12.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -785.733272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.733272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.733272 (E_RNA) where: Base-Base interactions energy: -534.007 where: short stacking energy: -230.193 Base-Backbone interact. energy: -1.559 local terms energy: -250.166978 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -47.601 flat angles C4'-P-C4' energy: -56.280 flat angles P-C4'-P energy: -31.349 tors. eta vs tors. theta energy: -66.562 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: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -746.600745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.600745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.600745 (E_RNA) where: Base-Base interactions energy: -507.466 where: short stacking energy: -211.064 Base-Backbone interact. energy: -2.399 local terms energy: -236.735653 where: bonds (distance) C4'-P energy: -49.556 bonds (distance) P-C4' energy: -47.314 flat angles C4'-P-C4' energy: -48.330 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -58.492 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: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -720.154769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.154769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.154769 (E_RNA) where: Base-Base interactions energy: -493.746 where: short stacking energy: -215.545 Base-Backbone interact. energy: -0.410 local terms energy: -225.998614 where: bonds (distance) C4'-P energy: -43.643 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -47.745 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -63.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -636.007108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.007108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.007108 (E_RNA) where: Base-Base interactions energy: -422.061 where: short stacking energy: -175.834 Base-Backbone interact. energy: -0.825 local terms energy: -213.121146 where: bonds (distance) C4'-P energy: -46.699 bonds (distance) P-C4' energy: -40.585 flat angles C4'-P-C4' energy: -47.077 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -46.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -614.437564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.437564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.437564 (E_RNA) where: Base-Base interactions energy: -414.719 where: short stacking energy: -186.352 Base-Backbone interact. energy: -0.060 local terms energy: -199.658423 where: bonds (distance) C4'-P energy: -46.037 bonds (distance) P-C4' energy: -40.517 flat angles C4'-P-C4' energy: -40.254 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -586.590725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.590725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.590725 (E_RNA) where: Base-Base interactions energy: -400.328 where: short stacking energy: -165.421 Base-Backbone interact. energy: 0.227 local terms energy: -186.490212 where: bonds (distance) C4'-P energy: -31.640 bonds (distance) P-C4' energy: -36.228 flat angles C4'-P-C4' energy: -41.446 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -47.589 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: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -526.284470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.284470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.284470 (E_RNA) where: Base-Base interactions energy: -346.689 where: short stacking energy: -157.076 Base-Backbone interact. energy: -0.517 local terms energy: -179.077853 where: bonds (distance) C4'-P energy: -33.730 bonds (distance) P-C4' energy: -44.280 flat angles C4'-P-C4' energy: -46.177 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -37.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -382.670282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.670282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.670282 (E_RNA) where: Base-Base interactions energy: -233.930 where: short stacking energy: -125.129 Base-Backbone interact. energy: -0.224 local terms energy: -148.515943 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -44.816 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -9.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -265.190860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.190860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.190860 (E_RNA) where: Base-Base interactions energy: -118.316 where: short stacking energy: -71.335 Base-Backbone interact. energy: -0.373 local terms energy: -146.502032 where: bonds (distance) C4'-P energy: -34.593 bonds (distance) P-C4' energy: -44.574 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -10.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -221.743275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.743275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.743275 (E_RNA) where: Base-Base interactions energy: -71.619 where: short stacking energy: -68.772 Base-Backbone interact. energy: -0.696 local terms energy: -149.428663 where: bonds (distance) C4'-P energy: -36.850 bonds (distance) P-C4' energy: -45.489 flat angles C4'-P-C4' energy: -46.134 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -5.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -797.810924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.810924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.810924 (E_RNA) where: Base-Base interactions energy: -545.962 where: short stacking energy: -237.841 Base-Backbone interact. energy: -1.223 local terms energy: -250.626323 where: bonds (distance) C4'-P energy: -46.313 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -49.868 flat angles P-C4'-P energy: -38.611 tors. eta vs tors. theta energy: -71.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -759.340943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.340943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.340943 (E_RNA) where: Base-Base interactions energy: -526.311 where: short stacking energy: -223.863 Base-Backbone interact. energy: -0.078 local terms energy: -232.952516 where: bonds (distance) C4'-P energy: -42.237 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -46.984 flat angles P-C4'-P energy: -36.488 tors. eta vs tors. theta energy: -62.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -732.241858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.241858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.241858 (E_RNA) where: Base-Base interactions energy: -500.034 where: short stacking energy: -218.670 Base-Backbone interact. energy: -0.634 local terms energy: -231.573438 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -49.156 flat angles P-C4'-P energy: -34.786 tors. eta vs tors. theta energy: -66.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -652.145171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.145171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.145171 (E_RNA) where: Base-Base interactions energy: -445.659 where: short stacking energy: -193.148 Base-Backbone interact. energy: -1.260 local terms energy: -205.226192 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -32.938 flat angles C4'-P-C4' energy: -47.075 flat angles P-C4'-P energy: -35.351 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -639.251213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.251213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.251213 (E_RNA) where: Base-Base interactions energy: -418.570 where: short stacking energy: -180.746 Base-Backbone interact. energy: -0.843 local terms energy: -219.838270 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -46.632 flat angles P-C4'-P energy: -35.935 tors. eta vs tors. theta energy: -47.570 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: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -604.052320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.052320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.052320 (E_RNA) where: Base-Base interactions energy: -400.471 where: short stacking energy: -177.825 Base-Backbone interact. energy: 0.059 local terms energy: -203.640651 where: bonds (distance) C4'-P energy: -37.428 bonds (distance) P-C4' energy: -37.905 flat angles C4'-P-C4' energy: -38.290 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -56.241 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: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -532.720460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.720460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.720460 (E_RNA) where: Base-Base interactions energy: -349.925 where: short stacking energy: -164.803 Base-Backbone interact. energy: 1.350 local terms energy: -184.145904 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -46.653 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -42.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -395.252232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.252232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.252232 (E_RNA) where: Base-Base interactions energy: -237.023 where: short stacking energy: -104.659 Base-Backbone interact. energy: 1.080 local terms energy: -159.309282 where: bonds (distance) C4'-P energy: -49.848 bonds (distance) P-C4' energy: -35.134 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -14.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -272.089489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.089489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.089489 (E_RNA) where: Base-Base interactions energy: -136.500 where: short stacking energy: -90.867 Base-Backbone interact. energy: 0.208 local terms energy: -135.797186 where: bonds (distance) C4'-P energy: -33.915 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: 1.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -243.552858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.552858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.552858 (E_RNA) where: Base-Base interactions energy: -102.015 where: short stacking energy: -90.881 Base-Backbone interact. energy: -0.637 local terms energy: -140.900469 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -38.115 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -13.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -792.167956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.167956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.167956 (E_RNA) where: Base-Base interactions energy: -543.698 where: short stacking energy: -241.050 Base-Backbone interact. energy: -0.858 local terms energy: -247.612097 where: bonds (distance) C4'-P energy: -46.259 bonds (distance) P-C4' energy: -43.430 flat angles C4'-P-C4' energy: -49.539 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -75.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -734.272802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.272802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.272802 (E_RNA) where: Base-Base interactions energy: -517.355 where: short stacking energy: -215.690 Base-Backbone interact. energy: -0.782 local terms energy: -216.135607 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -45.756 flat angles C4'-P-C4' energy: -37.393 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -58.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -730.600557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.600557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.600557 (E_RNA) where: Base-Base interactions energy: -504.726 where: short stacking energy: -201.541 Base-Backbone interact. energy: -2.103 local terms energy: -223.772329 where: bonds (distance) C4'-P energy: -44.372 bonds (distance) P-C4' energy: -49.082 flat angles C4'-P-C4' energy: -45.267 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -55.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -651.311834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.311834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.311834 (E_RNA) where: Base-Base interactions energy: -445.158 where: short stacking energy: -181.464 Base-Backbone interact. energy: -0.605 local terms energy: -205.549675 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -41.998 flat angles C4'-P-C4' energy: -44.433 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -51.617 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: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -613.294530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.294530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.294530 (E_RNA) where: Base-Base interactions energy: -416.572 where: short stacking energy: -173.921 Base-Backbone interact. energy: -0.602 local terms energy: -196.121119 where: bonds (distance) C4'-P energy: -42.228 bonds (distance) P-C4' energy: -43.197 flat angles C4'-P-C4' energy: -46.725 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -38.991 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: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -590.565911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.565911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.565911 (E_RNA) where: Base-Base interactions energy: -395.994 where: short stacking energy: -173.608 Base-Backbone interact. energy: -0.821 local terms energy: -193.750411 where: bonds (distance) C4'-P energy: -44.704 bonds (distance) P-C4' energy: -39.111 flat angles C4'-P-C4' energy: -45.527 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -521.668077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.668077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.668077 (E_RNA) where: Base-Base interactions energy: -332.963 where: short stacking energy: -149.282 Base-Backbone interact. energy: -2.218 local terms energy: -186.487166 where: bonds (distance) C4'-P energy: -35.670 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -46.018 flat angles P-C4'-P energy: -35.450 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: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -419.128499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.128499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.128499 (E_RNA) where: Base-Base interactions energy: -258.707 where: short stacking energy: -112.938 Base-Backbone interact. energy: -0.748 local terms energy: -159.673052 where: bonds (distance) C4'-P energy: -40.172 bonds (distance) P-C4' energy: -39.893 flat angles C4'-P-C4' energy: -42.762 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -15.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -256.824348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.824348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.824348 (E_RNA) where: Base-Base interactions energy: -100.763 where: short stacking energy: -85.074 Base-Backbone interact. energy: 2.246 local terms energy: -158.307116 where: bonds (distance) C4'-P energy: -42.244 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -36.401 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -4.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -255.092459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.092459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.092459 (E_RNA) where: Base-Base interactions energy: -121.704 where: short stacking energy: -81.462 Base-Backbone interact. energy: -0.959 local terms energy: -132.429722 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -37.440 flat angles C4'-P-C4' energy: -37.413 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -1.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -801.745885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.745885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.745885 (E_RNA) where: Base-Base interactions energy: -552.559 where: short stacking energy: -238.191 Base-Backbone interact. energy: -1.118 local terms energy: -248.068572 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -45.766 flat angles C4'-P-C4' energy: -49.233 flat angles P-C4'-P energy: -38.180 tors. eta vs tors. theta energy: -75.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -730.367773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.367773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.367773 (E_RNA) where: Base-Base interactions energy: -498.843 where: short stacking energy: -215.662 Base-Backbone interact. energy: -1.732 local terms energy: -229.792644 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -43.277 flat angles C4'-P-C4' energy: -50.467 flat angles P-C4'-P energy: -34.269 tors. eta vs tors. theta energy: -57.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -714.503747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.503747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.503747 (E_RNA) where: Base-Base interactions energy: -491.890 where: short stacking energy: -204.621 Base-Backbone interact. energy: -0.845 local terms energy: -221.768571 where: bonds (distance) C4'-P energy: -38.037 bonds (distance) P-C4' energy: -46.980 flat angles C4'-P-C4' energy: -43.545 flat angles P-C4'-P energy: -40.429 tors. eta vs tors. theta energy: -52.777 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: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -649.351802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.351802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.351802 (E_RNA) where: Base-Base interactions energy: -440.132 where: short stacking energy: -179.457 Base-Backbone interact. energy: -1.215 local terms energy: -208.004400 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -52.372 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -53.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -623.549000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.549000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.549000 (E_RNA) where: Base-Base interactions energy: -414.687 where: short stacking energy: -181.934 Base-Backbone interact. energy: 1.404 local terms energy: -210.265954 where: bonds (distance) C4'-P energy: -43.009 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -46.318 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -607.081694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.081694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.081694 (E_RNA) where: Base-Base interactions energy: -393.438 where: short stacking energy: -177.464 Base-Backbone interact. energy: 1.037 local terms energy: -214.681362 where: bonds (distance) C4'-P energy: -41.434 bonds (distance) P-C4' energy: -47.206 flat angles C4'-P-C4' energy: -44.948 flat angles P-C4'-P energy: -31.231 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -531.983967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.983967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.983967 (E_RNA) where: Base-Base interactions energy: -327.472 where: short stacking energy: -151.485 Base-Backbone interact. energy: -0.845 local terms energy: -203.666043 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -43.487 flat angles C4'-P-C4' energy: -45.909 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -44.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -425.210821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.210821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.210821 (E_RNA) where: Base-Base interactions energy: -251.069 where: short stacking energy: -132.987 Base-Backbone interact. energy: 4.609 local terms energy: -178.749957 where: bonds (distance) C4'-P energy: -46.165 bonds (distance) P-C4' energy: -38.367 flat angles C4'-P-C4' energy: -49.869 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -26.205 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: 9, replica: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -236.875019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.875019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.875019 (E_RNA) where: Base-Base interactions energy: -110.390 where: short stacking energy: -78.569 Base-Backbone interact. energy: 1.970 local terms energy: -128.455660 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -36.346 flat angles C4'-P-C4' energy: -42.816 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -0.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -280.958784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.958784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.958784 (E_RNA) where: Base-Base interactions energy: -151.693 where: short stacking energy: -95.024 Base-Backbone interact. energy: -1.242 local terms energy: -128.024587 where: bonds (distance) C4'-P energy: -35.512 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -6.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -800.008220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.008220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.008220 (E_RNA) where: Base-Base interactions energy: -555.430 where: short stacking energy: -247.503 Base-Backbone interact. energy: -1.205 local terms energy: -243.372720 where: bonds (distance) C4'-P energy: -41.939 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -51.617 flat angles P-C4'-P energy: -37.998 tors. eta vs tors. theta energy: -73.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -755.931050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.931050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.931050 (E_RNA) where: Base-Base interactions energy: -522.471 where: short stacking energy: -221.369 Base-Backbone interact. energy: -0.410 local terms energy: -233.049535 where: bonds (distance) C4'-P energy: -45.298 bonds (distance) P-C4' energy: -51.336 flat angles C4'-P-C4' energy: -47.003 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -67.761 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: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -715.026315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.026315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.026315 (E_RNA) where: Base-Base interactions energy: -483.854 where: short stacking energy: -198.957 Base-Backbone interact. energy: -0.836 local terms energy: -230.335833 where: bonds (distance) C4'-P energy: -41.131 bonds (distance) P-C4' energy: -47.357 flat angles C4'-P-C4' energy: -49.400 flat angles P-C4'-P energy: -37.014 tors. eta vs tors. theta energy: -55.433 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: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -653.191139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.191139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.191139 (E_RNA) where: Base-Base interactions energy: -455.604 where: short stacking energy: -185.452 Base-Backbone interact. energy: -1.682 local terms energy: -195.905343 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -41.749 flat angles C4'-P-C4' energy: -50.006 flat angles P-C4'-P energy: -26.800 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: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -608.657168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.657168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.657168 (E_RNA) where: Base-Base interactions energy: -401.480 where: short stacking energy: -186.643 Base-Backbone interact. energy: -0.233 local terms energy: -206.944060 where: bonds (distance) C4'-P energy: -38.148 bonds (distance) P-C4' energy: -50.402 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -51.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -595.083633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.083633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.083633 (E_RNA) where: Base-Base interactions energy: -401.118 where: short stacking energy: -177.126 Base-Backbone interact. energy: -0.152 local terms energy: -193.813699 where: bonds (distance) C4'-P energy: -36.448 bonds (distance) P-C4' energy: -40.711 flat angles C4'-P-C4' energy: -38.018 flat angles P-C4'-P energy: -35.367 tors. eta vs tors. theta energy: -43.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -526.779169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.779169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.779169 (E_RNA) where: Base-Base interactions energy: -330.544 where: short stacking energy: -146.995 Base-Backbone interact. energy: -0.755 local terms energy: -195.479713 where: bonds (distance) C4'-P energy: -37.820 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -42.063 flat angles P-C4'-P energy: -30.013 tors. eta vs tors. theta energy: -37.871 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: 8, replica: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -442.559325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.559325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.559325 (E_RNA) where: Base-Base interactions energy: -271.602 where: short stacking energy: -126.061 Base-Backbone interact. energy: -0.353 local terms energy: -170.603929 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -40.254 flat angles C4'-P-C4' energy: -39.033 flat angles P-C4'-P energy: -38.321 tors. eta vs tors. theta energy: -26.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -273.528986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.528986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.528986 (E_RNA) where: Base-Base interactions energy: -137.927 where: short stacking energy: -78.723 Base-Backbone interact. energy: -0.485 local terms energy: -135.116300 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -2.316 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: 142 Temperature: 1.350000 Total energy: -192.802117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.802117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.802117 (E_RNA) where: Base-Base interactions energy: -70.251 where: short stacking energy: -58.043 Base-Backbone interact. energy: -0.857 local terms energy: -121.694915 where: bonds (distance) C4'-P energy: -32.881 bonds (distance) P-C4' energy: -40.579 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: 1.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -806.868154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.868154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.868154 (E_RNA) where: Base-Base interactions energy: -547.737 where: short stacking energy: -245.224 Base-Backbone interact. energy: -0.859 local terms energy: -258.271826 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -44.485 flat angles C4'-P-C4' energy: -55.119 flat angles P-C4'-P energy: -42.994 tors. eta vs tors. theta energy: -74.629 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: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -736.809400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.809400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.809400 (E_RNA) where: Base-Base interactions energy: -497.163 where: short stacking energy: -216.697 Base-Backbone interact. energy: -0.863 local terms energy: -238.782853 where: bonds (distance) C4'-P energy: -43.808 bonds (distance) P-C4' energy: -43.444 flat angles C4'-P-C4' energy: -50.343 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -69.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -732.811613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.811613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.811613 (E_RNA) where: Base-Base interactions energy: -492.860 where: short stacking energy: -223.799 Base-Backbone interact. energy: -0.723 local terms energy: -239.229066 where: bonds (distance) C4'-P energy: -40.913 bonds (distance) P-C4' energy: -47.092 flat angles C4'-P-C4' energy: -50.278 flat angles P-C4'-P energy: -37.481 tors. eta vs tors. theta energy: -63.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -665.035112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.035112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.035112 (E_RNA) where: Base-Base interactions energy: -462.931 where: short stacking energy: -183.574 Base-Backbone interact. energy: -0.966 local terms energy: -201.137815 where: bonds (distance) C4'-P energy: -37.891 bonds (distance) P-C4' energy: -41.480 flat angles C4'-P-C4' energy: -46.927 flat angles P-C4'-P energy: -29.763 tors. eta vs tors. theta energy: -45.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -640.147549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.147549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.147549 (E_RNA) where: Base-Base interactions energy: -426.435 where: short stacking energy: -192.224 Base-Backbone interact. energy: -0.509 local terms energy: -213.203054 where: bonds (distance) C4'-P energy: -41.006 bonds (distance) P-C4' energy: -35.171 flat angles C4'-P-C4' energy: -43.090 flat angles P-C4'-P energy: -35.190 tors. eta vs tors. theta energy: -58.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -540.431312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.431312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.431312 (E_RNA) where: Base-Base interactions energy: -379.436 where: short stacking energy: -139.361 Base-Backbone interact. energy: -0.553 local terms energy: -160.442363 where: bonds (distance) C4'-P energy: -41.710 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -42.740 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -28.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -571.085787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.085787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.085787 (E_RNA) where: Base-Base interactions energy: -380.290 where: short stacking energy: -155.906 Base-Backbone interact. energy: 0.108 local terms energy: -190.903987 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -33.768 tors. eta vs tors. theta energy: -38.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -398.843652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.843652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.843652 (E_RNA) where: Base-Base interactions energy: -245.290 where: short stacking energy: -110.914 Base-Backbone interact. energy: -1.890 local terms energy: -151.663662 where: bonds (distance) C4'-P energy: -38.562 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -19.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -288.059348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.059348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.059348 (E_RNA) where: Base-Base interactions energy: -155.372 where: short stacking energy: -85.016 Base-Backbone interact. energy: 1.149 local terms energy: -133.836340 where: bonds (distance) C4'-P energy: -35.403 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -6.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -208.283684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.283684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.283684 (E_RNA) where: Base-Base interactions energy: -87.639 where: short stacking energy: -67.344 Base-Backbone interact. energy: 0.134 local terms energy: -120.778835 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -38.072 flat angles C4'-P-C4' energy: -36.496 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: 1.443 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: 9 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -798.402805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.402805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.402805 (E_RNA) where: Base-Base interactions energy: -563.768 where: short stacking energy: -240.662 Base-Backbone interact. energy: -0.130 local terms energy: -234.504677 where: bonds (distance) C4'-P energy: -47.787 bonds (distance) P-C4' energy: -36.387 flat angles C4'-P-C4' energy: -46.101 flat angles P-C4'-P energy: -30.471 tors. eta vs tors. theta energy: -73.759 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: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -734.464650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.464650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.464650 (E_RNA) where: Base-Base interactions energy: -500.690 where: short stacking energy: -221.058 Base-Backbone interact. energy: -0.467 local terms energy: -233.307584 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -49.695 flat angles C4'-P-C4' energy: -40.706 flat angles P-C4'-P energy: -33.435 tors. eta vs tors. theta energy: -69.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -713.322974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.322974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.322974 (E_RNA) where: Base-Base interactions energy: -479.741 where: short stacking energy: -205.078 Base-Backbone interact. energy: -1.041 local terms energy: -232.541343 where: bonds (distance) C4'-P energy: -48.003 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -48.061 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -62.104 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: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -654.440496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.440496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.440496 (E_RNA) where: Base-Base interactions energy: -457.488 where: short stacking energy: -187.753 Base-Backbone interact. energy: 0.003 local terms energy: -196.955891 where: bonds (distance) C4'-P energy: -38.236 bonds (distance) P-C4' energy: -46.668 flat angles C4'-P-C4' energy: -42.184 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -43.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -621.300866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.300866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.300866 (E_RNA) where: Base-Base interactions energy: -408.409 where: short stacking energy: -176.315 Base-Backbone interact. energy: -1.493 local terms energy: -211.398798 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -47.722 flat angles C4'-P-C4' energy: -45.879 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -45.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -551.627081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.627081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.627081 (E_RNA) where: Base-Base interactions energy: -378.266 where: short stacking energy: -160.241 Base-Backbone interact. energy: 3.598 local terms energy: -176.959088 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -44.187 flat angles C4'-P-C4' energy: -41.353 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -34.227 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: 144 Temperature: 1.200000 Total energy: -591.207255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.207255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.207255 (E_RNA) where: Base-Base interactions energy: -383.789 where: short stacking energy: -169.911 Base-Backbone interact. energy: -0.362 local terms energy: -207.056480 where: bonds (distance) C4'-P energy: -39.612 bonds (distance) P-C4' energy: -42.727 flat angles C4'-P-C4' energy: -46.631 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -54.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -393.632056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.632056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.632056 (E_RNA) where: Base-Base interactions energy: -249.660 where: short stacking energy: -110.991 Base-Backbone interact. energy: 1.109 local terms energy: -145.080772 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -42.455 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -18.955 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: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -282.324851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.324851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.324851 (E_RNA) where: Base-Base interactions energy: -158.908 where: short stacking energy: -80.212 Base-Backbone interact. energy: -2.900 local terms energy: -120.516948 where: bonds (distance) C4'-P energy: -35.620 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -1.056 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: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -220.489039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.489039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.489039 (E_RNA) where: Base-Base interactions energy: -84.608 where: short stacking energy: -68.239 Base-Backbone interact. energy: 1.091 local terms energy: -136.971642 where: bonds (distance) C4'-P energy: -34.510 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -36.911 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -3.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -799.779464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.779464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.779464 (E_RNA) where: Base-Base interactions energy: -554.585 where: short stacking energy: -233.519 Base-Backbone interact. energy: -0.569 local terms energy: -244.625928 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -41.750 flat angles C4'-P-C4' energy: -55.795 flat angles P-C4'-P energy: -33.383 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: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -749.514489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.514489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.514489 (E_RNA) where: Base-Base interactions energy: -513.433 where: short stacking energy: -218.170 Base-Backbone interact. energy: -0.476 local terms energy: -235.604710 where: bonds (distance) C4'-P energy: -46.612 bonds (distance) P-C4' energy: -49.181 flat angles C4'-P-C4' energy: -41.330 flat angles P-C4'-P energy: -35.822 tors. eta vs tors. theta energy: -62.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -725.080666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.080666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.080666 (E_RNA) where: Base-Base interactions energy: -494.395 where: short stacking energy: -204.720 Base-Backbone interact. energy: -0.628 local terms energy: -230.057590 where: bonds (distance) C4'-P energy: -44.547 bonds (distance) P-C4' energy: -44.205 flat angles C4'-P-C4' energy: -49.816 flat angles P-C4'-P energy: -31.744 tors. eta vs tors. theta energy: -59.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -641.844563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.844563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.844563 (E_RNA) where: Base-Base interactions energy: -446.487 where: short stacking energy: -172.532 Base-Backbone interact. energy: -1.203 local terms energy: -194.154358 where: bonds (distance) C4'-P energy: -42.358 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -39.061 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -41.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -609.561836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.561836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.561836 (E_RNA) where: Base-Base interactions energy: -418.125 where: short stacking energy: -186.932 Base-Backbone interact. energy: -1.759 local terms energy: -189.677075 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -38.523 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -590.715779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.715779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.715779 (E_RNA) where: Base-Base interactions energy: -400.912 where: short stacking energy: -168.268 Base-Backbone interact. energy: -0.613 local terms energy: -189.190717 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -41.749 flat angles C4'-P-C4' energy: -46.075 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -46.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -567.811617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.811617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.811617 (E_RNA) where: Base-Base interactions energy: -384.663 where: short stacking energy: -161.565 Base-Backbone interact. energy: -0.393 local terms energy: -182.756282 where: bonds (distance) C4'-P energy: -39.153 bonds (distance) P-C4' energy: -36.699 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -41.041 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: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -394.183610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.183610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.183610 (E_RNA) where: Base-Base interactions energy: -250.686 where: short stacking energy: -104.755 Base-Backbone interact. energy: 1.649 local terms energy: -145.146108 where: bonds (distance) C4'-P energy: -37.207 bonds (distance) P-C4' energy: -42.825 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -8.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -289.390463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.390463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.390463 (E_RNA) where: Base-Base interactions energy: -139.583 where: short stacking energy: -73.446 Base-Backbone interact. energy: -0.539 local terms energy: -149.268279 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -10.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -236.896759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.896759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.896759 (E_RNA) where: Base-Base interactions energy: -117.643 where: short stacking energy: -66.107 Base-Backbone interact. energy: -0.624 local terms energy: -118.629883 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -36.099 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -0.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -780.255077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.255077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.255077 (E_RNA) where: Base-Base interactions energy: -544.534 where: short stacking energy: -232.512 Base-Backbone interact. energy: -1.731 local terms energy: -233.990453 where: bonds (distance) C4'-P energy: -40.816 bonds (distance) P-C4' energy: -44.233 flat angles C4'-P-C4' energy: -45.363 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -69.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -794.087633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.087633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.087633 (E_RNA) where: Base-Base interactions energy: -554.954 where: short stacking energy: -242.374 Base-Backbone interact. energy: -0.122 local terms energy: -239.011105 where: bonds (distance) C4'-P energy: -37.924 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -50.409 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -74.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -727.857003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.857003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.857003 (E_RNA) where: Base-Base interactions energy: -497.410 where: short stacking energy: -216.145 Base-Backbone interact. energy: -1.108 local terms energy: -229.339404 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -51.162 flat angles C4'-P-C4' energy: -47.689 flat angles P-C4'-P energy: -39.568 tors. eta vs tors. theta energy: -60.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -647.766024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.766024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.766024 (E_RNA) where: Base-Base interactions energy: -445.162 where: short stacking energy: -173.555 Base-Backbone interact. energy: 1.788 local terms energy: -204.392676 where: bonds (distance) C4'-P energy: -41.112 bonds (distance) P-C4' energy: -38.841 flat angles C4'-P-C4' energy: -46.991 flat angles P-C4'-P energy: -33.199 tors. eta vs tors. theta energy: -44.250 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: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -614.552271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.552271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.552271 (E_RNA) where: Base-Base interactions energy: -412.537 where: short stacking energy: -170.645 Base-Backbone interact. energy: -1.581 local terms energy: -200.433664 where: bonds (distance) C4'-P energy: -35.198 bonds (distance) P-C4' energy: -42.011 flat angles C4'-P-C4' energy: -39.745 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -573.242333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.242333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.242333 (E_RNA) where: Base-Base interactions energy: -373.391 where: short stacking energy: -162.333 Base-Backbone interact. energy: 3.096 local terms energy: -202.946826 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -47.742 flat angles C4'-P-C4' energy: -43.217 flat angles P-C4'-P energy: -34.270 tors. eta vs tors. theta energy: -38.086 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: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -543.246226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.246226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.246226 (E_RNA) where: Base-Base interactions energy: -364.988 where: short stacking energy: -168.655 Base-Backbone interact. energy: -0.348 local terms energy: -177.910500 where: bonds (distance) C4'-P energy: -36.728 bonds (distance) P-C4' energy: -50.393 flat angles C4'-P-C4' energy: -39.793 flat angles P-C4'-P energy: -13.701 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: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -421.999172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.999172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.999172 (E_RNA) where: Base-Base interactions energy: -256.077 where: short stacking energy: -120.890 Base-Backbone interact. energy: -0.518 local terms energy: -165.404598 where: bonds (distance) C4'-P energy: -44.539 bonds (distance) P-C4' energy: -36.801 flat angles C4'-P-C4' energy: -40.304 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -20.716 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: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -267.458539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.458539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.458539 (E_RNA) where: Base-Base interactions energy: -123.737 where: short stacking energy: -61.492 Base-Backbone interact. energy: 1.631 local terms energy: -145.351665 where: bonds (distance) C4'-P energy: -45.598 bonds (distance) P-C4' energy: -33.271 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: 3.874 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: 146 Temperature: 1.350000 Total energy: -192.233720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.233720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.233720 (E_RNA) where: Base-Base interactions energy: -57.665 where: short stacking energy: -51.690 Base-Backbone interact. energy: 0.155 local terms energy: -134.723693 where: bonds (distance) C4'-P energy: -35.764 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -40.249 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: 2.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -755.433380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.433380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.433380 (E_RNA) where: Base-Base interactions energy: -525.291 where: short stacking energy: -230.924 Base-Backbone interact. energy: -1.329 local terms energy: -228.813133 where: bonds (distance) C4'-P energy: -39.303 bonds (distance) P-C4' energy: -49.722 flat angles C4'-P-C4' energy: -48.497 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -63.599 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: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -790.306711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.306711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.306711 (E_RNA) where: Base-Base interactions energy: -532.080 where: short stacking energy: -236.705 Base-Backbone interact. energy: -0.810 local terms energy: -257.416164 where: bonds (distance) C4'-P energy: -49.990 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -54.252 flat angles P-C4'-P energy: -33.150 tors. eta vs tors. theta energy: -75.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -732.907869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.907869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.907869 (E_RNA) where: Base-Base interactions energy: -508.156 where: short stacking energy: -210.786 Base-Backbone interact. energy: -0.509 local terms energy: -224.243267 where: bonds (distance) C4'-P energy: -42.595 bonds (distance) P-C4' energy: -35.348 flat angles C4'-P-C4' energy: -49.348 flat angles P-C4'-P energy: -32.656 tors. eta vs tors. theta energy: -64.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -637.428853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.428853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.428853 (E_RNA) where: Base-Base interactions energy: -433.679 where: short stacking energy: -189.494 Base-Backbone interact. energy: -0.343 local terms energy: -203.406769 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -48.058 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -588.503449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.503449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.503449 (E_RNA) where: Base-Base interactions energy: -382.587 where: short stacking energy: -170.460 Base-Backbone interact. energy: -0.264 local terms energy: -205.652176 where: bonds (distance) C4'-P energy: -45.719 bonds (distance) P-C4' energy: -41.773 flat angles C4'-P-C4' energy: -38.141 flat angles P-C4'-P energy: -34.621 tors. eta vs tors. theta energy: -45.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -578.559354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.559354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.559354 (E_RNA) where: Base-Base interactions energy: -380.885 where: short stacking energy: -176.837 Base-Backbone interact. energy: -0.203 local terms energy: -197.471611 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -46.262 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -533.850718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.850718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.850718 (E_RNA) where: Base-Base interactions energy: -347.108 where: short stacking energy: -153.145 Base-Backbone interact. energy: 0.873 local terms energy: -187.616253 where: bonds (distance) C4'-P energy: -33.588 bonds (distance) P-C4' energy: -40.696 flat angles C4'-P-C4' energy: -50.024 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -38.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -297.556265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.556265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.556265 (E_RNA) where: Base-Base interactions energy: -146.689 where: short stacking energy: -84.369 Base-Backbone interact. energy: -1.943 local terms energy: -148.924676 where: bonds (distance) C4'-P energy: -43.928 bonds (distance) P-C4' energy: -38.222 flat angles C4'-P-C4' energy: -36.804 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -9.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -419.419467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.419467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.419467 (E_RNA) where: Base-Base interactions energy: -259.186 where: short stacking energy: -106.660 Base-Backbone interact. energy: -0.505 local terms energy: -159.727932 where: bonds (distance) C4'-P energy: -45.827 bonds (distance) P-C4' energy: -39.280 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -17.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -200.120847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.120847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.120847 (E_RNA) where: Base-Base interactions energy: -70.559 where: short stacking energy: -65.120 Base-Backbone interact. energy: -0.620 local terms energy: -128.942422 where: bonds (distance) C4'-P energy: -37.100 bonds (distance) P-C4' energy: -48.100 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: 7.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -802.456330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.456330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.456330 (E_RNA) where: Base-Base interactions energy: -542.937 where: short stacking energy: -232.434 Base-Backbone interact. energy: -0.249 local terms energy: -259.270495 where: bonds (distance) C4'-P energy: -53.480 bonds (distance) P-C4' energy: -51.488 flat angles C4'-P-C4' energy: -50.762 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -70.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -730.459233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.459233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.459233 (E_RNA) where: Base-Base interactions energy: -500.268 where: short stacking energy: -228.789 Base-Backbone interact. energy: -0.891 local terms energy: -229.300038 where: bonds (distance) C4'-P energy: -45.835 bonds (distance) P-C4' energy: -40.423 flat angles C4'-P-C4' energy: -47.252 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -66.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -728.798003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.798003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.798003 (E_RNA) where: Base-Base interactions energy: -502.421 where: short stacking energy: -214.361 Base-Backbone interact. energy: -0.682 local terms energy: -225.694441 where: bonds (distance) C4'-P energy: -34.597 bonds (distance) P-C4' energy: -46.616 flat angles C4'-P-C4' energy: -49.976 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -64.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -642.475597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.475597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.475597 (E_RNA) where: Base-Base interactions energy: -448.458 where: short stacking energy: -183.398 Base-Backbone interact. energy: -0.885 local terms energy: -193.132405 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -40.867 flat angles C4'-P-C4' energy: -38.894 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -42.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -619.584352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.584352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.584352 (E_RNA) where: Base-Base interactions energy: -413.204 where: short stacking energy: -166.475 Base-Backbone interact. energy: -0.757 local terms energy: -205.623707 where: bonds (distance) C4'-P energy: -38.087 bonds (distance) P-C4' energy: -46.680 flat angles C4'-P-C4' energy: -52.045 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -41.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -606.008072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.008072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.008072 (E_RNA) where: Base-Base interactions energy: -415.497 where: short stacking energy: -199.721 Base-Backbone interact. energy: -1.127 local terms energy: -189.383321 where: bonds (distance) C4'-P energy: -42.306 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -42.506 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -54.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -525.180402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.180402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.180402 (E_RNA) where: Base-Base interactions energy: -332.662 where: short stacking energy: -158.267 Base-Backbone interact. energy: -0.319 local terms energy: -192.199619 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -47.931 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -44.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -303.341981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.341981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.341981 (E_RNA) where: Base-Base interactions energy: -159.408 where: short stacking energy: -87.414 Base-Backbone interact. energy: -0.807 local terms energy: -143.127445 where: bonds (distance) C4'-P energy: -36.237 bonds (distance) P-C4' energy: -41.543 flat angles C4'-P-C4' energy: -43.669 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -5.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -423.362333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.362333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.362333 (E_RNA) where: Base-Base interactions energy: -259.597 where: short stacking energy: -130.358 Base-Backbone interact. energy: 0.965 local terms energy: -164.730223 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -36.030 flat angles C4'-P-C4' energy: -42.535 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -18.468 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: 10, replica: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -204.112023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.112023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.112023 (E_RNA) where: Base-Base interactions energy: -80.783 where: short stacking energy: -34.488 Base-Backbone interact. energy: 0.633 local terms energy: -123.962176 where: bonds (distance) C4'-P energy: -41.131 bonds (distance) P-C4' energy: -48.402 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: 10.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -802.785171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.785171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.785171 (E_RNA) where: Base-Base interactions energy: -553.723 where: short stacking energy: -234.535 Base-Backbone interact. energy: -1.242 local terms energy: -247.819757 where: bonds (distance) C4'-P energy: -41.374 bonds (distance) P-C4' energy: -45.127 flat angles C4'-P-C4' energy: -54.262 flat angles P-C4'-P energy: -32.726 tors. eta vs tors. theta energy: -74.332 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: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -723.564870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.564870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.564870 (E_RNA) where: Base-Base interactions energy: -494.990 where: short stacking energy: -212.090 Base-Backbone interact. energy: -1.701 local terms energy: -226.873677 where: bonds (distance) C4'-P energy: -47.313 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -43.014 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -60.401 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: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -701.009751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.009751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.009751 (E_RNA) where: Base-Base interactions energy: -480.838 where: short stacking energy: -215.770 Base-Backbone interact. energy: -0.399 local terms energy: -219.773175 where: bonds (distance) C4'-P energy: -36.630 bonds (distance) P-C4' energy: -45.273 flat angles C4'-P-C4' energy: -45.764 flat angles P-C4'-P energy: -31.623 tors. eta vs tors. theta energy: -60.483 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: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -647.680927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.680927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.680927 (E_RNA) where: Base-Base interactions energy: -433.451 where: short stacking energy: -177.991 Base-Backbone interact. energy: -0.510 local terms energy: -213.719031 where: bonds (distance) C4'-P energy: -34.778 bonds (distance) P-C4' energy: -54.193 flat angles C4'-P-C4' energy: -50.635 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -45.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -623.790014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.790014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.790014 (E_RNA) where: Base-Base interactions energy: -414.624 where: short stacking energy: -168.881 Base-Backbone interact. energy: -1.226 local terms energy: -207.940075 where: bonds (distance) C4'-P energy: -41.666 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -46.734 flat angles P-C4'-P energy: -29.834 tors. eta vs tors. theta energy: -45.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -526.398813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.398813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.398813 (E_RNA) where: Base-Base interactions energy: -343.343 where: short stacking energy: -151.041 Base-Backbone interact. energy: -1.978 local terms energy: -181.078213 where: bonds (distance) C4'-P energy: -37.518 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -40.722 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -39.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -579.634889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.634889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.634889 (E_RNA) where: Base-Base interactions energy: -391.753 where: short stacking energy: -141.508 Base-Backbone interact. energy: -0.328 local terms energy: -187.553150 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -36.730 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -44.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -352.508215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.508215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.508215 (E_RNA) where: Base-Base interactions energy: -208.693 where: short stacking energy: -99.256 Base-Backbone interact. energy: -0.236 local terms energy: -143.579340 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -14.725 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: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -292.736713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.736713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.736713 (E_RNA) where: Base-Base interactions energy: -149.437 where: short stacking energy: -69.071 Base-Backbone interact. energy: 5.099 local terms energy: -148.398954 where: bonds (distance) C4'-P energy: -40.279 bonds (distance) P-C4' energy: -38.645 flat angles C4'-P-C4' energy: -36.926 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -8.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -203.381092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.381092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.381092 (E_RNA) where: Base-Base interactions energy: -92.659 where: short stacking energy: -70.453 Base-Backbone interact. energy: -1.090 local terms energy: -109.631442 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -36.127 flat angles C4'-P-C4' energy: -36.745 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: 10.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -800.475377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.475377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.475377 (E_RNA) where: Base-Base interactions energy: -545.577 where: short stacking energy: -237.070 Base-Backbone interact. energy: -0.421 local terms energy: -254.477342 where: bonds (distance) C4'-P energy: -45.802 bonds (distance) P-C4' energy: -48.773 flat angles C4'-P-C4' energy: -54.342 flat angles P-C4'-P energy: -30.911 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: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -725.818775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.818775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.818775 (E_RNA) where: Base-Base interactions energy: -504.026 where: short stacking energy: -215.537 Base-Backbone interact. energy: -1.565 local terms energy: -220.228220 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -44.574 flat angles C4'-P-C4' energy: -45.627 flat angles P-C4'-P energy: -37.024 tors. eta vs tors. theta energy: -62.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -691.521078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.521078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.521078 (E_RNA) where: Base-Base interactions energy: -471.856 where: short stacking energy: -190.238 Base-Backbone interact. energy: 0.214 local terms energy: -219.879464 where: bonds (distance) C4'-P energy: -42.725 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -50.048 flat angles P-C4'-P energy: -31.323 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -718.379070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.379070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.379070 (E_RNA) where: Base-Base interactions energy: -497.408 where: short stacking energy: -213.926 Base-Backbone interact. energy: -0.461 local terms energy: -220.510054 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -46.765 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -64.491 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: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -615.271032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.271032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.271032 (E_RNA) where: Base-Base interactions energy: -423.125 where: short stacking energy: -172.153 Base-Backbone interact. energy: -0.660 local terms energy: -191.486410 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -43.752 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -43.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -595.950075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.950075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.950075 (E_RNA) where: Base-Base interactions energy: -393.142 where: short stacking energy: -178.763 Base-Backbone interact. energy: -1.054 local terms energy: -201.754411 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -45.056 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -42.590 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: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -551.715810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.715810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.715810 (E_RNA) where: Base-Base interactions energy: -350.410 where: short stacking energy: -150.604 Base-Backbone interact. energy: -0.621 local terms energy: -200.684826 where: bonds (distance) C4'-P energy: -43.023 bonds (distance) P-C4' energy: -46.742 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -43.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -365.201332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.201332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.201332 (E_RNA) where: Base-Base interactions energy: -196.668 where: short stacking energy: -102.964 Base-Backbone interact. energy: 0.555 local terms energy: -169.088925 where: bonds (distance) C4'-P energy: -47.652 bonds (distance) P-C4' energy: -44.570 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -22.628 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: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -279.020091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.020091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.020091 (E_RNA) where: Base-Base interactions energy: -129.313 where: short stacking energy: -78.132 Base-Backbone interact. energy: -0.442 local terms energy: -149.264907 where: bonds (distance) C4'-P energy: -34.532 bonds (distance) P-C4' energy: -49.222 flat angles C4'-P-C4' energy: -38.766 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -6.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -249.272869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.272869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.272869 (E_RNA) where: Base-Base interactions energy: -107.858 where: short stacking energy: -70.380 Base-Backbone interact. energy: -1.300 local terms energy: -140.115603 where: bonds (distance) C4'-P energy: -37.055 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -8.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -804.505124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.505124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.505124 (E_RNA) where: Base-Base interactions energy: -548.188 where: short stacking energy: -252.468 Base-Backbone interact. energy: -0.299 local terms energy: -256.017937 where: bonds (distance) C4'-P energy: -41.467 bonds (distance) P-C4' energy: -50.585 flat angles C4'-P-C4' energy: -51.310 flat angles P-C4'-P energy: -33.921 tors. eta vs tors. theta energy: -78.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -743.720989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.720989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.720989 (E_RNA) where: Base-Base interactions energy: -496.646 where: short stacking energy: -232.923 Base-Backbone interact. energy: -0.879 local terms energy: -246.196640 where: bonds (distance) C4'-P energy: -43.892 bonds (distance) P-C4' energy: -49.344 flat angles C4'-P-C4' energy: -49.538 flat angles P-C4'-P energy: -32.849 tors. eta vs tors. theta energy: -70.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -695.342429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.342429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.342429 (E_RNA) where: Base-Base interactions energy: -465.593 where: short stacking energy: -187.084 Base-Backbone interact. energy: 0.737 local terms energy: -230.486282 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -49.996 flat angles C4'-P-C4' energy: -54.445 flat angles P-C4'-P energy: -32.086 tors. eta vs tors. theta energy: -50.794 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: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -641.748989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.748989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.748989 (E_RNA) where: Base-Base interactions energy: -445.492 where: short stacking energy: -175.060 Base-Backbone interact. energy: -0.385 local terms energy: -195.871229 where: bonds (distance) C4'-P energy: -38.024 bonds (distance) P-C4' energy: -44.992 flat angles C4'-P-C4' energy: -41.455 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -41.810 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: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -683.785681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.785681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.785681 (E_RNA) where: Base-Base interactions energy: -466.862 where: short stacking energy: -208.043 Base-Backbone interact. energy: -1.523 local terms energy: -215.399955 where: bonds (distance) C4'-P energy: -35.922 bonds (distance) P-C4' energy: -44.558 flat angles C4'-P-C4' energy: -46.444 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -63.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -557.358998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.358998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.358998 (E_RNA) where: Base-Base interactions energy: -370.058 where: short stacking energy: -157.866 Base-Backbone interact. energy: -1.555 local terms energy: -185.745366 where: bonds (distance) C4'-P energy: -45.913 bonds (distance) P-C4' energy: -38.469 flat angles C4'-P-C4' energy: -40.004 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -30.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -502.528735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.528735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.528735 (E_RNA) where: Base-Base interactions energy: -329.150 where: short stacking energy: -147.350 Base-Backbone interact. energy: -0.488 local terms energy: -172.891159 where: bonds (distance) C4'-P energy: -35.340 bonds (distance) P-C4' energy: -39.301 flat angles C4'-P-C4' energy: -46.588 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -30.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -379.326121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.326121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.326121 (E_RNA) where: Base-Base interactions energy: -222.195 where: short stacking energy: -102.549 Base-Backbone interact. energy: 3.845 local terms energy: -160.976231 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -20.055 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: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -301.129477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.129477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.129477 (E_RNA) where: Base-Base interactions energy: -146.009 where: short stacking energy: -89.081 Base-Backbone interact. energy: 0.602 local terms energy: -155.722228 where: bonds (distance) C4'-P energy: -36.150 bonds (distance) P-C4' energy: -45.165 flat angles C4'-P-C4' energy: -44.482 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -11.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -252.907244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.907244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.907244 (E_RNA) where: Base-Base interactions energy: -121.362 where: short stacking energy: -77.452 Base-Backbone interact. energy: -0.500 local terms energy: -131.044389 where: bonds (distance) C4'-P energy: -35.353 bonds (distance) P-C4' energy: -44.813 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -0.134 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: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -794.584488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.584488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.584488 (E_RNA) where: Base-Base interactions energy: -543.166 where: short stacking energy: -237.859 Base-Backbone interact. energy: -0.256 local terms energy: -251.162354 where: bonds (distance) C4'-P energy: -45.320 bonds (distance) P-C4' energy: -38.603 flat angles C4'-P-C4' energy: -48.782 flat angles P-C4'-P energy: -39.507 tors. eta vs tors. theta energy: -78.950 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: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -742.729670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.729670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.729670 (E_RNA) where: Base-Base interactions energy: -499.132 where: short stacking energy: -228.452 Base-Backbone interact. energy: -1.731 local terms energy: -241.866155 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -42.598 flat angles C4'-P-C4' energy: -54.422 flat angles P-C4'-P energy: -40.413 tors. eta vs tors. theta energy: -66.404 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: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -677.298759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.298759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.298759 (E_RNA) where: Base-Base interactions energy: -468.459 where: short stacking energy: -198.071 Base-Backbone interact. energy: -1.727 local terms energy: -207.112844 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -38.803 flat angles C4'-P-C4' energy: -51.116 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -41.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -633.384633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.384633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.384633 (E_RNA) where: Base-Base interactions energy: -439.382 where: short stacking energy: -190.597 Base-Backbone interact. energy: 0.094 local terms energy: -194.096705 where: bonds (distance) C4'-P energy: -41.004 bonds (distance) P-C4' energy: -42.399 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -664.533823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.533823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.533823 (E_RNA) where: Base-Base interactions energy: -461.264 where: short stacking energy: -202.375 Base-Backbone interact. energy: -0.541 local terms energy: -202.729286 where: bonds (distance) C4'-P energy: -40.305 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -32.003 tors. eta vs tors. theta energy: -55.085 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: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -582.444167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.444167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.444167 (E_RNA) where: Base-Base interactions energy: -383.472 where: short stacking energy: -178.011 Base-Backbone interact. energy: -0.841 local terms energy: -198.131776 where: bonds (distance) C4'-P energy: -41.201 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -37.161 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -53.063 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: 152 Temperature: 1.200000 Total energy: -423.444714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.444714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.444714 (E_RNA) where: Base-Base interactions energy: -264.894 where: short stacking energy: -126.772 Base-Backbone interact. energy: 0.532 local terms energy: -159.082960 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -39.926 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -16.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -434.829518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.829518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.829518 (E_RNA) where: Base-Base interactions energy: -284.009 where: short stacking energy: -121.546 Base-Backbone interact. energy: 0.973 local terms energy: -151.793468 where: bonds (distance) C4'-P energy: -37.152 bonds (distance) P-C4' energy: -34.673 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -21.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -250.706412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.706412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.706412 (E_RNA) where: Base-Base interactions energy: -113.303 where: short stacking energy: -63.155 Base-Backbone interact. energy: -0.431 local terms energy: -136.972690 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: 0.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -271.509737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.509737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.509737 (E_RNA) where: Base-Base interactions energy: -121.897 where: short stacking energy: -76.192 Base-Backbone interact. energy: 1.762 local terms energy: -151.374896 where: bonds (distance) C4'-P energy: -40.730 bonds (distance) P-C4' energy: -42.770 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -13.655 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: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -805.574997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.574997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.574997 (E_RNA) where: Base-Base interactions energy: -551.590 where: short stacking energy: -234.444 Base-Backbone interact. energy: -1.026 local terms energy: -252.958963 where: bonds (distance) C4'-P energy: -47.925 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -80.269 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: 153 Temperature: 0.950000 Total energy: -744.067297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.067297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.067297 (E_RNA) where: Base-Base interactions energy: -514.268 where: short stacking energy: -225.057 Base-Backbone interact. energy: -2.580 local terms energy: -227.218755 where: bonds (distance) C4'-P energy: -40.767 bonds (distance) P-C4' energy: -50.596 flat angles C4'-P-C4' energy: -38.541 flat angles P-C4'-P energy: -37.766 tors. eta vs tors. theta energy: -59.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -689.178019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.178019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.178019 (E_RNA) where: Base-Base interactions energy: -486.341 where: short stacking energy: -189.499 Base-Backbone interact. energy: -0.679 local terms energy: -202.158150 where: bonds (distance) C4'-P energy: -33.607 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -49.029 flat angles P-C4'-P energy: -33.197 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: 4, replica: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -674.734685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.734685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.734685 (E_RNA) where: Base-Base interactions energy: -456.574 where: short stacking energy: -204.619 Base-Backbone interact. energy: -0.401 local terms energy: -217.759973 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -38.305 flat angles P-C4'-P energy: -34.413 tors. eta vs tors. theta energy: -62.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -627.259410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.259410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.259410 (E_RNA) where: Base-Base interactions energy: -424.699 where: short stacking energy: -180.769 Base-Backbone interact. energy: -0.782 local terms energy: -201.778619 where: bonds (distance) C4'-P energy: -34.753 bonds (distance) P-C4' energy: -45.334 flat angles C4'-P-C4' energy: -50.621 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -582.516006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.516006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.516006 (E_RNA) where: Base-Base interactions energy: -383.544 where: short stacking energy: -173.452 Base-Backbone interact. energy: 0.823 local terms energy: -199.794893 where: bonds (distance) C4'-P energy: -34.632 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -48.769 flat angles P-C4'-P energy: -30.978 tors. eta vs tors. theta energy: -44.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -401.656099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.656099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.656099 (E_RNA) where: Base-Base interactions energy: -244.681 where: short stacking energy: -120.870 Base-Backbone interact. energy: -0.077 local terms energy: -156.898401 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -44.793 flat angles C4'-P-C4' energy: -40.538 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -23.153 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: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -471.572030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.572030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.572030 (E_RNA) where: Base-Base interactions energy: -315.903 where: short stacking energy: -151.133 Base-Backbone interact. energy: -0.207 local terms energy: -155.462281 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -35.218 flat angles C4'-P-C4' energy: -37.120 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -33.523 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: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -265.903969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.903969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.903969 (E_RNA) where: Base-Base interactions energy: -129.336 where: short stacking energy: -76.966 Base-Backbone interact. energy: 0.193 local terms energy: -136.760812 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -3.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -288.040356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.040356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.040356 (E_RNA) where: Base-Base interactions energy: -149.905 where: short stacking energy: -83.317 Base-Backbone interact. energy: -0.845 local terms energy: -137.290114 where: bonds (distance) C4'-P energy: -43.404 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -8.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -814.138539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.138539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.138539 (E_RNA) where: Base-Base interactions energy: -553.672 where: short stacking energy: -245.184 Base-Backbone interact. energy: -0.057 local terms energy: -260.409263 where: bonds (distance) C4'-P energy: -52.267 bonds (distance) P-C4' energy: -49.683 flat angles C4'-P-C4' energy: -44.924 flat angles P-C4'-P energy: -34.273 tors. eta vs tors. theta energy: -79.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -734.140431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.140431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.140431 (E_RNA) where: Base-Base interactions energy: -511.487 where: short stacking energy: -215.985 Base-Backbone interact. energy: -0.842 local terms energy: -221.811174 where: bonds (distance) C4'-P energy: -33.827 bonds (distance) P-C4' energy: -46.279 flat angles C4'-P-C4' energy: -47.979 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -65.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -699.380959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.380959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.380959 (E_RNA) where: Base-Base interactions energy: -487.974 where: short stacking energy: -187.919 Base-Backbone interact. energy: -2.071 local terms energy: -209.335123 where: bonds (distance) C4'-P energy: -42.907 bonds (distance) P-C4' energy: -37.221 flat angles C4'-P-C4' energy: -46.069 flat angles P-C4'-P energy: -34.660 tors. eta vs tors. theta energy: -48.479 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: 4, replica: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -695.236334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.236334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.236334 (E_RNA) where: Base-Base interactions energy: -464.026 where: short stacking energy: -195.686 Base-Backbone interact. energy: -0.473 local terms energy: -230.736923 where: bonds (distance) C4'-P energy: -37.865 bonds (distance) P-C4' energy: -48.463 flat angles C4'-P-C4' energy: -50.904 flat angles P-C4'-P energy: -37.358 tors. eta vs tors. theta energy: -56.147 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: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -632.630673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.630673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.630673 (E_RNA) where: Base-Base interactions energy: -450.755 where: short stacking energy: -194.254 Base-Backbone interact. energy: 0.948 local terms energy: -182.823934 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -36.138 flat angles C4'-P-C4' energy: -38.989 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -38.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -594.755344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.755344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.755344 (E_RNA) where: Base-Base interactions energy: -388.537 where: short stacking energy: -162.950 Base-Backbone interact. energy: -0.234 local terms energy: -205.983745 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -44.915 flat angles C4'-P-C4' energy: -50.063 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -44.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -488.198021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.198021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.198021 (E_RNA) where: Base-Base interactions energy: -300.804 where: short stacking energy: -131.638 Base-Backbone interact. energy: -1.127 local terms energy: -186.266940 where: bonds (distance) C4'-P energy: -35.170 bonds (distance) P-C4' energy: -41.634 flat angles C4'-P-C4' energy: -46.662 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -33.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -377.980935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.980935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.980935 (E_RNA) where: Base-Base interactions energy: -222.654 where: short stacking energy: -100.844 Base-Backbone interact. energy: -0.875 local terms energy: -154.451925 where: bonds (distance) C4'-P energy: -42.444 bonds (distance) P-C4' energy: -38.378 flat angles C4'-P-C4' energy: -38.475 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -6.586 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: 9, replica: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -376.693622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.693622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.693622 (E_RNA) where: Base-Base interactions energy: -214.641 where: short stacking energy: -107.481 Base-Backbone interact. energy: -1.614 local terms energy: -160.439101 where: bonds (distance) C4'-P energy: -40.987 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -39.409 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -18.763 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: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -269.402473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.402473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.402473 (E_RNA) where: Base-Base interactions energy: -147.465 where: short stacking energy: -90.233 Base-Backbone interact. energy: -0.915 local terms energy: -121.022047 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -19.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -796.378552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.378552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.378552 (E_RNA) where: Base-Base interactions energy: -546.577 where: short stacking energy: -231.661 Base-Backbone interact. energy: 0.738 local terms energy: -250.539353 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -53.134 flat angles P-C4'-P energy: -39.193 tors. eta vs tors. theta energy: -72.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -740.527386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.527386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.527386 (E_RNA) where: Base-Base interactions energy: -509.483 where: short stacking energy: -225.732 Base-Backbone interact. energy: -1.353 local terms energy: -229.691405 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -42.972 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -65.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -682.234379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.234379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.234379 (E_RNA) where: Base-Base interactions energy: -474.205 where: short stacking energy: -197.986 Base-Backbone interact. energy: -3.384 local terms energy: -204.646037 where: bonds (distance) C4'-P energy: -46.159 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -53.772 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -39.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -680.911005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.911005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.911005 (E_RNA) where: Base-Base interactions energy: -469.614 where: short stacking energy: -200.993 Base-Backbone interact. energy: 0.575 local terms energy: -211.871553 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -40.246 flat angles C4'-P-C4' energy: -50.576 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -55.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -619.069631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.069631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.069631 (E_RNA) where: Base-Base interactions energy: -409.918 where: short stacking energy: -178.721 Base-Backbone interact. energy: 0.216 local terms energy: -209.368120 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -47.972 flat angles C4'-P-C4' energy: -48.104 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -42.828 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: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -610.819571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.819571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.819571 (E_RNA) where: Base-Base interactions energy: -410.499 where: short stacking energy: -178.968 Base-Backbone interact. energy: -2.016 local terms energy: -198.304039 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -45.736 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: -41.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -493.008010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.008010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.008010 (E_RNA) where: Base-Base interactions energy: -330.732 where: short stacking energy: -152.846 Base-Backbone interact. energy: -0.940 local terms energy: -161.335941 where: bonds (distance) C4'-P energy: -37.510 bonds (distance) P-C4' energy: -36.047 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -28.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -404.233355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.233355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.233355 (E_RNA) where: Base-Base interactions energy: -235.537 where: short stacking energy: -132.644 Base-Backbone interact. energy: -0.903 local terms energy: -167.793555 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -42.606 flat angles C4'-P-C4' energy: -42.533 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -23.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -358.593454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.593454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.593454 (E_RNA) where: Base-Base interactions energy: -202.415 where: short stacking energy: -97.126 Base-Backbone interact. energy: -0.602 local terms energy: -155.576043 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -40.861 flat angles C4'-P-C4' energy: -41.654 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -7.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -243.823832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.823832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.823832 (E_RNA) where: Base-Base interactions energy: -102.898 where: short stacking energy: -60.890 Base-Backbone interact. energy: -0.705 local terms energy: -140.221648 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -47.467 flat angles C4'-P-C4' energy: -44.443 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: 5.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -794.862393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.862393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.862393 (E_RNA) where: Base-Base interactions energy: -531.711 where: short stacking energy: -237.531 Base-Backbone interact. energy: -0.246 local terms energy: -262.905437 where: bonds (distance) C4'-P energy: -48.136 bonds (distance) P-C4' energy: -49.270 flat angles C4'-P-C4' energy: -50.501 flat angles P-C4'-P energy: -35.783 tors. eta vs tors. theta energy: -79.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -733.166447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.166447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.166447 (E_RNA) where: Base-Base interactions energy: -496.811 where: short stacking energy: -222.898 Base-Backbone interact. energy: -0.424 local terms energy: -235.931645 where: bonds (distance) C4'-P energy: -51.796 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -47.082 flat angles P-C4'-P energy: -33.273 tors. eta vs tors. theta energy: -64.337 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: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -703.277850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.277850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.277850 (E_RNA) where: Base-Base interactions energy: -478.152 where: short stacking energy: -212.144 Base-Backbone interact. energy: 0.877 local terms energy: -226.002685 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -41.952 flat angles C4'-P-C4' energy: -47.000 flat angles P-C4'-P energy: -31.743 tors. eta vs tors. theta energy: -61.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -665.479355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.479355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.479355 (E_RNA) where: Base-Base interactions energy: -451.116 where: short stacking energy: -187.289 Base-Backbone interact. energy: 2.623 local terms energy: -216.986473 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -40.734 flat angles P-C4'-P energy: -36.496 tors. eta vs tors. theta energy: -49.386 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: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -621.763059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.763059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.763059 (E_RNA) where: Base-Base interactions energy: -427.517 where: short stacking energy: -169.948 Base-Backbone interact. energy: -0.721 local terms energy: -193.524115 where: bonds (distance) C4'-P energy: -41.380 bonds (distance) P-C4' energy: -35.382 flat angles C4'-P-C4' energy: -48.506 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -39.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -576.976812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.976812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.976812 (E_RNA) where: Base-Base interactions energy: -388.516 where: short stacking energy: -158.645 Base-Backbone interact. energy: 0.128 local terms energy: -188.588202 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -46.720 flat angles C4'-P-C4' energy: -43.237 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -43.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -497.483944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.483944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.483944 (E_RNA) where: Base-Base interactions energy: -319.483 where: short stacking energy: -136.170 Base-Backbone interact. energy: -1.459 local terms energy: -176.542537 where: bonds (distance) C4'-P energy: -33.820 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -40.670 flat angles P-C4'-P energy: -25.831 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: 8, replica: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -423.667241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.667241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.667241 (E_RNA) where: Base-Base interactions energy: -274.148 where: short stacking energy: -121.128 Base-Backbone interact. energy: -0.872 local terms energy: -148.646475 where: bonds (distance) C4'-P energy: -38.816 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -39.920 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -20.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -353.350832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.350832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.350832 (E_RNA) where: Base-Base interactions energy: -206.682 where: short stacking energy: -111.888 Base-Backbone interact. energy: 0.193 local terms energy: -146.861535 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -38.667 flat angles C4'-P-C4' energy: -37.542 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -18.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -284.202410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.202410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.202410 (E_RNA) where: Base-Base interactions energy: -140.281 where: short stacking energy: -84.675 Base-Backbone interact. energy: -2.275 local terms energy: -141.645684 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -7.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -796.987009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.987009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.987009 (E_RNA) where: Base-Base interactions energy: -532.912 where: short stacking energy: -239.971 Base-Backbone interact. energy: -1.339 local terms energy: -262.735861 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -52.622 flat angles C4'-P-C4' energy: -52.294 flat angles P-C4'-P energy: -39.228 tors. eta vs tors. theta energy: -76.906 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: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -739.863653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.863653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.863653 (E_RNA) where: Base-Base interactions energy: -493.925 where: short stacking energy: -226.878 Base-Backbone interact. energy: -1.403 local terms energy: -244.535727 where: bonds (distance) C4'-P energy: -46.607 bonds (distance) P-C4' energy: -45.722 flat angles C4'-P-C4' energy: -52.703 flat angles P-C4'-P energy: -35.887 tors. eta vs tors. theta energy: -63.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -670.190467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.190467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.190467 (E_RNA) where: Base-Base interactions energy: -446.148 where: short stacking energy: -178.136 Base-Backbone interact. energy: -3.055 local terms energy: -220.987171 where: bonds (distance) C4'-P energy: -43.182 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -51.124 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -55.031 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: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -644.150998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.150998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.150998 (E_RNA) where: Base-Base interactions energy: -435.113 where: short stacking energy: -178.863 Base-Backbone interact. energy: -0.439 local terms energy: -208.599027 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -48.746 flat angles P-C4'-P energy: -37.040 tors. eta vs tors. theta energy: -41.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -624.068255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.068255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.068255 (E_RNA) where: Base-Base interactions energy: -419.140 where: short stacking energy: -176.771 Base-Backbone interact. energy: -1.014 local terms energy: -203.914889 where: bonds (distance) C4'-P energy: -41.542 bonds (distance) P-C4' energy: -38.204 flat angles C4'-P-C4' energy: -51.244 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -598.274923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.274923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.274923 (E_RNA) where: Base-Base interactions energy: -397.312 where: short stacking energy: -186.973 Base-Backbone interact. energy: -1.841 local terms energy: -199.122409 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -42.488 flat angles C4'-P-C4' energy: -36.827 flat angles P-C4'-P energy: -30.251 tors. eta vs tors. theta energy: -51.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -473.099044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.099044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.099044 (E_RNA) where: Base-Base interactions energy: -289.922 where: short stacking energy: -120.786 Base-Backbone interact. energy: 0.952 local terms energy: -184.128709 where: bonds (distance) C4'-P energy: -35.286 bonds (distance) P-C4' energy: -48.567 flat angles C4'-P-C4' energy: -44.443 flat angles P-C4'-P energy: -36.697 tors. eta vs tors. theta energy: -19.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -358.882013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.882013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.882013 (E_RNA) where: Base-Base interactions energy: -196.490 where: short stacking energy: -106.076 Base-Backbone interact. energy: -0.050 local terms energy: -162.341513 where: bonds (distance) C4'-P energy: -39.073 bonds (distance) P-C4' energy: -35.210 flat angles C4'-P-C4' energy: -42.842 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -19.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -353.001456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.001456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.001456 (E_RNA) where: Base-Base interactions energy: -211.824 where: short stacking energy: -108.643 Base-Backbone interact. energy: 0.318 local terms energy: -141.494797 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -39.140 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -15.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -273.022294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.022294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.022294 (E_RNA) where: Base-Base interactions energy: -128.330 where: short stacking energy: -80.812 Base-Backbone interact. energy: -0.157 local terms energy: -144.535361 where: bonds (distance) C4'-P energy: -38.542 bonds (distance) P-C4' energy: -38.366 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -12.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -809.630537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.630537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.630537 (E_RNA) where: Base-Base interactions energy: -548.690 where: short stacking energy: -241.554 Base-Backbone interact. energy: -0.397 local terms energy: -260.543823 where: bonds (distance) C4'-P energy: -45.760 bonds (distance) P-C4' energy: -47.814 flat angles C4'-P-C4' energy: -52.098 flat angles P-C4'-P energy: -34.835 tors. eta vs tors. theta energy: -80.037 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: 158 Temperature: 0.950000 Total energy: -728.915676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.915676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.915676 (E_RNA) where: Base-Base interactions energy: -494.158 where: short stacking energy: -195.800 Base-Backbone interact. energy: -1.015 local terms energy: -233.742301 where: bonds (distance) C4'-P energy: -38.376 bonds (distance) P-C4' energy: -46.289 flat angles C4'-P-C4' energy: -44.886 flat angles P-C4'-P energy: -39.738 tors. eta vs tors. theta energy: -64.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -679.768264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.768264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.768264 (E_RNA) where: Base-Base interactions energy: -457.119 where: short stacking energy: -188.296 Base-Backbone interact. energy: -0.032 local terms energy: -222.616920 where: bonds (distance) C4'-P energy: -43.866 bonds (distance) P-C4' energy: -47.381 flat angles C4'-P-C4' energy: -46.799 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -52.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -669.875903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.875903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.875903 (E_RNA) where: Base-Base interactions energy: -456.762 where: short stacking energy: -203.724 Base-Backbone interact. energy: 0.130 local terms energy: -213.243001 where: bonds (distance) C4'-P energy: -36.109 bonds (distance) P-C4' energy: -50.398 flat angles C4'-P-C4' energy: -47.672 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -52.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -648.808209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.808209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.808209 (E_RNA) where: Base-Base interactions energy: -453.242 where: short stacking energy: -189.761 Base-Backbone interact. energy: -0.818 local terms energy: -194.748287 where: bonds (distance) C4'-P energy: -34.193 bonds (distance) P-C4' energy: -38.048 flat angles C4'-P-C4' energy: -43.947 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -604.317141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.317141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.317141 (E_RNA) where: Base-Base interactions energy: -410.002 where: short stacking energy: -197.005 Base-Backbone interact. energy: -0.393 local terms energy: -193.921388 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -36.433 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -52.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -464.664851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.664851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.664851 (E_RNA) where: Base-Base interactions energy: -298.911 where: short stacking energy: -130.631 Base-Backbone interact. energy: 1.058 local terms energy: -166.812527 where: bonds (distance) C4'-P energy: -42.321 bonds (distance) P-C4' energy: -33.437 flat angles C4'-P-C4' energy: -42.161 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -24.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -347.822350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.822350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.822350 (E_RNA) where: Base-Base interactions energy: -203.954 where: short stacking energy: -99.138 Base-Backbone interact. energy: -0.046 local terms energy: -143.821694 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -35.538 flat angles C4'-P-C4' energy: -40.396 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -12.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -334.686566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.686566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.686566 (E_RNA) where: Base-Base interactions energy: -187.220 where: short stacking energy: -109.262 Base-Backbone interact. energy: 2.925 local terms energy: -150.391869 where: bonds (distance) C4'-P energy: -45.034 bonds (distance) P-C4' energy: -40.852 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -10.415 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: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -251.698059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.698059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.698059 (E_RNA) where: Base-Base interactions energy: -124.190 where: short stacking energy: -79.551 Base-Backbone interact. energy: -1.777 local terms energy: -125.731160 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -35.698 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -4.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -801.342504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.342504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.342504 (E_RNA) where: Base-Base interactions energy: -547.965 where: short stacking energy: -249.960 Base-Backbone interact. energy: -0.579 local terms energy: -252.799152 where: bonds (distance) C4'-P energy: -49.696 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -52.160 flat angles P-C4'-P energy: -39.010 tors. eta vs tors. theta energy: -78.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -728.959459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.959459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.959459 (E_RNA) where: Base-Base interactions energy: -489.815 where: short stacking energy: -214.859 Base-Backbone interact. energy: -0.723 local terms energy: -238.421105 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -50.098 flat angles C4'-P-C4' energy: -51.595 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: -60.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -696.258239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.258239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.258239 (E_RNA) where: Base-Base interactions energy: -479.040 where: short stacking energy: -211.222 Base-Backbone interact. energy: -1.006 local terms energy: -216.212243 where: bonds (distance) C4'-P energy: -36.177 bonds (distance) P-C4' energy: -35.326 flat angles C4'-P-C4' energy: -48.487 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -64.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -684.534322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.534322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.534322 (E_RNA) where: Base-Base interactions energy: -479.238 where: short stacking energy: -187.666 Base-Backbone interact. energy: -1.705 local terms energy: -203.591801 where: bonds (distance) C4'-P energy: -45.064 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -41.862 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -47.130 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: 5, replica: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -660.321562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.321562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.321562 (E_RNA) where: Base-Base interactions energy: -458.335 where: short stacking energy: -185.157 Base-Backbone interact. energy: 1.349 local terms energy: -203.335480 where: bonds (distance) C4'-P energy: -45.472 bonds (distance) P-C4' energy: -42.257 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -589.419892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.419892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.419892 (E_RNA) where: Base-Base interactions energy: -402.606 where: short stacking energy: -183.762 Base-Backbone interact. energy: -0.838 local terms energy: -185.975634 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -440.502981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.502981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.502981 (E_RNA) where: Base-Base interactions energy: -256.254 where: short stacking energy: -114.030 Base-Backbone interact. energy: -2.025 local terms energy: -182.223993 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -49.572 flat angles C4'-P-C4' energy: -45.657 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -24.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -358.265771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.265771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.265771 (E_RNA) where: Base-Base interactions energy: -200.938 where: short stacking energy: -98.144 Base-Backbone interact. energy: 1.399 local terms energy: -158.727006 where: bonds (distance) C4'-P energy: -45.677 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -17.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -365.390403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.390403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.390403 (E_RNA) where: Base-Base interactions energy: -203.846 where: short stacking energy: -114.616 Base-Backbone interact. energy: -1.631 local terms energy: -159.913528 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -43.463 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -26.298 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: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -264.732329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.732329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.732329 (E_RNA) where: Base-Base interactions energy: -126.847 where: short stacking energy: -71.950 Base-Backbone interact. energy: 3.774 local terms energy: -141.659493 where: bonds (distance) C4'-P energy: -44.811 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -37.837 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -0.545 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: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -796.388355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.388355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.388355 (E_RNA) where: Base-Base interactions energy: -545.758 where: short stacking energy: -246.816 Base-Backbone interact. energy: -0.038 local terms energy: -250.592926 where: bonds (distance) C4'-P energy: -48.504 bonds (distance) P-C4' energy: -43.386 flat angles C4'-P-C4' energy: -48.087 flat angles P-C4'-P energy: -37.261 tors. eta vs tors. theta energy: -73.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -742.938286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.938286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.938286 (E_RNA) where: Base-Base interactions energy: -500.308 where: short stacking energy: -228.196 Base-Backbone interact. energy: -0.330 local terms energy: -242.300547 where: bonds (distance) C4'-P energy: -51.355 bonds (distance) P-C4' energy: -41.054 flat angles C4'-P-C4' energy: -48.350 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -70.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -682.063428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.063428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.063428 (E_RNA) where: Base-Base interactions energy: -465.952 where: short stacking energy: -188.327 Base-Backbone interact. energy: -2.215 local terms energy: -213.896985 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -44.671 flat angles C4'-P-C4' energy: -49.717 flat angles P-C4'-P energy: -30.164 tors. eta vs tors. theta energy: -45.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -696.043231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.043231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.043231 (E_RNA) where: Base-Base interactions energy: -471.276 where: short stacking energy: -203.517 Base-Backbone interact. energy: -0.450 local terms energy: -224.317586 where: bonds (distance) C4'-P energy: -40.878 bonds (distance) P-C4' energy: -44.034 flat angles C4'-P-C4' energy: -45.711 flat angles P-C4'-P energy: -31.433 tors. eta vs tors. theta energy: -62.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -639.499604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.499604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.499604 (E_RNA) where: Base-Base interactions energy: -443.796 where: short stacking energy: -193.065 Base-Backbone interact. energy: -1.252 local terms energy: -194.451635 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -47.389 flat angles C4'-P-C4' energy: -37.279 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -42.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -599.383261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.383261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.383261 (E_RNA) where: Base-Base interactions energy: -404.211 where: short stacking energy: -169.771 Base-Backbone interact. energy: 2.670 local terms energy: -197.842233 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -40.021 flat angles C4'-P-C4' energy: -40.692 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -45.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -455.047313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.047313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.047313 (E_RNA) where: Base-Base interactions energy: -265.702 where: short stacking energy: -122.766 Base-Backbone interact. energy: -0.350 local terms energy: -188.996062 where: bonds (distance) C4'-P energy: -36.886 bonds (distance) P-C4' energy: -46.714 flat angles C4'-P-C4' energy: -44.843 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -33.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -382.370693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.370693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.370693 (E_RNA) where: Base-Base interactions energy: -230.115 where: short stacking energy: -137.073 Base-Backbone interact. energy: -0.242 local terms energy: -152.014053 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -19.668 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: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -387.703696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.703696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.703696 (E_RNA) where: Base-Base interactions energy: -215.539 where: short stacking energy: -107.815 Base-Backbone interact. energy: -0.343 local terms energy: -171.822314 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -35.464 tors. eta vs tors. theta energy: -22.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -227.900830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.900830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.900830 (E_RNA) where: Base-Base interactions energy: -102.590 where: short stacking energy: -63.389 Base-Backbone interact. energy: -0.570 local terms energy: -124.740759 where: bonds (distance) C4'-P energy: -40.070 bonds (distance) P-C4' energy: -37.701 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: 0.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -795.644740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.644740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.644740 (E_RNA) where: Base-Base interactions energy: -543.064 where: short stacking energy: -261.011 Base-Backbone interact. energy: -0.280 local terms energy: -252.300249 where: bonds (distance) C4'-P energy: -40.243 bonds (distance) P-C4' energy: -39.544 flat angles C4'-P-C4' energy: -56.134 flat angles P-C4'-P energy: -37.706 tors. eta vs tors. theta energy: -78.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -689.979458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.979458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.979458 (E_RNA) where: Base-Base interactions energy: -457.744 where: short stacking energy: -188.402 Base-Backbone interact. energy: -1.225 local terms energy: -231.009873 where: bonds (distance) C4'-P energy: -43.268 bonds (distance) P-C4' energy: -48.789 flat angles C4'-P-C4' energy: -47.893 flat angles P-C4'-P energy: -36.947 tors. eta vs tors. theta energy: -54.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -682.374535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.374535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.374535 (E_RNA) where: Base-Base interactions energy: -471.992 where: short stacking energy: -195.882 Base-Backbone interact. energy: -1.283 local terms energy: -209.099615 where: bonds (distance) C4'-P energy: -34.195 bonds (distance) P-C4' energy: -51.817 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -35.321 tors. eta vs tors. theta energy: -45.067 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: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -688.269780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.269780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.269780 (E_RNA) where: Base-Base interactions energy: -492.006 where: short stacking energy: -201.367 Base-Backbone interact. energy: -2.207 local terms energy: -194.056511 where: bonds (distance) C4'-P energy: -40.712 bonds (distance) P-C4' energy: -40.125 flat angles C4'-P-C4' energy: -44.807 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -43.298 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: 5, replica: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -641.822735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.822735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.822735 (E_RNA) where: Base-Base interactions energy: -424.229 where: short stacking energy: -184.580 Base-Backbone interact. energy: -1.886 local terms energy: -215.707813 where: bonds (distance) C4'-P energy: -43.504 bonds (distance) P-C4' energy: -39.949 flat angles C4'-P-C4' energy: -46.134 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -53.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -587.259389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.259389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.259389 (E_RNA) where: Base-Base interactions energy: -399.804 where: short stacking energy: -175.816 Base-Backbone interact. energy: -0.228 local terms energy: -187.227932 where: bonds (distance) C4'-P energy: -38.319 bonds (distance) P-C4' energy: -43.257 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -52.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -430.101106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.101106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.101106 (E_RNA) where: Base-Base interactions energy: -271.618 where: short stacking energy: -121.416 Base-Backbone interact. energy: 0.483 local terms energy: -158.966676 where: bonds (distance) C4'-P energy: -38.944 bonds (distance) P-C4' energy: -36.399 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -28.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -404.754396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.754396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.754396 (E_RNA) where: Base-Base interactions energy: -240.256 where: short stacking energy: -120.648 Base-Backbone interact. energy: 0.279 local terms energy: -164.777815 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -38.887 flat angles C4'-P-C4' energy: -42.321 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -28.571 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: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -333.003853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.003853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.003853 (E_RNA) where: Base-Base interactions energy: -187.278 where: short stacking energy: -96.519 Base-Backbone interact. energy: 4.172 local terms energy: -149.897522 where: bonds (distance) C4'-P energy: -32.901 bonds (distance) P-C4' energy: -40.166 flat angles C4'-P-C4' energy: -41.016 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -6.196 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: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -202.072016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.072016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.072016 (E_RNA) where: Base-Base interactions energy: -71.775 where: short stacking energy: -66.530 Base-Backbone interact. energy: 0.555 local terms energy: -130.851927 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: 0.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -786.870599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.870599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.870599 (E_RNA) where: Base-Base interactions energy: -539.509 where: short stacking energy: -240.118 Base-Backbone interact. energy: -0.675 local terms energy: -246.686196 where: bonds (distance) C4'-P energy: -42.167 bonds (distance) P-C4' energy: -49.032 flat angles C4'-P-C4' energy: -47.739 flat angles P-C4'-P energy: -38.395 tors. eta vs tors. theta energy: -69.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -695.968867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.968867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.968867 (E_RNA) where: Base-Base interactions energy: -465.343 where: short stacking energy: -200.095 Base-Backbone interact. energy: -1.155 local terms energy: -229.471407 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -48.420 flat angles C4'-P-C4' energy: -51.311 flat angles P-C4'-P energy: -36.834 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -726.434849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.434849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.434849 (E_RNA) where: Base-Base interactions energy: -498.896 where: short stacking energy: -223.221 Base-Backbone interact. energy: 0.359 local terms energy: -227.898020 where: bonds (distance) C4'-P energy: -47.027 bonds (distance) P-C4' energy: -39.769 flat angles C4'-P-C4' energy: -48.171 flat angles P-C4'-P energy: -35.032 tors. eta vs tors. theta energy: -57.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -682.516206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.516206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.516206 (E_RNA) where: Base-Base interactions energy: -462.572 where: short stacking energy: -195.589 Base-Backbone interact. energy: 0.426 local terms energy: -220.370104 where: bonds (distance) C4'-P energy: -48.642 bonds (distance) P-C4' energy: -46.544 flat angles C4'-P-C4' energy: -48.206 flat angles P-C4'-P energy: -28.025 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: 5, replica: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -643.666409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.666409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.666409 (E_RNA) where: Base-Base interactions energy: -431.649 where: short stacking energy: -193.648 Base-Backbone interact. energy: 0.203 local terms energy: -212.219910 where: bonds (distance) C4'-P energy: -41.783 bonds (distance) P-C4' energy: -37.137 flat angles C4'-P-C4' energy: -51.967 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -51.906 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: 6, replica: 5 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -574.101208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.101208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.101208 (E_RNA) where: Base-Base interactions energy: -392.209 where: short stacking energy: -165.179 Base-Backbone interact. energy: 1.681 local terms energy: -183.573656 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -429.291486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.291486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.291486 (E_RNA) where: Base-Base interactions energy: -264.142 where: short stacking energy: -114.665 Base-Backbone interact. energy: -2.348 local terms energy: -162.801988 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -41.792 flat angles C4'-P-C4' energy: -51.878 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -17.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -376.324333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.324333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.324333 (E_RNA) where: Base-Base interactions energy: -198.836 where: short stacking energy: -109.269 Base-Backbone interact. energy: 1.911 local terms energy: -179.399590 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -40.581 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -22.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -321.181215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.181215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.181215 (E_RNA) where: Base-Base interactions energy: -204.045 where: short stacking energy: -108.592 Base-Backbone interact. energy: -0.055 local terms energy: -117.081589 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -36.301 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -10.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -207.822138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.822138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.822138 (E_RNA) where: Base-Base interactions energy: -69.829 where: short stacking energy: -50.485 Base-Backbone interact. energy: 2.315 local terms energy: -140.308660 where: bonds (distance) C4'-P energy: -37.927 bonds (distance) P-C4' energy: -38.350 flat angles C4'-P-C4' energy: -43.512 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -4.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -802.886801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.886801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.886801 (E_RNA) where: Base-Base interactions energy: -547.564 where: short stacking energy: -235.724 Base-Backbone interact. energy: -0.077 local terms energy: -255.245703 where: bonds (distance) C4'-P energy: -49.774 bonds (distance) P-C4' energy: -47.887 flat angles C4'-P-C4' energy: -51.917 flat angles P-C4'-P energy: -33.040 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: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -746.516023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.516023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.516023 (E_RNA) where: Base-Base interactions energy: -495.050 where: short stacking energy: -207.900 Base-Backbone interact. energy: -0.695 local terms energy: -250.770416 where: bonds (distance) C4'-P energy: -47.071 bonds (distance) P-C4' energy: -54.109 flat angles C4'-P-C4' energy: -51.473 flat angles P-C4'-P energy: -33.948 tors. eta vs tors. theta energy: -64.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -699.695898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.695898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.695898 (E_RNA) where: Base-Base interactions energy: -488.118 where: short stacking energy: -222.104 Base-Backbone interact. energy: 1.119 local terms energy: -212.696736 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -35.135 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -61.810 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: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -685.908035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.908035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.908035 (E_RNA) where: Base-Base interactions energy: -482.851 where: short stacking energy: -211.139 Base-Backbone interact. energy: 0.895 local terms energy: -203.951692 where: bonds (distance) C4'-P energy: -42.890 bonds (distance) P-C4' energy: -38.373 flat angles C4'-P-C4' energy: -46.818 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -622.611536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.611536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.611536 (E_RNA) where: Base-Base interactions energy: -415.221 where: short stacking energy: -179.101 Base-Backbone interact. energy: -1.119 local terms energy: -206.271375 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -51.408 flat angles C4'-P-C4' energy: -45.450 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -595.393391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.393391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.393391 (E_RNA) where: Base-Base interactions energy: -398.783 where: short stacking energy: -172.412 Base-Backbone interact. energy: -0.334 local terms energy: -196.276748 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -35.464 flat angles C4'-P-C4' energy: -45.939 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -44.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -438.226652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.226652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.226652 (E_RNA) where: Base-Base interactions energy: -290.513 where: short stacking energy: -116.230 Base-Backbone interact. energy: -0.452 local terms energy: -147.262271 where: bonds (distance) C4'-P energy: -37.430 bonds (distance) P-C4' energy: -36.942 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -16.418 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: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -379.143143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.143143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.143143 (E_RNA) where: Base-Base interactions energy: -219.285 where: short stacking energy: -119.800 Base-Backbone interact. energy: -0.562 local terms energy: -159.295658 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -21.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -333.616859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.616859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.616859 (E_RNA) where: Base-Base interactions energy: -173.064 where: short stacking energy: -78.982 Base-Backbone interact. energy: 0.776 local terms energy: -161.329046 where: bonds (distance) C4'-P energy: -47.035 bonds (distance) P-C4' energy: -34.737 flat angles C4'-P-C4' energy: -39.903 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -14.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -188.789617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.789617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.789617 (E_RNA) where: Base-Base interactions energy: -54.684 where: short stacking energy: -43.288 Base-Backbone interact. energy: -1.514 local terms energy: -132.592057 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -37.859 flat angles C4'-P-C4' energy: -38.125 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: 6.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -768.746462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.746462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.746462 (E_RNA) where: Base-Base interactions energy: -517.024 where: short stacking energy: -225.596 Base-Backbone interact. energy: -2.050 local terms energy: -249.672484 where: bonds (distance) C4'-P energy: -51.901 bonds (distance) P-C4' energy: -43.434 flat angles C4'-P-C4' energy: -50.700 flat angles P-C4'-P energy: -37.034 tors. eta vs tors. theta energy: -66.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -800.943762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.943762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.943762 (E_RNA) where: Base-Base interactions energy: -549.304 where: short stacking energy: -250.342 Base-Backbone interact. energy: -1.659 local terms energy: -249.981003 where: bonds (distance) C4'-P energy: -39.406 bonds (distance) P-C4' energy: -47.319 flat angles C4'-P-C4' energy: -49.028 flat angles P-C4'-P energy: -35.766 tors. eta vs tors. theta energy: -78.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -670.664179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.664179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.664179 (E_RNA) where: Base-Base interactions energy: -457.903 where: short stacking energy: -198.434 Base-Backbone interact. energy: -2.271 local terms energy: -210.490088 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -49.784 flat angles P-C4'-P energy: -32.726 tors. eta vs tors. theta energy: -45.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -663.207480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.207480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.207480 (E_RNA) where: Base-Base interactions energy: -451.713 where: short stacking energy: -202.291 Base-Backbone interact. energy: 0.282 local terms energy: -211.776691 where: bonds (distance) C4'-P energy: -44.600 bonds (distance) P-C4' energy: -46.580 flat angles C4'-P-C4' energy: -43.900 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -658.139205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.139205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.139205 (E_RNA) where: Base-Base interactions energy: -455.660 where: short stacking energy: -196.273 Base-Backbone interact. energy: -0.239 local terms energy: -202.240466 where: bonds (distance) C4'-P energy: -36.449 bonds (distance) P-C4' energy: -37.978 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -35.100 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: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -572.808055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.808055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.808055 (E_RNA) where: Base-Base interactions energy: -387.634 where: short stacking energy: -183.211 Base-Backbone interact. energy: -0.318 local terms energy: -184.856144 where: bonds (distance) C4'-P energy: -36.809 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -45.156 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -46.362 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: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -397.213061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.213061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.213061 (E_RNA) where: Base-Base interactions energy: -232.411 where: short stacking energy: -135.669 Base-Backbone interact. energy: -0.969 local terms energy: -163.833198 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -45.430 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -20.983 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: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -487.416082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.416082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.416082 (E_RNA) where: Base-Base interactions energy: -317.566 where: short stacking energy: -151.857 Base-Backbone interact. energy: -1.725 local terms energy: -168.124486 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -38.760 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -27.650 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: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -306.012411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.012411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.012411 (E_RNA) where: Base-Base interactions energy: -179.524 where: short stacking energy: -88.070 Base-Backbone interact. energy: -0.039 local terms energy: -126.449576 where: bonds (distance) C4'-P energy: -36.451 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -3.399 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: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -189.750709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.750709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.750709 (E_RNA) where: Base-Base interactions energy: -67.509 where: short stacking energy: -62.547 Base-Backbone interact. energy: -0.792 local terms energy: -121.449687 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: 1.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -759.025687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.025687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.025687 (E_RNA) where: Base-Base interactions energy: -536.320 where: short stacking energy: -229.695 Base-Backbone interact. energy: 2.565 local terms energy: -225.270300 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -48.610 flat angles C4'-P-C4' energy: -45.489 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -63.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -786.519565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.519565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.519565 (E_RNA) where: Base-Base interactions energy: -538.097 where: short stacking energy: -238.023 Base-Backbone interact. energy: 0.246 local terms energy: -248.668442 where: bonds (distance) C4'-P energy: -41.551 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -51.235 flat angles P-C4'-P energy: -37.010 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: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -673.026165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.026165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.026165 (E_RNA) where: Base-Base interactions energy: -486.979 where: short stacking energy: -187.489 Base-Backbone interact. energy: -0.951 local terms energy: -185.096171 where: bonds (distance) C4'-P energy: -35.302 bonds (distance) P-C4' energy: -34.913 flat angles C4'-P-C4' energy: -43.310 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -41.164 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: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -654.296711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.296711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.296711 (E_RNA) where: Base-Base interactions energy: -445.416 where: short stacking energy: -176.072 Base-Backbone interact. energy: -1.576 local terms energy: -207.305385 where: bonds (distance) C4'-P energy: -45.890 bonds (distance) P-C4' energy: -46.368 flat angles C4'-P-C4' energy: -47.063 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -42.019 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: 5, replica: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -654.567622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.567622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.567622 (E_RNA) where: Base-Base interactions energy: -453.524 where: short stacking energy: -195.309 Base-Backbone interact. energy: -1.486 local terms energy: -199.557088 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -45.909 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -53.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -535.692672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.692672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.692672 (E_RNA) where: Base-Base interactions energy: -345.756 where: short stacking energy: -156.426 Base-Backbone interact. energy: -0.714 local terms energy: -189.222226 where: bonds (distance) C4'-P energy: -44.958 bonds (distance) P-C4' energy: -41.817 flat angles C4'-P-C4' energy: -36.636 flat angles P-C4'-P energy: -30.318 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: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -408.404752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.404752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.404752 (E_RNA) where: Base-Base interactions energy: -242.402 where: short stacking energy: -123.905 Base-Backbone interact. energy: -1.740 local terms energy: -164.263019 where: bonds (distance) C4'-P energy: -39.472 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -40.038 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -20.986 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: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -489.717234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.717234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.717234 (E_RNA) where: Base-Base interactions energy: -328.408 where: short stacking energy: -147.219 Base-Backbone interact. energy: 1.141 local terms energy: -162.450305 where: bonds (distance) C4'-P energy: -37.967 bonds (distance) P-C4' energy: -40.699 flat angles C4'-P-C4' energy: -37.780 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -23.546 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: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -334.051013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.051013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.051013 (E_RNA) where: Base-Base interactions energy: -196.164 where: short stacking energy: -94.063 Base-Backbone interact. energy: 1.593 local terms energy: -139.480558 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -45.466 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: 1.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -199.496162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.496162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.496162 (E_RNA) where: Base-Base interactions energy: -57.726 where: short stacking energy: -49.776 Base-Backbone interact. energy: -0.524 local terms energy: -141.246746 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -0.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -798.514660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.514660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.514660 (E_RNA) where: Base-Base interactions energy: -542.964 where: short stacking energy: -235.766 Base-Backbone interact. energy: -0.605 local terms energy: -254.945827 where: bonds (distance) C4'-P energy: -46.851 bonds (distance) P-C4' energy: -40.479 flat angles C4'-P-C4' energy: -53.197 flat angles P-C4'-P energy: -38.096 tors. eta vs tors. theta energy: -76.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -741.677304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.677304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.677304 (E_RNA) where: Base-Base interactions energy: -504.135 where: short stacking energy: -213.522 Base-Backbone interact. energy: -0.364 local terms energy: -237.178262 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -47.672 flat angles C4'-P-C4' energy: -47.299 flat angles P-C4'-P energy: -37.595 tors. eta vs tors. theta energy: -59.436 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: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -684.492379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.492379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.492379 (E_RNA) where: Base-Base interactions energy: -460.470 where: short stacking energy: -205.786 Base-Backbone interact. energy: 0.058 local terms energy: -224.080785 where: bonds (distance) C4'-P energy: -46.963 bonds (distance) P-C4' energy: -44.720 flat angles C4'-P-C4' energy: -49.902 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -669.379038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.379038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.379038 (E_RNA) where: Base-Base interactions energy: -460.874 where: short stacking energy: -177.051 Base-Backbone interact. energy: 0.409 local terms energy: -208.914065 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -47.347 flat angles C4'-P-C4' energy: -46.511 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -44.007 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: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -643.535169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.535169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.535169 (E_RNA) where: Base-Base interactions energy: -453.299 where: short stacking energy: -197.274 Base-Backbone interact. energy: 1.614 local terms energy: -191.849963 where: bonds (distance) C4'-P energy: -37.666 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -27.530 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: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -557.225898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.225898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.225898 (E_RNA) where: Base-Base interactions energy: -371.591 where: short stacking energy: -170.368 Base-Backbone interact. energy: -1.295 local terms energy: -184.339630 where: bonds (distance) C4'-P energy: -37.646 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -38.426 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -44.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -536.375543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.375543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.375543 (E_RNA) where: Base-Base interactions energy: -330.393 where: short stacking energy: -145.663 Base-Backbone interact. energy: -0.218 local terms energy: -205.764615 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -41.706 flat angles C4'-P-C4' energy: -49.998 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -40.480 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: 8, replica: 7 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -391.111818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.111818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.111818 (E_RNA) where: Base-Base interactions energy: -225.889 where: short stacking energy: -126.759 Base-Backbone interact. energy: -0.911 local terms energy: -164.312266 where: bonds (distance) C4'-P energy: -42.546 bonds (distance) P-C4' energy: -34.770 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -25.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -346.439555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.439555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.439555 (E_RNA) where: Base-Base interactions energy: -212.931 where: short stacking energy: -109.471 Base-Backbone interact. energy: -0.967 local terms energy: -132.542057 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -35.792 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -13.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -212.923296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.923296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.923296 (E_RNA) where: Base-Base interactions energy: -81.250 where: short stacking energy: -69.741 Base-Backbone interact. energy: -2.005 local terms energy: -129.668111 where: bonds (distance) C4'-P energy: -35.592 bonds (distance) P-C4' energy: -35.426 flat angles C4'-P-C4' energy: -39.439 flat angles P-C4'-P energy: -21.904 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: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -781.038181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.038181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.038181 (E_RNA) where: Base-Base interactions energy: -533.654 where: short stacking energy: -234.676 Base-Backbone interact. energy: -0.252 local terms energy: -247.131731 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -53.344 flat angles P-C4'-P energy: -35.749 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: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -730.558131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.558131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.558131 (E_RNA) where: Base-Base interactions energy: -494.600 where: short stacking energy: -217.893 Base-Backbone interact. energy: -0.566 local terms energy: -235.391783 where: bonds (distance) C4'-P energy: -47.101 bonds (distance) P-C4' energy: -50.676 flat angles C4'-P-C4' energy: -51.445 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -58.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -695.497379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.497379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.497379 (E_RNA) where: Base-Base interactions energy: -485.631 where: short stacking energy: -212.643 Base-Backbone interact. energy: -1.315 local terms energy: -208.551304 where: bonds (distance) C4'-P energy: -36.910 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -44.050 flat angles P-C4'-P energy: -32.249 tors. eta vs tors. theta energy: -52.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -659.107372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.107372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.107372 (E_RNA) where: Base-Base interactions energy: -445.334 where: short stacking energy: -201.670 Base-Backbone interact. energy: 2.762 local terms energy: -216.535467 where: bonds (distance) C4'-P energy: -38.474 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -47.226 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -57.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -622.814011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.814011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.814011 (E_RNA) where: Base-Base interactions energy: -427.703 where: short stacking energy: -158.226 Base-Backbone interact. energy: -2.402 local terms energy: -192.708392 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -37.273 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -552.378677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.378677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.378677 (E_RNA) where: Base-Base interactions energy: -353.203 where: short stacking energy: -157.032 Base-Backbone interact. energy: -0.860 local terms energy: -198.315565 where: bonds (distance) C4'-P energy: -41.463 bonds (distance) P-C4' energy: -48.465 flat angles C4'-P-C4' energy: -41.577 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -41.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -491.684416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.684416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.684416 (E_RNA) where: Base-Base interactions energy: -310.361 where: short stacking energy: -141.250 Base-Backbone interact. energy: -1.067 local terms energy: -180.255873 where: bonds (distance) C4'-P energy: -34.529 bonds (distance) P-C4' energy: -40.608 flat angles C4'-P-C4' energy: -42.800 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -30.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -410.184230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.184230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.184230 (E_RNA) where: Base-Base interactions energy: -255.755 where: short stacking energy: -119.238 Base-Backbone interact. energy: -0.278 local terms energy: -154.150810 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -36.465 flat angles C4'-P-C4' energy: -38.873 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -22.587 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: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -342.959057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.959057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.959057 (E_RNA) where: Base-Base interactions energy: -205.657 where: short stacking energy: -101.017 Base-Backbone interact. energy: 0.693 local terms energy: -137.995204 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -35.544 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -12.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -239.228862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.228862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.228862 (E_RNA) where: Base-Base interactions energy: -102.915 where: short stacking energy: -70.964 Base-Backbone interact. energy: 0.905 local terms energy: -137.218815 where: bonds (distance) C4'-P energy: -42.576 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -10.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -793.737668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.737668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.737668 (E_RNA) where: Base-Base interactions energy: -539.664 where: short stacking energy: -228.076 Base-Backbone interact. energy: -0.102 local terms energy: -253.971855 where: bonds (distance) C4'-P energy: -52.245 bonds (distance) P-C4' energy: -47.645 flat angles C4'-P-C4' energy: -48.188 flat angles P-C4'-P energy: -35.794 tors. eta vs tors. theta energy: -70.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -731.501628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.501628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.501628 (E_RNA) where: Base-Base interactions energy: -505.915 where: short stacking energy: -229.472 Base-Backbone interact. energy: -0.425 local terms energy: -225.161948 where: bonds (distance) C4'-P energy: -42.464 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -43.825 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -60.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -697.243282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.243282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.243282 (E_RNA) where: Base-Base interactions energy: -490.553 where: short stacking energy: -190.024 Base-Backbone interact. energy: 0.596 local terms energy: -207.285925 where: bonds (distance) C4'-P energy: -44.883 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -37.240 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -671.974260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.974260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.974260 (E_RNA) where: Base-Base interactions energy: -451.928 where: short stacking energy: -192.000 Base-Backbone interact. energy: -0.569 local terms energy: -219.476828 where: bonds (distance) C4'-P energy: -44.328 bonds (distance) P-C4' energy: -41.459 flat angles C4'-P-C4' energy: -44.793 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -59.217 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: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -601.614608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.614608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.614608 (E_RNA) where: Base-Base interactions energy: -389.594 where: short stacking energy: -178.975 Base-Backbone interact. energy: -0.623 local terms energy: -211.397826 where: bonds (distance) C4'-P energy: -47.532 bonds (distance) P-C4' energy: -43.984 flat angles C4'-P-C4' energy: -43.323 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -48.357 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: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -635.105910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.105910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.105910 (E_RNA) where: Base-Base interactions energy: -455.143 where: short stacking energy: -178.970 Base-Backbone interact. energy: -1.191 local terms energy: -178.772242 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -42.174 flat angles C4'-P-C4' energy: -44.088 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -485.874502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.874502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.874502 (E_RNA) where: Base-Base interactions energy: -333.737 where: short stacking energy: -147.737 Base-Backbone interact. energy: 1.743 local terms energy: -153.880023 where: bonds (distance) C4'-P energy: -40.192 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -32.069 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: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -435.461568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.461568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.461568 (E_RNA) where: Base-Base interactions energy: -261.393 where: short stacking energy: -118.266 Base-Backbone interact. energy: -0.788 local terms energy: -173.280662 where: bonds (distance) C4'-P energy: -37.678 bonds (distance) P-C4' energy: -48.954 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -33.924 tors. eta vs tors. theta energy: -18.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -361.322999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.322999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.322999 (E_RNA) where: Base-Base interactions energy: -213.791 where: short stacking energy: -102.125 Base-Backbone interact. energy: -1.042 local terms energy: -146.490390 where: bonds (distance) C4'-P energy: -35.093 bonds (distance) P-C4' energy: -34.398 flat angles C4'-P-C4' energy: -39.409 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -17.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -243.114694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.114694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.114694 (E_RNA) where: Base-Base interactions energy: -118.699 where: short stacking energy: -83.253 Base-Backbone interact. energy: 0.610 local terms energy: -125.025466 where: bonds (distance) C4'-P energy: -36.367 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -1.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -811.274096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.274096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.274096 (E_RNA) where: Base-Base interactions energy: -549.694 where: short stacking energy: -248.526 Base-Backbone interact. energy: -0.129 local terms energy: -261.451310 where: bonds (distance) C4'-P energy: -44.240 bonds (distance) P-C4' energy: -47.907 flat angles C4'-P-C4' energy: -51.463 flat angles P-C4'-P energy: -35.633 tors. eta vs tors. theta energy: -82.209 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: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -731.975328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.975328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.975328 (E_RNA) where: Base-Base interactions energy: -499.290 where: short stacking energy: -203.355 Base-Backbone interact. energy: -0.967 local terms energy: -231.718958 where: bonds (distance) C4'-P energy: -43.208 bonds (distance) P-C4' energy: -49.529 flat angles C4'-P-C4' energy: -42.453 flat angles P-C4'-P energy: -32.748 tors. eta vs tors. theta energy: -63.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -689.715908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.715908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.715908 (E_RNA) where: Base-Base interactions energy: -482.671 where: short stacking energy: -196.115 Base-Backbone interact. energy: 0.220 local terms energy: -207.264949 where: bonds (distance) C4'-P energy: -45.049 bonds (distance) P-C4' energy: -45.804 flat angles C4'-P-C4' energy: -41.890 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -676.258344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.258344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.258344 (E_RNA) where: Base-Base interactions energy: -463.879 where: short stacking energy: -194.186 Base-Backbone interact. energy: -0.438 local terms energy: -211.940726 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -47.715 flat angles C4'-P-C4' energy: -52.318 flat angles P-C4'-P energy: -30.498 tors. eta vs tors. theta energy: -50.937 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: 169 Temperature: 1.100000 Total energy: -620.642918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.642918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.642918 (E_RNA) where: Base-Base interactions energy: -398.475 where: short stacking energy: -184.179 Base-Backbone interact. energy: -0.966 local terms energy: -221.201501 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -49.588 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -552.211133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.211133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.211133 (E_RNA) where: Base-Base interactions energy: -377.759 where: short stacking energy: -158.944 Base-Backbone interact. energy: -1.273 local terms energy: -173.179915 where: bonds (distance) C4'-P energy: -41.460 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -29.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -500.089526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.089526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.089526 (E_RNA) where: Base-Base interactions energy: -328.893 where: short stacking energy: -151.909 Base-Backbone interact. energy: -0.276 local terms energy: -170.920834 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -40.616 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -33.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -414.599783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.599783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.599783 (E_RNA) where: Base-Base interactions energy: -267.128 where: short stacking energy: -118.142 Base-Backbone interact. energy: 2.597 local terms energy: -150.068849 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -48.233 flat angles C4'-P-C4' energy: -37.684 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -14.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -386.783272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.783272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.783272 (E_RNA) where: Base-Base interactions energy: -226.223 where: short stacking energy: -95.069 Base-Backbone interact. energy: -0.866 local terms energy: -159.694499 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -37.282 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -22.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -206.344856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.344856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.344856 (E_RNA) where: Base-Base interactions energy: -67.444 where: short stacking energy: -66.129 Base-Backbone interact. energy: 0.444 local terms energy: -139.344708 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -42.352 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: 0.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -798.717151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.717151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.717151 (E_RNA) where: Base-Base interactions energy: -545.236 where: short stacking energy: -251.737 Base-Backbone interact. energy: -0.509 local terms energy: -252.972321 where: bonds (distance) C4'-P energy: -47.903 bonds (distance) P-C4' energy: -42.945 flat angles C4'-P-C4' energy: -53.638 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -75.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -732.209265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.209265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.209265 (E_RNA) where: Base-Base interactions energy: -495.238 where: short stacking energy: -218.202 Base-Backbone interact. energy: 1.122 local terms energy: -238.092743 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -50.860 flat angles P-C4'-P energy: -39.559 tors. eta vs tors. theta energy: -63.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -690.053500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.053500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.053500 (E_RNA) where: Base-Base interactions energy: -466.771 where: short stacking energy: -208.527 Base-Backbone interact. energy: 1.054 local terms energy: -224.336845 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -44.882 flat angles C4'-P-C4' energy: -51.533 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -56.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -664.651370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.651370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.651370 (E_RNA) where: Base-Base interactions energy: -459.564 where: short stacking energy: -199.664 Base-Backbone interact. energy: 0.463 local terms energy: -205.550168 where: bonds (distance) C4'-P energy: -39.983 bonds (distance) P-C4' energy: -38.392 flat angles C4'-P-C4' energy: -49.068 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -53.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -621.124848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.124848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.124848 (E_RNA) where: Base-Base interactions energy: -399.938 where: short stacking energy: -176.674 Base-Backbone interact. energy: -1.239 local terms energy: -219.948184 where: bonds (distance) C4'-P energy: -47.705 bonds (distance) P-C4' energy: -45.910 flat angles C4'-P-C4' energy: -35.761 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -54.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -554.397637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.397637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.397637 (E_RNA) where: Base-Base interactions energy: -370.754 where: short stacking energy: -156.924 Base-Backbone interact. energy: -1.173 local terms energy: -182.471128 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -40.774 flat angles C4'-P-C4' energy: -46.504 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -35.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -529.310381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.310381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.310381 (E_RNA) where: Base-Base interactions energy: -341.684 where: short stacking energy: -149.275 Base-Backbone interact. energy: -0.213 local terms energy: -187.413338 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -38.870 flat angles C4'-P-C4' energy: -41.875 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -33.595 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: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -453.544319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.544319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.544319 (E_RNA) where: Base-Base interactions energy: -295.953 where: short stacking energy: -118.797 Base-Backbone interact. energy: 3.231 local terms energy: -160.822048 where: bonds (distance) C4'-P energy: -43.255 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -36.493 flat angles P-C4'-P energy: -29.432 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: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -319.847048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.847048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.847048 (E_RNA) where: Base-Base interactions energy: -163.171 where: short stacking energy: -84.070 Base-Backbone interact. energy: 0.863 local terms energy: -157.539079 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -38.150 flat angles C4'-P-C4' energy: -43.249 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: -8.367 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: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -200.936146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.936146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.936146 (E_RNA) where: Base-Base interactions energy: -60.503 where: short stacking energy: -55.988 Base-Backbone interact. energy: -1.730 local terms energy: -138.703273 where: bonds (distance) C4'-P energy: -47.079 bonds (distance) P-C4' energy: -52.854 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: 6.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -818.714333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.714333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.714333 (E_RNA) where: Base-Base interactions energy: -560.832 where: short stacking energy: -242.199 Base-Backbone interact. energy: -0.833 local terms energy: -257.050132 where: bonds (distance) C4'-P energy: -42.925 bonds (distance) P-C4' energy: -46.240 flat angles C4'-P-C4' energy: -46.628 flat angles P-C4'-P energy: -40.005 tors. eta vs tors. theta energy: -81.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -704.349193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.349193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.349193 (E_RNA) where: Base-Base interactions energy: -472.855 where: short stacking energy: -204.229 Base-Backbone interact. energy: -1.262 local terms energy: -230.232687 where: bonds (distance) C4'-P energy: -46.150 bonds (distance) P-C4' energy: -49.432 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -35.264 tors. eta vs tors. theta energy: -55.041 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: 3, replica: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -715.546084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.546084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.546084 (E_RNA) where: Base-Base interactions energy: -494.336 where: short stacking energy: -212.037 Base-Backbone interact. energy: -1.644 local terms energy: -219.565727 where: bonds (distance) C4'-P energy: -40.582 bonds (distance) P-C4' energy: -40.028 flat angles C4'-P-C4' energy: -46.177 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -65.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -672.099660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.099660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.099660 (E_RNA) where: Base-Base interactions energy: -469.902 where: short stacking energy: -195.707 Base-Backbone interact. energy: -0.145 local terms energy: -202.052161 where: bonds (distance) C4'-P energy: -38.513 bonds (distance) P-C4' energy: -41.136 flat angles C4'-P-C4' energy: -41.077 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -51.151 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: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -617.694021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.694021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.694021 (E_RNA) where: Base-Base interactions energy: -417.136 where: short stacking energy: -178.122 Base-Backbone interact. energy: -1.485 local terms energy: -199.072647 where: bonds (distance) C4'-P energy: -37.554 bonds (distance) P-C4' energy: -43.818 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -51.357 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: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -592.869496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.869496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.869496 (E_RNA) where: Base-Base interactions energy: -406.292 where: short stacking energy: -175.608 Base-Backbone interact. energy: -1.645 local terms energy: -184.932683 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -49.762 flat angles C4'-P-C4' energy: -47.374 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -43.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -518.454813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.454813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.454813 (E_RNA) where: Base-Base interactions energy: -337.468 where: short stacking energy: -150.445 Base-Backbone interact. energy: -0.772 local terms energy: -180.215174 where: bonds (distance) C4'-P energy: -45.164 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -31.455 tors. eta vs tors. theta energy: -25.508 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: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -510.831398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.831398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.831398 (E_RNA) where: Base-Base interactions energy: -324.219 where: short stacking energy: -153.785 Base-Backbone interact. energy: -1.269 local terms energy: -185.343679 where: bonds (distance) C4'-P energy: -33.336 bonds (distance) P-C4' energy: -35.954 flat angles C4'-P-C4' energy: -37.418 flat angles P-C4'-P energy: -40.239 tors. eta vs tors. theta energy: -38.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -354.822380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.822380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.822380 (E_RNA) where: Base-Base interactions energy: -212.160 where: short stacking energy: -110.028 Base-Backbone interact. energy: -0.924 local terms energy: -141.738567 where: bonds (distance) C4'-P energy: -41.628 bonds (distance) P-C4' energy: -35.263 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -12.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -189.021088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.021088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.021088 (E_RNA) where: Base-Base interactions energy: -57.966 where: short stacking energy: -43.928 Base-Backbone interact. energy: -0.584 local terms energy: -130.471236 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -45.422 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: 5.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -813.540830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.540830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.540830 (E_RNA) where: Base-Base interactions energy: -548.176 where: short stacking energy: -247.931 Base-Backbone interact. energy: -0.007 local terms energy: -265.357815 where: bonds (distance) C4'-P energy: -47.987 bonds (distance) P-C4' energy: -46.199 flat angles C4'-P-C4' energy: -52.701 flat angles P-C4'-P energy: -36.165 tors. eta vs tors. theta energy: -82.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -728.625705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.625705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.625705 (E_RNA) where: Base-Base interactions energy: -501.912 where: short stacking energy: -229.740 Base-Backbone interact. energy: 1.652 local terms energy: -228.366335 where: bonds (distance) C4'-P energy: -41.059 bonds (distance) P-C4' energy: -38.629 flat angles C4'-P-C4' energy: -55.190 flat angles P-C4'-P energy: -35.944 tors. eta vs tors. theta energy: -57.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -716.485124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.485124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.485124 (E_RNA) where: Base-Base interactions energy: -488.299 where: short stacking energy: -218.308 Base-Backbone interact. energy: -0.699 local terms energy: -227.486884 where: bonds (distance) C4'-P energy: -34.369 bonds (distance) P-C4' energy: -45.452 flat angles C4'-P-C4' energy: -52.862 flat angles P-C4'-P energy: -34.462 tors. eta vs tors. theta energy: -60.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -648.507827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.507827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.507827 (E_RNA) where: Base-Base interactions energy: -438.324 where: short stacking energy: -184.205 Base-Backbone interact. energy: 0.032 local terms energy: -210.214972 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -44.013 flat angles C4'-P-C4' energy: -47.381 flat angles P-C4'-P energy: -34.591 tors. eta vs tors. theta energy: -43.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -602.504596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.504596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.504596 (E_RNA) where: Base-Base interactions energy: -407.354 where: short stacking energy: -180.611 Base-Backbone interact. energy: -1.049 local terms energy: -194.101782 where: bonds (distance) C4'-P energy: -39.115 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -49.099 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -50.522 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: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -562.353996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.353996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.353996 (E_RNA) where: Base-Base interactions energy: -381.002 where: short stacking energy: -163.631 Base-Backbone interact. energy: 0.040 local terms energy: -181.391486 where: bonds (distance) C4'-P energy: -35.663 bonds (distance) P-C4' energy: -43.120 flat angles C4'-P-C4' energy: -41.046 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -41.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -514.268006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.268006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.268006 (E_RNA) where: Base-Base interactions energy: -322.302 where: short stacking energy: -143.987 Base-Backbone interact. energy: -0.594 local terms energy: -191.372884 where: bonds (distance) C4'-P energy: -50.980 bonds (distance) P-C4' energy: -35.900 flat angles C4'-P-C4' energy: -40.375 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -32.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -500.858780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.858780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.858780 (E_RNA) where: Base-Base interactions energy: -321.224 where: short stacking energy: -148.833 Base-Backbone interact. energy: -0.434 local terms energy: -179.201149 where: bonds (distance) C4'-P energy: -31.225 bonds (distance) P-C4' energy: -40.333 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -44.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -375.916453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.916453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.916453 (E_RNA) where: Base-Base interactions energy: -221.440 where: short stacking energy: -106.851 Base-Backbone interact. energy: -1.885 local terms energy: -152.591144 where: bonds (distance) C4'-P energy: -48.809 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -16.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -200.126287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.126287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.126287 (E_RNA) where: Base-Base interactions energy: -71.530 where: short stacking energy: -42.839 Base-Backbone interact. energy: 0.309 local terms energy: -128.905104 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -46.854 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -0.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -822.105065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.105065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.105065 (E_RNA) where: Base-Base interactions energy: -558.689 where: short stacking energy: -250.333 Base-Backbone interact. energy: -0.147 local terms energy: -263.269584 where: bonds (distance) C4'-P energy: -48.415 bonds (distance) P-C4' energy: -48.074 flat angles C4'-P-C4' energy: -51.591 flat angles P-C4'-P energy: -37.076 tors. eta vs tors. theta energy: -78.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -734.189485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.189485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.189485 (E_RNA) where: Base-Base interactions energy: -504.224 where: short stacking energy: -212.213 Base-Backbone interact. energy: -1.438 local terms energy: -228.527019 where: bonds (distance) C4'-P energy: -47.293 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -50.245 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -56.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -717.126447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.126447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.126447 (E_RNA) where: Base-Base interactions energy: -489.926 where: short stacking energy: -200.170 Base-Backbone interact. energy: -0.167 local terms energy: -227.033512 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -46.259 flat angles C4'-P-C4' energy: -47.147 flat angles P-C4'-P energy: -33.260 tors. eta vs tors. theta energy: -63.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -630.203304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.203304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.203304 (E_RNA) where: Base-Base interactions energy: -410.198 where: short stacking energy: -183.239 Base-Backbone interact. energy: -0.201 local terms energy: -219.804733 where: bonds (distance) C4'-P energy: -42.581 bonds (distance) P-C4' energy: -48.545 flat angles C4'-P-C4' energy: -45.790 flat angles P-C4'-P energy: -33.775 tors. eta vs tors. theta energy: -49.114 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: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -608.817302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.817302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.817302 (E_RNA) where: Base-Base interactions energy: -422.921 where: short stacking energy: -159.410 Base-Backbone interact. energy: -1.591 local terms energy: -184.305548 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -44.315 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -42.385 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: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -540.614218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.614218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.614218 (E_RNA) where: Base-Base interactions energy: -349.397 where: short stacking energy: -158.342 Base-Backbone interact. energy: -1.447 local terms energy: -189.769909 where: bonds (distance) C4'-P energy: -46.100 bonds (distance) P-C4' energy: -39.774 flat angles C4'-P-C4' energy: -42.446 flat angles P-C4'-P energy: -31.436 tors. eta vs tors. theta energy: -30.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -539.842596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.842596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.842596 (E_RNA) where: Base-Base interactions energy: -365.367 where: short stacking energy: -147.006 Base-Backbone interact. energy: -0.923 local terms energy: -173.551681 where: bonds (distance) C4'-P energy: -38.307 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -39.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -445.231659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.231659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.231659 (E_RNA) where: Base-Base interactions energy: -269.725 where: short stacking energy: -123.934 Base-Backbone interact. energy: 0.346 local terms energy: -175.852441 where: bonds (distance) C4'-P energy: -33.680 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -47.383 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -31.958 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: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -365.922399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.922399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.922399 (E_RNA) where: Base-Base interactions energy: -215.610 where: short stacking energy: -115.148 Base-Backbone interact. energy: -1.169 local terms energy: -149.142978 where: bonds (distance) C4'-P energy: -37.516 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -37.400 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -18.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -199.000301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.000301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.000301 (E_RNA) where: Base-Base interactions energy: -64.237 where: short stacking energy: -56.874 Base-Backbone interact. energy: -2.332 local terms energy: -132.431011 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -39.796 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: 5.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -791.162326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.162326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.162326 (E_RNA) where: Base-Base interactions energy: -540.764 where: short stacking energy: -245.698 Base-Backbone interact. energy: -0.061 local terms energy: -250.337162 where: bonds (distance) C4'-P energy: -44.403 bonds (distance) P-C4' energy: -46.007 flat angles C4'-P-C4' energy: -49.486 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -80.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -734.694846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.694846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.694846 (E_RNA) where: Base-Base interactions energy: -496.329 where: short stacking energy: -213.874 Base-Backbone interact. energy: -1.265 local terms energy: -237.100171 where: bonds (distance) C4'-P energy: -49.387 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -48.665 flat angles P-C4'-P energy: -30.818 tors. eta vs tors. theta energy: -64.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -711.316743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.316743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.316743 (E_RNA) where: Base-Base interactions energy: -494.231 where: short stacking energy: -226.334 Base-Backbone interact. energy: -0.754 local terms energy: -216.331290 where: bonds (distance) C4'-P energy: -34.389 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -47.190 flat angles P-C4'-P energy: -30.781 tors. eta vs tors. theta energy: -59.347 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: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -646.529430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.529430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.529430 (E_RNA) where: Base-Base interactions energy: -414.151 where: short stacking energy: -200.857 Base-Backbone interact. energy: -0.531 local terms energy: -231.846574 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -49.589 flat angles C4'-P-C4' energy: -49.980 flat angles P-C4'-P energy: -36.559 tors. eta vs tors. theta energy: -54.585 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: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -651.197421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.197421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.197421 (E_RNA) where: Base-Base interactions energy: -450.255 where: short stacking energy: -195.123 Base-Backbone interact. energy: -0.506 local terms energy: -200.436854 where: bonds (distance) C4'-P energy: -44.009 bonds (distance) P-C4' energy: -34.963 flat angles C4'-P-C4' energy: -45.492 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -542.053425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.053425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.053425 (E_RNA) where: Base-Base interactions energy: -350.246 where: short stacking energy: -144.494 Base-Backbone interact. energy: 1.534 local terms energy: -193.341086 where: bonds (distance) C4'-P energy: -42.728 bonds (distance) P-C4' energy: -33.396 flat angles C4'-P-C4' energy: -49.386 flat angles P-C4'-P energy: -33.782 tors. eta vs tors. theta energy: -34.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -543.361446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.361446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.361446 (E_RNA) where: Base-Base interactions energy: -349.927 where: short stacking energy: -146.318 Base-Backbone interact. energy: -0.950 local terms energy: -192.484049 where: bonds (distance) C4'-P energy: -43.410 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -43.710 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -35.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -470.405289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.405289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.405289 (E_RNA) where: Base-Base interactions energy: -303.328 where: short stacking energy: -133.688 Base-Backbone interact. energy: 1.827 local terms energy: -168.903816 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -37.359 flat angles P-C4'-P energy: -36.778 tors. eta vs tors. theta energy: -24.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -381.156203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.156203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.156203 (E_RNA) where: Base-Base interactions energy: -221.766 where: short stacking energy: -100.175 Base-Backbone interact. energy: -1.657 local terms energy: -157.733033 where: bonds (distance) C4'-P energy: -46.547 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -37.972 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -13.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -207.467836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.467836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.467836 (E_RNA) where: Base-Base interactions energy: -80.199 where: short stacking energy: -68.568 Base-Backbone interact. energy: 2.566 local terms energy: -129.834678 where: bonds (distance) C4'-P energy: -45.385 bonds (distance) P-C4' energy: -42.503 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: 3.374 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: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -784.001697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.001697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.001697 (E_RNA) where: Base-Base interactions energy: -541.405 where: short stacking energy: -233.088 Base-Backbone interact. energy: -1.229 local terms energy: -241.367374 where: bonds (distance) C4'-P energy: -42.064 bonds (distance) P-C4' energy: -42.607 flat angles C4'-P-C4' energy: -45.252 flat angles P-C4'-P energy: -36.080 tors. eta vs tors. theta energy: -75.365 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: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -707.414194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.414194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.414194 (E_RNA) where: Base-Base interactions energy: -482.398 where: short stacking energy: -208.174 Base-Backbone interact. energy: 1.990 local terms energy: -227.006428 where: bonds (distance) C4'-P energy: -44.187 bonds (distance) P-C4' energy: -39.823 flat angles C4'-P-C4' energy: -50.235 flat angles P-C4'-P energy: -36.896 tors. eta vs tors. theta energy: -55.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -728.549501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.549501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.549501 (E_RNA) where: Base-Base interactions energy: -492.906 where: short stacking energy: -210.217 Base-Backbone interact. energy: -1.030 local terms energy: -234.613789 where: bonds (distance) C4'-P energy: -47.589 bonds (distance) P-C4' energy: -47.234 flat angles C4'-P-C4' energy: -49.705 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -59.744 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: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -637.373791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.373791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.373791 (E_RNA) where: Base-Base interactions energy: -445.783 where: short stacking energy: -190.772 Base-Backbone interact. energy: -0.027 local terms energy: -191.563640 where: bonds (distance) C4'-P energy: -35.737 bonds (distance) P-C4' energy: -41.777 flat angles C4'-P-C4' energy: -47.112 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -41.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -606.252766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.252766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.252766 (E_RNA) where: Base-Base interactions energy: -386.202 where: short stacking energy: -177.765 Base-Backbone interact. energy: 0.200 local terms energy: -220.250500 where: bonds (distance) C4'-P energy: -37.076 bonds (distance) P-C4' energy: -48.616 flat angles C4'-P-C4' energy: -43.921 flat angles P-C4'-P energy: -38.363 tors. eta vs tors. theta energy: -52.274 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: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -556.148332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.148332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.148332 (E_RNA) where: Base-Base interactions energy: -371.928 where: short stacking energy: -164.433 Base-Backbone interact. energy: -0.606 local terms energy: -183.614916 where: bonds (distance) C4'-P energy: -44.517 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -40.329 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -539.370936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.370936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.370936 (E_RNA) where: Base-Base interactions energy: -353.239 where: short stacking energy: -151.445 Base-Backbone interact. energy: -0.825 local terms energy: -185.306379 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -42.277 flat angles C4'-P-C4' energy: -47.287 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -28.969 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: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -474.830660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.830660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.830660 (E_RNA) where: Base-Base interactions energy: -299.335 where: short stacking energy: -138.438 Base-Backbone interact. energy: -1.171 local terms energy: -174.324894 where: bonds (distance) C4'-P energy: -36.813 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -47.371 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -34.612 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: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -381.638443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.638443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.638443 (E_RNA) where: Base-Base interactions energy: -232.866 where: short stacking energy: -114.166 Base-Backbone interact. energy: -0.189 local terms energy: -148.582826 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -39.630 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -15.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -197.957569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.957569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.957569 (E_RNA) where: Base-Base interactions energy: -81.139 where: short stacking energy: -75.952 Base-Backbone interact. energy: 0.601 local terms energy: -117.419866 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -34.898 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -2.499 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: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -806.623648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.623648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.623648 (E_RNA) where: Base-Base interactions energy: -550.962 where: short stacking energy: -245.643 Base-Backbone interact. energy: -0.728 local terms energy: -254.933759 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -38.919 flat angles C4'-P-C4' energy: -53.918 flat angles P-C4'-P energy: -38.228 tors. eta vs tors. theta energy: -76.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -716.097434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.097434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.097434 (E_RNA) where: Base-Base interactions energy: -476.519 where: short stacking energy: -225.862 Base-Backbone interact. energy: -0.437 local terms energy: -239.140729 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -47.601 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -36.176 tors. eta vs tors. theta energy: -57.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -712.673543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.673543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.673543 (E_RNA) where: Base-Base interactions energy: -496.831 where: short stacking energy: -203.696 Base-Backbone interact. energy: 0.285 local terms energy: -216.128232 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -46.632 flat angles C4'-P-C4' energy: -44.492 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -63.660 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: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -642.577538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.577538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.577538 (E_RNA) where: Base-Base interactions energy: -445.660 where: short stacking energy: -183.204 Base-Backbone interact. energy: -0.432 local terms energy: -196.485615 where: bonds (distance) C4'-P energy: -39.233 bonds (distance) P-C4' energy: -41.586 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -44.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -607.771074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.771074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.771074 (E_RNA) where: Base-Base interactions energy: -392.605 where: short stacking energy: -166.882 Base-Backbone interact. energy: -1.573 local terms energy: -213.592963 where: bonds (distance) C4'-P energy: -48.693 bonds (distance) P-C4' energy: -43.051 flat angles C4'-P-C4' energy: -38.772 flat angles P-C4'-P energy: -31.933 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -538.974448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.974448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.974448 (E_RNA) where: Base-Base interactions energy: -352.783 where: short stacking energy: -150.731 Base-Backbone interact. energy: -0.616 local terms energy: -185.575678 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -46.564 flat angles P-C4'-P energy: -31.669 tors. eta vs tors. theta energy: -30.948 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: 176 Temperature: 1.200000 Total energy: -543.780627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.780627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.780627 (E_RNA) where: Base-Base interactions energy: -368.339 where: short stacking energy: -150.084 Base-Backbone interact. energy: -1.398 local terms energy: -174.043931 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -40.500 flat angles C4'-P-C4' energy: -47.323 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -36.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -501.062896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.062896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.062896 (E_RNA) where: Base-Base interactions energy: -324.640 where: short stacking energy: -144.468 Base-Backbone interact. energy: 2.200 local terms energy: -178.623039 where: bonds (distance) C4'-P energy: -38.006 bonds (distance) P-C4' energy: -41.041 flat angles C4'-P-C4' energy: -38.817 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -269.399371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.399371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.399371 (E_RNA) where: Base-Base interactions energy: -103.458 where: short stacking energy: -71.075 Base-Backbone interact. energy: -0.164 local terms energy: -165.777134 where: bonds (distance) C4'-P energy: -47.991 bonds (distance) P-C4' energy: -48.623 flat angles C4'-P-C4' energy: -36.988 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -3.861 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: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -367.180965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.180965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.180965 (E_RNA) where: Base-Base interactions energy: -206.102 where: short stacking energy: -118.369 Base-Backbone interact. energy: -1.223 local terms energy: -159.855864 where: bonds (distance) C4'-P energy: -35.821 bonds (distance) P-C4' energy: -37.082 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -16.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -803.919202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.919202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.919202 (E_RNA) where: Base-Base interactions energy: -551.659 where: short stacking energy: -236.347 Base-Backbone interact. energy: -0.131 local terms energy: -252.128997 where: bonds (distance) C4'-P energy: -39.871 bonds (distance) P-C4' energy: -46.570 flat angles C4'-P-C4' energy: -54.717 flat angles P-C4'-P energy: -35.943 tors. eta vs tors. theta energy: -75.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -692.845841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.845841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.845841 (E_RNA) where: Base-Base interactions energy: -454.996 where: short stacking energy: -207.491 Base-Backbone interact. energy: -1.054 local terms energy: -236.795775 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -48.577 flat angles C4'-P-C4' energy: -50.177 flat angles P-C4'-P energy: -37.590 tors. eta vs tors. theta energy: -58.711 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: 3, replica: 10 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -699.906976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.906976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.906976 (E_RNA) where: Base-Base interactions energy: -463.918 where: short stacking energy: -214.593 Base-Backbone interact. energy: 0.047 local terms energy: -236.035983 where: bonds (distance) C4'-P energy: -42.527 bonds (distance) P-C4' energy: -41.359 flat angles C4'-P-C4' energy: -46.773 flat angles P-C4'-P energy: -36.648 tors. eta vs tors. theta energy: -68.729 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: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -661.783440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.783440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.783440 (E_RNA) where: Base-Base interactions energy: -467.234 where: short stacking energy: -180.803 Base-Backbone interact. energy: 0.019 local terms energy: -194.568343 where: bonds (distance) C4'-P energy: -42.162 bonds (distance) P-C4' energy: -39.493 flat angles C4'-P-C4' energy: -49.261 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -40.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -602.957648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.957648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.957648 (E_RNA) where: Base-Base interactions energy: -399.396 where: short stacking energy: -190.202 Base-Backbone interact. energy: -0.395 local terms energy: -203.166962 where: bonds (distance) C4'-P energy: -43.612 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -51.249 flat angles P-C4'-P energy: -32.093 tors. eta vs tors. theta energy: -44.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -566.267574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.267574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.267574 (E_RNA) where: Base-Base interactions energy: -385.251 where: short stacking energy: -157.444 Base-Backbone interact. energy: -0.596 local terms energy: -180.420467 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -37.187 flat angles C4'-P-C4' energy: -46.602 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -514.446172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.446172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.446172 (E_RNA) where: Base-Base interactions energy: -330.833 where: short stacking energy: -155.474 Base-Backbone interact. energy: 0.951 local terms energy: -184.564643 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -43.346 flat angles C4'-P-C4' energy: -42.724 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -36.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -465.752165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.752165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.752165 (E_RNA) where: Base-Base interactions energy: -293.765 where: short stacking energy: -144.939 Base-Backbone interact. energy: 0.137 local terms energy: -172.123738 where: bonds (distance) C4'-P energy: -38.138 bonds (distance) P-C4' energy: -37.651 flat angles C4'-P-C4' energy: -50.317 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -21.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -248.113798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.113798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.113798 (E_RNA) where: Base-Base interactions energy: -118.895 where: short stacking energy: -85.940 Base-Backbone interact. energy: -0.477 local terms energy: -128.741694 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -29.430 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: 10, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -334.307489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.307489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.307489 (E_RNA) where: Base-Base interactions energy: -174.469 where: short stacking energy: -87.418 Base-Backbone interact. energy: -0.952 local terms energy: -158.886924 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -42.265 flat angles C4'-P-C4' energy: -45.803 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -8.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -810.247038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.247038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.247038 (E_RNA) where: Base-Base interactions energy: -557.638 where: short stacking energy: -243.053 Base-Backbone interact. energy: -1.299 local terms energy: -251.310542 where: bonds (distance) C4'-P energy: -39.234 bonds (distance) P-C4' energy: -45.538 flat angles C4'-P-C4' energy: -54.462 flat angles P-C4'-P energy: -36.940 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: 2, replica: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -711.395005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.395005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.395005 (E_RNA) where: Base-Base interactions energy: -480.385 where: short stacking energy: -208.346 Base-Backbone interact. energy: -1.169 local terms energy: -229.840949 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -50.821 flat angles P-C4'-P energy: -34.803 tors. eta vs tors. theta energy: -59.438 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: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -689.185203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.185203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.185203 (E_RNA) where: Base-Base interactions energy: -464.509 where: short stacking energy: -215.959 Base-Backbone interact. energy: -0.319 local terms energy: -224.357697 where: bonds (distance) C4'-P energy: -34.519 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -53.173 flat angles P-C4'-P energy: -32.537 tors. eta vs tors. theta energy: -68.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -657.254591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.254591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.254591 (E_RNA) where: Base-Base interactions energy: -445.043 where: short stacking energy: -185.742 Base-Backbone interact. energy: -0.493 local terms energy: -211.718317 where: bonds (distance) C4'-P energy: -40.266 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -48.848 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -606.815708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.815708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.815708 (E_RNA) where: Base-Base interactions energy: -410.989 where: short stacking energy: -165.925 Base-Backbone interact. energy: -1.142 local terms energy: -194.685017 where: bonds (distance) C4'-P energy: -35.883 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -46.710 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -42.448 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: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -601.788597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.788597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.788597 (E_RNA) where: Base-Base interactions energy: -396.993 where: short stacking energy: -164.807 Base-Backbone interact. energy: -0.097 local terms energy: -204.698674 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -41.212 flat angles C4'-P-C4' energy: -42.961 flat angles P-C4'-P energy: -30.164 tors. eta vs tors. theta energy: -44.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -522.654588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.654588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.654588 (E_RNA) where: Base-Base interactions energy: -348.249 where: short stacking energy: -154.171 Base-Backbone interact. energy: -0.268 local terms energy: -174.138415 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -40.136 flat angles C4'-P-C4' energy: -43.605 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -36.497 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: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -516.747083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.747083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.747083 (E_RNA) where: Base-Base interactions energy: -333.970 where: short stacking energy: -139.127 Base-Backbone interact. energy: -0.593 local terms energy: -182.184541 where: bonds (distance) C4'-P energy: -43.627 bonds (distance) P-C4' energy: -40.294 flat angles C4'-P-C4' energy: -39.633 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -34.287 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: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -319.038736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.038736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.038736 (E_RNA) where: Base-Base interactions energy: -183.925 where: short stacking energy: -86.284 Base-Backbone interact. energy: -0.811 local terms energy: -134.302273 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -38.213 flat angles C4'-P-C4' energy: -36.820 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -5.631 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: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -197.044958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.044958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.044958 (E_RNA) where: Base-Base interactions energy: -72.623 where: short stacking energy: -61.890 Base-Backbone interact. energy: -0.815 local terms energy: -123.606314 where: bonds (distance) C4'-P energy: -36.981 bonds (distance) P-C4' energy: -39.519 flat angles C4'-P-C4' energy: -39.489 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: 6.202 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: 9 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -816.301559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.301559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.301559 (E_RNA) where: Base-Base interactions energy: -564.875 where: short stacking energy: -245.861 Base-Backbone interact. energy: -0.245 local terms energy: -251.181684 where: bonds (distance) C4'-P energy: -42.069 bonds (distance) P-C4' energy: -47.885 flat angles C4'-P-C4' energy: -50.046 flat angles P-C4'-P energy: -34.417 tors. eta vs tors. theta energy: -76.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -737.322583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.322583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.322583 (E_RNA) where: Base-Base interactions energy: -497.312 where: short stacking energy: -220.327 Base-Backbone interact. energy: 0.086 local terms energy: -240.097380 where: bonds (distance) C4'-P energy: -48.264 bonds (distance) P-C4' energy: -46.448 flat angles C4'-P-C4' energy: -48.483 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -63.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -708.432239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.432239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.432239 (E_RNA) where: Base-Base interactions energy: -492.430 where: short stacking energy: -212.212 Base-Backbone interact. energy: -1.026 local terms energy: -214.975595 where: bonds (distance) C4'-P energy: -38.460 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -44.015 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -64.729 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: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -659.908792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.908792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.908792 (E_RNA) where: Base-Base interactions energy: -459.510 where: short stacking energy: -200.328 Base-Backbone interact. energy: -1.645 local terms energy: -198.754345 where: bonds (distance) C4'-P energy: -36.670 bonds (distance) P-C4' energy: -39.943 flat angles C4'-P-C4' energy: -42.113 flat angles P-C4'-P energy: -30.291 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -635.908478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.908478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.908478 (E_RNA) where: Base-Base interactions energy: -439.265 where: short stacking energy: -193.853 Base-Backbone interact. energy: 1.484 local terms energy: -198.127360 where: bonds (distance) C4'-P energy: -38.353 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -41.295 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -50.815 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: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -586.708017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.708017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.708017 (E_RNA) where: Base-Base interactions energy: -391.289 where: short stacking energy: -175.726 Base-Backbone interact. energy: 1.200 local terms energy: -196.619086 where: bonds (distance) C4'-P energy: -42.216 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -45.146 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -42.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -515.200932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.200932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.200932 (E_RNA) where: Base-Base interactions energy: -329.305 where: short stacking energy: -149.954 Base-Backbone interact. energy: -0.473 local terms energy: -185.422744 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -39.766 flat angles C4'-P-C4' energy: -39.613 flat angles P-C4'-P energy: -34.859 tors. eta vs tors. theta energy: -30.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -488.784770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.784770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.784770 (E_RNA) where: Base-Base interactions energy: -306.179 where: short stacking energy: -143.061 Base-Backbone interact. energy: 0.594 local terms energy: -183.199776 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -40.294 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -38.026 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: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -319.480695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.480695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.480695 (E_RNA) where: Base-Base interactions energy: -174.118 where: short stacking energy: -87.754 Base-Backbone interact. energy: -0.382 local terms energy: -144.980670 where: bonds (distance) C4'-P energy: -46.530 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -11.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -214.504868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.504868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.504868 (E_RNA) where: Base-Base interactions energy: -85.478 where: short stacking energy: -68.985 Base-Backbone interact. energy: 0.572 local terms energy: -129.599370 where: bonds (distance) C4'-P energy: -42.316 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -1.518 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: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -787.505448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.505448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.505448 (E_RNA) where: Base-Base interactions energy: -537.876 where: short stacking energy: -236.883 Base-Backbone interact. energy: -0.164 local terms energy: -249.465815 where: bonds (distance) C4'-P energy: -45.478 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -48.125 flat angles P-C4'-P energy: -37.473 tors. eta vs tors. theta energy: -74.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -715.583214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.583214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.583214 (E_RNA) where: Base-Base interactions energy: -493.128 where: short stacking energy: -212.869 Base-Backbone interact. energy: -2.092 local terms energy: -220.362437 where: bonds (distance) C4'-P energy: -37.140 bonds (distance) P-C4' energy: -43.124 flat angles C4'-P-C4' energy: -53.662 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -58.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -669.097283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.097283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.097283 (E_RNA) where: Base-Base interactions energy: -461.921 where: short stacking energy: -193.827 Base-Backbone interact. energy: -2.134 local terms energy: -205.042655 where: bonds (distance) C4'-P energy: -32.501 bonds (distance) P-C4' energy: -49.389 flat angles C4'-P-C4' energy: -47.157 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -46.136 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: 4, replica: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -686.852915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.852915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.852915 (E_RNA) where: Base-Base interactions energy: -454.784 where: short stacking energy: -201.117 Base-Backbone interact. energy: -0.517 local terms energy: -231.552754 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -42.686 flat angles C4'-P-C4' energy: -46.515 flat angles P-C4'-P energy: -38.230 tors. eta vs tors. theta energy: -66.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -613.268437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.268437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.268437 (E_RNA) where: Base-Base interactions energy: -404.073 where: short stacking energy: -178.870 Base-Backbone interact. energy: -0.643 local terms energy: -208.553287 where: bonds (distance) C4'-P energy: -37.361 bonds (distance) P-C4' energy: -47.154 flat angles C4'-P-C4' energy: -41.521 flat angles P-C4'-P energy: -32.336 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -564.789999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.789999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.789999 (E_RNA) where: Base-Base interactions energy: -380.950 where: short stacking energy: -160.040 Base-Backbone interact. energy: -1.003 local terms energy: -182.836658 where: bonds (distance) C4'-P energy: -39.954 bonds (distance) P-C4' energy: -40.793 flat angles C4'-P-C4' energy: -36.845 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -37.930 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: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -478.701069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.701069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.701069 (E_RNA) where: Base-Base interactions energy: -320.493 where: short stacking energy: -152.553 Base-Backbone interact. energy: 1.405 local terms energy: -159.612083 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -40.655 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -30.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -502.607294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.607294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.607294 (E_RNA) where: Base-Base interactions energy: -312.507 where: short stacking energy: -141.197 Base-Backbone interact. energy: -0.645 local terms energy: -189.455505 where: bonds (distance) C4'-P energy: -46.301 bonds (distance) P-C4' energy: -39.139 flat angles C4'-P-C4' energy: -37.310 flat angles P-C4'-P energy: -34.219 tors. eta vs tors. theta energy: -32.486 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: 9, replica: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -274.143512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.143512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.143512 (E_RNA) where: Base-Base interactions energy: -139.820 where: short stacking energy: -83.324 Base-Backbone interact. energy: 0.320 local terms energy: -134.643704 where: bonds (distance) C4'-P energy: -32.132 bonds (distance) P-C4' energy: -35.685 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -10.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -202.023919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.023919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.023919 (E_RNA) where: Base-Base interactions energy: -80.141 where: short stacking energy: -80.141 Base-Backbone interact. energy: -1.034 local terms energy: -120.848905 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -42.110 flat angles C4'-P-C4' energy: -36.349 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: 5.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -791.267488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.267488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.267488 (E_RNA) where: Base-Base interactions energy: -530.669 where: short stacking energy: -233.130 Base-Backbone interact. energy: -0.390 local terms energy: -260.208493 where: bonds (distance) C4'-P energy: -44.136 bonds (distance) P-C4' energy: -54.664 flat angles C4'-P-C4' energy: -53.336 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -75.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -726.228034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.228034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.228034 (E_RNA) where: Base-Base interactions energy: -496.331 where: short stacking energy: -211.711 Base-Backbone interact. energy: -0.640 local terms energy: -229.257773 where: bonds (distance) C4'-P energy: -44.213 bonds (distance) P-C4' energy: -39.020 flat angles C4'-P-C4' energy: -52.296 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -58.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -671.079746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.079746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.079746 (E_RNA) where: Base-Base interactions energy: -459.150 where: short stacking energy: -182.664 Base-Backbone interact. energy: -1.807 local terms energy: -210.122528 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -48.328 flat angles C4'-P-C4' energy: -47.343 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -47.733 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: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -689.259764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.259764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.259764 (E_RNA) where: Base-Base interactions energy: -460.022 where: short stacking energy: -207.308 Base-Backbone interact. energy: -0.737 local terms energy: -228.501039 where: bonds (distance) C4'-P energy: -47.660 bonds (distance) P-C4' energy: -42.546 flat angles C4'-P-C4' energy: -48.503 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -62.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -636.128845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.128845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.128845 (E_RNA) where: Base-Base interactions energy: -448.487 where: short stacking energy: -187.946 Base-Backbone interact. energy: -1.867 local terms energy: -185.775055 where: bonds (distance) C4'-P energy: -32.644 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -39.872 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -45.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -590.934410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.934410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.934410 (E_RNA) where: Base-Base interactions energy: -405.237 where: short stacking energy: -157.278 Base-Backbone interact. energy: -0.179 local terms energy: -185.517642 where: bonds (distance) C4'-P energy: -35.848 bonds (distance) P-C4' energy: -39.341 flat angles C4'-P-C4' energy: -43.439 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -40.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -490.857321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.857321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.857321 (E_RNA) where: Base-Base interactions energy: -316.075 where: short stacking energy: -149.653 Base-Backbone interact. energy: -0.728 local terms energy: -174.053837 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -41.432 flat angles C4'-P-C4' energy: -44.621 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -30.916 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: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -426.278782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.278782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.278782 (E_RNA) where: Base-Base interactions energy: -241.174 where: short stacking energy: -111.420 Base-Backbone interact. energy: -0.997 local terms energy: -184.108232 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -39.934 flat angles C4'-P-C4' energy: -42.107 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -29.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -271.275530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.275530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.275530 (E_RNA) where: Base-Base interactions energy: -126.972 where: short stacking energy: -79.840 Base-Backbone interact. energy: 0.807 local terms energy: -145.110850 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -39.353 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -7.711 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: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -208.452513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.452513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.452513 (E_RNA) where: Base-Base interactions energy: -93.154 where: short stacking energy: -80.382 Base-Backbone interact. energy: -0.396 local terms energy: -114.902835 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -2.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -800.163281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.163281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.163281 (E_RNA) where: Base-Base interactions energy: -533.552 where: short stacking energy: -237.144 Base-Backbone interact. energy: -0.306 local terms energy: -266.305493 where: bonds (distance) C4'-P energy: -49.108 bonds (distance) P-C4' energy: -46.363 flat angles C4'-P-C4' energy: -53.969 flat angles P-C4'-P energy: -36.949 tors. eta vs tors. theta energy: -79.918 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: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -729.756514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.756514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.756514 (E_RNA) where: Base-Base interactions energy: -488.495 where: short stacking energy: -212.705 Base-Backbone interact. energy: -3.518 local terms energy: -237.743437 where: bonds (distance) C4'-P energy: -46.606 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -53.468 flat angles P-C4'-P energy: -32.086 tors. eta vs tors. theta energy: -60.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -720.665670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.665670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.665670 (E_RNA) where: Base-Base interactions energy: -498.245 where: short stacking energy: -220.117 Base-Backbone interact. energy: -1.154 local terms energy: -221.267040 where: bonds (distance) C4'-P energy: -39.337 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -41.671 flat angles P-C4'-P energy: -34.872 tors. eta vs tors. theta energy: -61.910 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: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -671.119122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.119122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.119122 (E_RNA) where: Base-Base interactions energy: -449.999 where: short stacking energy: -190.540 Base-Backbone interact. energy: 0.053 local terms energy: -221.173006 where: bonds (distance) C4'-P energy: -47.743 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -43.733 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: -52.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -629.676349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.676349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.676349 (E_RNA) where: Base-Base interactions energy: -418.711 where: short stacking energy: -190.370 Base-Backbone interact. energy: -1.193 local terms energy: -209.772001 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -49.178 flat angles C4'-P-C4' energy: -38.953 flat angles P-C4'-P energy: -31.062 tors. eta vs tors. theta energy: -53.711 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: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -582.444610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.444610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.444610 (E_RNA) where: Base-Base interactions energy: -388.962 where: short stacking energy: -169.838 Base-Backbone interact. energy: 2.638 local terms energy: -196.121524 where: bonds (distance) C4'-P energy: -40.902 bonds (distance) P-C4' energy: -37.090 flat angles C4'-P-C4' energy: -38.060 flat angles P-C4'-P energy: -36.619 tors. eta vs tors. theta energy: -43.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -491.233146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.233146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.233146 (E_RNA) where: Base-Base interactions energy: -302.401 where: short stacking energy: -134.327 Base-Backbone interact. energy: -0.017 local terms energy: -188.815486 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -44.731 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -35.117 tors. eta vs tors. theta energy: -29.574 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: 8, replica: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -509.094526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.094526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.094526 (E_RNA) where: Base-Base interactions energy: -336.050 where: short stacking energy: -145.251 Base-Backbone interact. energy: -0.609 local terms energy: -172.436103 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -47.061 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -43.576 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: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -310.069306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.069306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.069306 (E_RNA) where: Base-Base interactions energy: -183.651 where: short stacking energy: -85.789 Base-Backbone interact. energy: 0.000 local terms energy: -126.418473 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -4.993 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: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -199.832860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.832860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.832860 (E_RNA) where: Base-Base interactions energy: -69.829 where: short stacking energy: -50.945 Base-Backbone interact. energy: -0.754 local terms energy: -129.250676 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -34.665 flat angles C4'-P-C4' energy: -38.493 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: 2.083 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: 1, replica: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -806.179429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.179429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.179429 (E_RNA) where: Base-Base interactions energy: -542.193 where: short stacking energy: -241.066 Base-Backbone interact. energy: -0.043 local terms energy: -263.943816 where: bonds (distance) C4'-P energy: -49.167 bonds (distance) P-C4' energy: -50.452 flat angles C4'-P-C4' energy: -49.947 flat angles P-C4'-P energy: -35.537 tors. eta vs tors. theta energy: -78.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -728.689372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.689372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.689372 (E_RNA) where: Base-Base interactions energy: -494.290 where: short stacking energy: -209.968 Base-Backbone interact. energy: -1.983 local terms energy: -232.416840 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -45.410 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: -62.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -720.623128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.623128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.623128 (E_RNA) where: Base-Base interactions energy: -491.811 where: short stacking energy: -218.517 Base-Backbone interact. energy: -0.999 local terms energy: -227.812813 where: bonds (distance) C4'-P energy: -35.768 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -49.934 flat angles P-C4'-P energy: -37.018 tors. eta vs tors. theta energy: -63.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -657.808560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.808560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.808560 (E_RNA) where: Base-Base interactions energy: -446.749 where: short stacking energy: -186.613 Base-Backbone interact. energy: -0.906 local terms energy: -210.153091 where: bonds (distance) C4'-P energy: -48.419 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -45.525 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -45.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -609.060298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.060298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.060298 (E_RNA) where: Base-Base interactions energy: -418.112 where: short stacking energy: -189.731 Base-Backbone interact. energy: -0.168 local terms energy: -190.780325 where: bonds (distance) C4'-P energy: -40.118 bonds (distance) P-C4' energy: -34.327 flat angles C4'-P-C4' energy: -42.216 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -607.414649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.414649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.414649 (E_RNA) where: Base-Base interactions energy: -387.854 where: short stacking energy: -160.102 Base-Backbone interact. energy: -0.455 local terms energy: -219.105032 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -45.010 flat angles C4'-P-C4' energy: -48.774 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -47.050 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: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -497.999061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.999061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.999061 (E_RNA) where: Base-Base interactions energy: -324.464 where: short stacking energy: -165.274 Base-Backbone interact. energy: 1.078 local terms energy: -174.613383 where: bonds (distance) C4'-P energy: -35.413 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -38.872 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -41.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -489.665371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.665371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.665371 (E_RNA) where: Base-Base interactions energy: -322.050 where: short stacking energy: -139.555 Base-Backbone interact. energy: -1.045 local terms energy: -166.570480 where: bonds (distance) C4'-P energy: -44.707 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -40.394 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -22.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -354.804389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.804389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.804389 (E_RNA) where: Base-Base interactions energy: -209.991 where: short stacking energy: -109.236 Base-Backbone interact. energy: -0.260 local terms energy: -144.553559 where: bonds (distance) C4'-P energy: -34.400 bonds (distance) P-C4' energy: -41.986 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -15.945 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: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -225.812925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.812925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.812925 (E_RNA) where: Base-Base interactions energy: -96.503 where: short stacking energy: -52.530 Base-Backbone interact. energy: 0.113 local terms energy: -129.423296 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -42.300 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -1.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -801.408822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.408822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.408822 (E_RNA) where: Base-Base interactions energy: -557.995 where: short stacking energy: -244.277 Base-Backbone interact. energy: -0.205 local terms energy: -243.208633 where: bonds (distance) C4'-P energy: -49.064 bonds (distance) P-C4' energy: -44.059 flat angles C4'-P-C4' energy: -42.150 flat angles P-C4'-P energy: -34.093 tors. eta vs tors. theta energy: -73.842 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: 2, replica: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -725.967880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.967880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.967880 (E_RNA) where: Base-Base interactions energy: -505.677 where: short stacking energy: -211.325 Base-Backbone interact. energy: -0.925 local terms energy: -219.365743 where: bonds (distance) C4'-P energy: -39.573 bonds (distance) P-C4' energy: -39.369 flat angles C4'-P-C4' energy: -49.320 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -61.570 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: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -674.878537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.878537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.878537 (E_RNA) where: Base-Base interactions energy: -456.549 where: short stacking energy: -191.545 Base-Backbone interact. energy: -1.267 local terms energy: -217.062199 where: bonds (distance) C4'-P energy: -47.060 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -49.202 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -691.705842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.705842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.705842 (E_RNA) where: Base-Base interactions energy: -473.983 where: short stacking energy: -198.177 Base-Backbone interact. energy: -0.578 local terms energy: -217.145040 where: bonds (distance) C4'-P energy: -37.316 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -46.627 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -59.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -592.307036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.307036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.307036 (E_RNA) where: Base-Base interactions energy: -380.388 where: short stacking energy: -177.420 Base-Backbone interact. energy: -0.609 local terms energy: -211.310726 where: bonds (distance) C4'-P energy: -45.742 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -48.810 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -45.273 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: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -587.767943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.767943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.767943 (E_RNA) where: Base-Base interactions energy: -400.099 where: short stacking energy: -167.621 Base-Backbone interact. energy: 3.723 local terms energy: -191.391547 where: bonds (distance) C4'-P energy: -39.026 bonds (distance) P-C4' energy: -44.556 flat angles C4'-P-C4' energy: -39.754 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -42.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -512.140653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.140653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.140653 (E_RNA) where: Base-Base interactions energy: -339.231 where: short stacking energy: -149.899 Base-Backbone interact. energy: -0.788 local terms energy: -172.122166 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -40.374 flat angles C4'-P-C4' energy: -40.943 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -25.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -486.982417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.982417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.982417 (E_RNA) where: Base-Base interactions energy: -311.407 where: short stacking energy: -135.820 Base-Backbone interact. energy: -0.924 local terms energy: -174.651427 where: bonds (distance) C4'-P energy: -38.998 bonds (distance) P-C4' energy: -45.152 flat angles C4'-P-C4' energy: -38.679 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -29.303 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: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -363.861931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.861931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.861931 (E_RNA) where: Base-Base interactions energy: -221.531 where: short stacking energy: -105.313 Base-Backbone interact. energy: -2.303 local terms energy: -140.028116 where: bonds (distance) C4'-P energy: -40.663 bonds (distance) P-C4' energy: -35.278 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -13.763 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: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -226.170799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.170799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.170799 (E_RNA) where: Base-Base interactions energy: -117.422 where: short stacking energy: -86.261 Base-Backbone interact. energy: -1.247 local terms energy: -107.501152 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: 0.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -799.685602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.685602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.685602 (E_RNA) where: Base-Base interactions energy: -544.765 where: short stacking energy: -250.436 Base-Backbone interact. energy: -0.176 local terms energy: -254.744298 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -48.376 flat angles C4'-P-C4' energy: -51.227 flat angles P-C4'-P energy: -36.113 tors. eta vs tors. theta energy: -79.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -726.347711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.347711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.347711 (E_RNA) where: Base-Base interactions energy: -496.726 where: short stacking energy: -215.930 Base-Backbone interact. energy: -1.354 local terms energy: -228.267679 where: bonds (distance) C4'-P energy: -37.523 bonds (distance) P-C4' energy: -50.311 flat angles C4'-P-C4' energy: -51.653 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -56.934 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: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -676.344683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.344683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.344683 (E_RNA) where: Base-Base interactions energy: -458.736 where: short stacking energy: -186.256 Base-Backbone interact. energy: -1.118 local terms energy: -216.491159 where: bonds (distance) C4'-P energy: -43.677 bonds (distance) P-C4' energy: -41.933 flat angles C4'-P-C4' energy: -46.670 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -53.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -672.525899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.525899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.525899 (E_RNA) where: Base-Base interactions energy: -466.590 where: short stacking energy: -197.124 Base-Backbone interact. energy: 0.041 local terms energy: -205.976777 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -37.644 flat angles C4'-P-C4' energy: -45.879 flat angles P-C4'-P energy: -27.674 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: 5, replica: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -631.223171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.223171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.223171 (E_RNA) where: Base-Base interactions energy: -424.399 where: short stacking energy: -181.866 Base-Backbone interact. energy: -0.336 local terms energy: -206.487828 where: bonds (distance) C4'-P energy: -43.841 bonds (distance) P-C4' energy: -38.519 flat angles C4'-P-C4' energy: -40.953 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -53.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -601.421202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.421202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.421202 (E_RNA) where: Base-Base interactions energy: -397.319 where: short stacking energy: -180.634 Base-Backbone interact. energy: 0.328 local terms energy: -204.429468 where: bonds (distance) C4'-P energy: -42.383 bonds (distance) P-C4' energy: -37.851 flat angles C4'-P-C4' energy: -46.491 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -489.040869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.040869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.040869 (E_RNA) where: Base-Base interactions energy: -297.762 where: short stacking energy: -144.382 Base-Backbone interact. energy: -0.568 local terms energy: -190.711228 where: bonds (distance) C4'-P energy: -39.418 bonds (distance) P-C4' energy: -41.013 flat angles C4'-P-C4' energy: -47.033 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -36.810 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: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -464.300646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.300646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.300646 (E_RNA) where: Base-Base interactions energy: -297.808 where: short stacking energy: -148.309 Base-Backbone interact. energy: -0.476 local terms energy: -166.016651 where: bonds (distance) C4'-P energy: -31.748 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -42.368 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -29.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -375.096775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.096775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.096775 (E_RNA) where: Base-Base interactions energy: -208.766 where: short stacking energy: -111.490 Base-Backbone interact. energy: 0.308 local terms energy: -166.638525 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -40.785 flat angles C4'-P-C4' energy: -42.185 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -26.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -249.467838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.467838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.467838 (E_RNA) where: Base-Base interactions energy: -118.090 where: short stacking energy: -65.151 Base-Backbone interact. energy: -1.331 local terms energy: -130.046456 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: 0.378 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: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -799.261262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.261262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.261262 (E_RNA) where: Base-Base interactions energy: -536.696 where: short stacking energy: -251.208 Base-Backbone interact. energy: -1.385 local terms energy: -261.181109 where: bonds (distance) C4'-P energy: -47.662 bonds (distance) P-C4' energy: -48.682 flat angles C4'-P-C4' energy: -51.546 flat angles P-C4'-P energy: -38.784 tors. eta vs tors. theta energy: -74.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -723.538319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.538319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.538319 (E_RNA) where: Base-Base interactions energy: -488.726 where: short stacking energy: -203.665 Base-Backbone interact. energy: -1.293 local terms energy: -233.519920 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -51.338 flat angles C4'-P-C4' energy: -51.941 flat angles P-C4'-P energy: -34.529 tors. eta vs tors. theta energy: -51.964 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: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -690.413097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.413097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.413097 (E_RNA) where: Base-Base interactions energy: -476.305 where: short stacking energy: -195.341 Base-Backbone interact. energy: -1.979 local terms energy: -212.129422 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -46.021 flat angles C4'-P-C4' energy: -40.937 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -687.271709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.271709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.271709 (E_RNA) where: Base-Base interactions energy: -466.271 where: short stacking energy: -193.471 Base-Backbone interact. energy: -1.081 local terms energy: -219.920012 where: bonds (distance) C4'-P energy: -47.626 bonds (distance) P-C4' energy: -38.663 flat angles C4'-P-C4' energy: -52.581 flat angles P-C4'-P energy: -31.809 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -629.522153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.522153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.522153 (E_RNA) where: Base-Base interactions energy: -422.982 where: short stacking energy: -181.418 Base-Backbone interact. energy: -0.969 local terms energy: -205.570990 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -34.377 flat angles C4'-P-C4' energy: -45.474 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -588.416799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.416799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.416799 (E_RNA) where: Base-Base interactions energy: -392.643 where: short stacking energy: -171.669 Base-Backbone interact. energy: 2.327 local terms energy: -198.100838 where: bonds (distance) C4'-P energy: -39.557 bonds (distance) P-C4' energy: -37.157 flat angles C4'-P-C4' energy: -47.177 flat angles P-C4'-P energy: -31.043 tors. eta vs tors. theta energy: -43.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -474.304110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.304110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.304110 (E_RNA) where: Base-Base interactions energy: -295.209 where: short stacking energy: -119.211 Base-Backbone interact. energy: -1.262 local terms energy: -177.833004 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -49.259 flat angles C4'-P-C4' energy: -37.095 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -18.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -463.708174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.708174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.708174 (E_RNA) where: Base-Base interactions energy: -284.715 where: short stacking energy: -118.637 Base-Backbone interact. energy: 0.358 local terms energy: -179.351071 where: bonds (distance) C4'-P energy: -36.925 bonds (distance) P-C4' energy: -41.085 flat angles C4'-P-C4' energy: -49.356 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -24.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -372.504293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.504293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.504293 (E_RNA) where: Base-Base interactions energy: -216.757 where: short stacking energy: -116.181 Base-Backbone interact. energy: -0.404 local terms energy: -155.343681 where: bonds (distance) C4'-P energy: -37.654 bonds (distance) P-C4' energy: -33.932 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -31.857 tors. eta vs tors. theta energy: -17.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -244.913894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.913894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.913894 (E_RNA) where: Base-Base interactions energy: -122.034 where: short stacking energy: -69.666 Base-Backbone interact. energy: 0.504 local terms energy: -123.384196 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: 7.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -809.621992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.621992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.621992 (E_RNA) where: Base-Base interactions energy: -557.407 where: short stacking energy: -252.441 Base-Backbone interact. energy: -0.009 local terms energy: -252.206251 where: bonds (distance) C4'-P energy: -42.919 bonds (distance) P-C4' energy: -40.500 flat angles C4'-P-C4' energy: -54.017 flat angles P-C4'-P energy: -33.676 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: 2, replica: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -724.921663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.921663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.921663 (E_RNA) where: Base-Base interactions energy: -504.513 where: short stacking energy: -213.720 Base-Backbone interact. energy: -0.605 local terms energy: -219.803706 where: bonds (distance) C4'-P energy: -41.726 bonds (distance) P-C4' energy: -42.740 flat angles C4'-P-C4' energy: -46.335 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -60.257 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: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -676.000506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.000506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.000506 (E_RNA) where: Base-Base interactions energy: -471.610 where: short stacking energy: -190.357 Base-Backbone interact. energy: 0.234 local terms energy: -204.624463 where: bonds (distance) C4'-P energy: -48.060 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -38.468 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -661.160766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.160766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.160766 (E_RNA) where: Base-Base interactions energy: -464.316 where: short stacking energy: -194.253 Base-Backbone interact. energy: 1.609 local terms energy: -198.453668 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -48.251 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -44.608 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: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -603.834993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.834993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.834993 (E_RNA) where: Base-Base interactions energy: -411.330 where: short stacking energy: -171.823 Base-Backbone interact. energy: -0.591 local terms energy: -191.913566 where: bonds (distance) C4'-P energy: -39.237 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -46.580 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -42.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -624.680320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.680320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.680320 (E_RNA) where: Base-Base interactions energy: -417.107 where: short stacking energy: -181.181 Base-Backbone interact. energy: -1.263 local terms energy: -206.310259 where: bonds (distance) C4'-P energy: -40.210 bonds (distance) P-C4' energy: -39.217 flat angles C4'-P-C4' energy: -42.243 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -53.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -516.956024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.956024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.956024 (E_RNA) where: Base-Base interactions energy: -343.581 where: short stacking energy: -160.136 Base-Backbone interact. energy: -2.383 local terms energy: -170.991466 where: bonds (distance) C4'-P energy: -36.100 bonds (distance) P-C4' energy: -37.788 flat angles C4'-P-C4' energy: -39.056 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -35.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -464.107504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.107504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.107504 (E_RNA) where: Base-Base interactions energy: -289.842 where: short stacking energy: -148.884 Base-Backbone interact. energy: -1.816 local terms energy: -172.449332 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -41.339 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -31.330 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: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -347.691951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.691951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.691951 (E_RNA) where: Base-Base interactions energy: -191.059 where: short stacking energy: -88.168 Base-Backbone interact. energy: -0.513 local terms energy: -156.119950 where: bonds (distance) C4'-P energy: -35.032 bonds (distance) P-C4' energy: -37.167 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -34.960 tors. eta vs tors. theta energy: -12.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -220.855759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.855759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.855759 (E_RNA) where: Base-Base interactions energy: -104.090 where: short stacking energy: -58.083 Base-Backbone interact. energy: -0.615 local terms energy: -116.150623 where: bonds (distance) C4'-P energy: -39.782 bonds (distance) P-C4' energy: -39.234 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: -1.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -803.733588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.733588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.733588 (E_RNA) where: Base-Base interactions energy: -544.811 where: short stacking energy: -239.320 Base-Backbone interact. energy: -2.226 local terms energy: -256.696312 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -51.756 flat angles C4'-P-C4' energy: -51.142 flat angles P-C4'-P energy: -38.275 tors. eta vs tors. theta energy: -74.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -734.349066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.349066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.349066 (E_RNA) where: Base-Base interactions energy: -491.098 where: short stacking energy: -220.928 Base-Backbone interact. energy: -1.453 local terms energy: -241.798297 where: bonds (distance) C4'-P energy: -48.663 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -49.130 flat angles P-C4'-P energy: -39.716 tors. eta vs tors. theta energy: -62.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -715.332146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.332146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.332146 (E_RNA) where: Base-Base interactions energy: -504.128 where: short stacking energy: -201.263 Base-Backbone interact. energy: -0.645 local terms energy: -210.558455 where: bonds (distance) C4'-P energy: -45.248 bonds (distance) P-C4' energy: -43.776 flat angles C4'-P-C4' energy: -45.957 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -52.606 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: 188 Temperature: 1.050000 Total energy: -684.938722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.938722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.938722 (E_RNA) where: Base-Base interactions energy: -460.597 where: short stacking energy: -209.168 Base-Backbone interact. energy: -0.454 local terms energy: -223.887146 where: bonds (distance) C4'-P energy: -44.881 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -40.213 flat angles P-C4'-P energy: -36.551 tors. eta vs tors. theta energy: -60.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -647.449010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.449010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.449010 (E_RNA) where: Base-Base interactions energy: -449.416 where: short stacking energy: -180.415 Base-Backbone interact. energy: -1.236 local terms energy: -196.796825 where: bonds (distance) C4'-P energy: -34.376 bonds (distance) P-C4' energy: -40.848 flat angles C4'-P-C4' energy: -37.359 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -607.062451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.062451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.062451 (E_RNA) where: Base-Base interactions energy: -408.459 where: short stacking energy: -180.626 Base-Backbone interact. energy: 0.168 local terms energy: -198.771115 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -41.621 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -492.996467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.996467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.996467 (E_RNA) where: Base-Base interactions energy: -319.189 where: short stacking energy: -146.435 Base-Backbone interact. energy: 0.015 local terms energy: -173.822481 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -41.806 flat angles C4'-P-C4' energy: -38.638 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -30.422 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: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -452.185853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.185853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.185853 (E_RNA) where: Base-Base interactions energy: -283.797 where: short stacking energy: -140.155 Base-Backbone interact. energy: -0.168 local terms energy: -168.220926 where: bonds (distance) C4'-P energy: -37.357 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -36.678 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -29.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -337.667577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.667577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.667577 (E_RNA) where: Base-Base interactions energy: -226.603 where: short stacking energy: -80.152 Base-Backbone interact. energy: -1.578 local terms energy: -109.486194 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -3.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -218.785292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.785292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.785292 (E_RNA) where: Base-Base interactions energy: -99.699 where: short stacking energy: -73.807 Base-Backbone interact. energy: 1.235 local terms energy: -120.322150 where: bonds (distance) C4'-P energy: -38.208 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -1.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -798.643298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.643298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.643298 (E_RNA) where: Base-Base interactions energy: -552.960 where: short stacking energy: -245.578 Base-Backbone interact. energy: -0.158 local terms energy: -245.525956 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -42.352 flat angles C4'-P-C4' energy: -49.774 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -78.638 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: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -728.259805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.259805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.259805 (E_RNA) where: Base-Base interactions energy: -494.138 where: short stacking energy: -218.688 Base-Backbone interact. energy: -1.263 local terms energy: -232.858432 where: bonds (distance) C4'-P energy: -41.503 bonds (distance) P-C4' energy: -44.237 flat angles C4'-P-C4' energy: -53.269 flat angles P-C4'-P energy: -34.714 tors. eta vs tors. theta energy: -59.135 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: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -690.357070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.357070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.357070 (E_RNA) where: Base-Base interactions energy: -465.544 where: short stacking energy: -200.469 Base-Backbone interact. energy: -0.805 local terms energy: -224.008015 where: bonds (distance) C4'-P energy: -43.669 bonds (distance) P-C4' energy: -45.125 flat angles C4'-P-C4' energy: -44.728 flat angles P-C4'-P energy: -34.498 tors. eta vs tors. theta energy: -55.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -682.607128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.607128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.607128 (E_RNA) where: Base-Base interactions energy: -451.923 where: short stacking energy: -195.772 Base-Backbone interact. energy: -0.281 local terms energy: -230.402661 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -48.554 flat angles C4'-P-C4' energy: -48.472 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: -61.951 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: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -647.396147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.396147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.396147 (E_RNA) where: Base-Base interactions energy: -441.066 where: short stacking energy: -186.008 Base-Backbone interact. energy: -2.383 local terms energy: -203.946355 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -41.510 flat angles C4'-P-C4' energy: -44.297 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -52.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -605.309320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.309320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.309320 (E_RNA) where: Base-Base interactions energy: -400.375 where: short stacking energy: -189.871 Base-Backbone interact. energy: -1.327 local terms energy: -203.607439 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -40.988 flat angles C4'-P-C4' energy: -47.316 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -515.295878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.295878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.295878 (E_RNA) where: Base-Base interactions energy: -317.407 where: short stacking energy: -135.829 Base-Backbone interact. energy: -0.130 local terms energy: -197.758457 where: bonds (distance) C4'-P energy: -49.345 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -43.415 flat angles P-C4'-P energy: -33.832 tors. eta vs tors. theta energy: -30.069 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: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -457.410042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.410042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.410042 (E_RNA) where: Base-Base interactions energy: -273.483 where: short stacking energy: -125.351 Base-Backbone interact. energy: 2.894 local terms energy: -186.821018 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -44.473 flat angles P-C4'-P energy: -30.313 tors. eta vs tors. theta energy: -27.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -334.182718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.182718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.182718 (E_RNA) where: Base-Base interactions energy: -205.451 where: short stacking energy: -91.258 Base-Backbone interact. energy: -1.679 local terms energy: -127.053072 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -14.460 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: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -202.433965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.433965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.433965 (E_RNA) where: Base-Base interactions energy: -78.030 where: short stacking energy: -48.759 Base-Backbone interact. energy: 0.911 local terms energy: -125.315437 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: 1.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -797.190064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.190064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.190064 (E_RNA) where: Base-Base interactions energy: -545.489 where: short stacking energy: -236.531 Base-Backbone interact. energy: 0.615 local terms energy: -252.315874 where: bonds (distance) C4'-P energy: -46.277 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -52.061 flat angles P-C4'-P energy: -36.294 tors. eta vs tors. theta energy: -74.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -740.215704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.215704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.215704 (E_RNA) where: Base-Base interactions energy: -498.736 where: short stacking energy: -217.740 Base-Backbone interact. energy: -0.371 local terms energy: -241.108718 where: bonds (distance) C4'-P energy: -49.668 bonds (distance) P-C4' energy: -49.617 flat angles C4'-P-C4' energy: -50.968 flat angles P-C4'-P energy: -33.704 tors. eta vs tors. theta energy: -57.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -687.884317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.884317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.884317 (E_RNA) where: Base-Base interactions energy: -471.065 where: short stacking energy: -195.265 Base-Backbone interact. energy: -2.549 local terms energy: -214.270374 where: bonds (distance) C4'-P energy: -39.998 bonds (distance) P-C4' energy: -37.427 flat angles C4'-P-C4' energy: -43.730 flat angles P-C4'-P energy: -38.224 tors. eta vs tors. theta energy: -54.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -700.069808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.069808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.069808 (E_RNA) where: Base-Base interactions energy: -501.938 where: short stacking energy: -192.019 Base-Backbone interact. energy: -1.308 local terms energy: -196.824491 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -48.865 flat angles P-C4'-P energy: -33.639 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -667.860491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.860491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.860491 (E_RNA) where: Base-Base interactions energy: -456.143 where: short stacking energy: -177.189 Base-Backbone interact. energy: -0.175 local terms energy: -211.542109 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -51.393 flat angles C4'-P-C4' energy: -45.052 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -53.852 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: 6, replica: 6 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -618.930491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.930491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.930491 (E_RNA) where: Base-Base interactions energy: -401.763 where: short stacking energy: -174.857 Base-Backbone interact. energy: 0.823 local terms energy: -217.990456 where: bonds (distance) C4'-P energy: -46.857 bonds (distance) P-C4' energy: -44.417 flat angles C4'-P-C4' energy: -43.526 flat angles P-C4'-P energy: -33.387 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -496.291333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.291333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.291333 (E_RNA) where: Base-Base interactions energy: -317.831 where: short stacking energy: -144.379 Base-Backbone interact. energy: 0.968 local terms energy: -179.428766 where: bonds (distance) C4'-P energy: -41.312 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -47.563 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -28.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -485.147850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.147850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.147850 (E_RNA) where: Base-Base interactions energy: -319.551 where: short stacking energy: -152.282 Base-Backbone interact. energy: -0.994 local terms energy: -164.602779 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -42.215 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -35.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -334.503923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.503923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.503923 (E_RNA) where: Base-Base interactions energy: -183.096 where: short stacking energy: -80.024 Base-Backbone interact. energy: 0.312 local terms energy: -151.720257 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -42.209 flat angles C4'-P-C4' energy: -41.013 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -7.133 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: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -201.311900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.311900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.311900 (E_RNA) where: Base-Base interactions energy: -69.469 where: short stacking energy: -54.020 Base-Backbone interact. energy: -0.214 local terms energy: -131.629193 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -36.788 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -7.073 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: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -793.365023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.365023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.365023 (E_RNA) where: Base-Base interactions energy: -544.417 where: short stacking energy: -239.404 Base-Backbone interact. energy: -0.967 local terms energy: -247.981596 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -50.110 flat angles C4'-P-C4' energy: -51.071 flat angles P-C4'-P energy: -35.605 tors. eta vs tors. theta energy: -69.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -727.175292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.175292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.175292 (E_RNA) where: Base-Base interactions energy: -488.596 where: short stacking energy: -220.999 Base-Backbone interact. energy: -1.226 local terms energy: -237.353040 where: bonds (distance) C4'-P energy: -42.057 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -51.132 flat angles P-C4'-P energy: -33.659 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: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -694.523264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.523264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.523264 (E_RNA) where: Base-Base interactions energy: -471.029 where: short stacking energy: -193.184 Base-Backbone interact. energy: -1.186 local terms energy: -222.308378 where: bonds (distance) C4'-P energy: -47.608 bonds (distance) P-C4' energy: -46.695 flat angles C4'-P-C4' energy: -43.199 flat angles P-C4'-P energy: -36.024 tors. eta vs tors. theta energy: -48.782 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: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -710.369531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.369531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.369531 (E_RNA) where: Base-Base interactions energy: -503.042 where: short stacking energy: -203.351 Base-Backbone interact. energy: -1.269 local terms energy: -206.058236 where: bonds (distance) C4'-P energy: -35.437 bonds (distance) P-C4' energy: -38.368 flat angles C4'-P-C4' energy: -42.814 flat angles P-C4'-P energy: -34.878 tors. eta vs tors. theta energy: -54.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -668.711546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.711546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.711546 (E_RNA) where: Base-Base interactions energy: -464.513 where: short stacking energy: -188.609 Base-Backbone interact. energy: 0.975 local terms energy: -205.173823 where: bonds (distance) C4'-P energy: -42.944 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -44.084 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -578.224465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.224465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.224465 (E_RNA) where: Base-Base interactions energy: -382.034 where: short stacking energy: -154.267 Base-Backbone interact. energy: -0.566 local terms energy: -195.624715 where: bonds (distance) C4'-P energy: -43.314 bonds (distance) P-C4' energy: -40.293 flat angles C4'-P-C4' energy: -42.312 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -40.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -489.773132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.773132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.773132 (E_RNA) where: Base-Base interactions energy: -310.996 where: short stacking energy: -134.479 Base-Backbone interact. energy: 2.728 local terms energy: -181.505745 where: bonds (distance) C4'-P energy: -42.249 bonds (distance) P-C4' energy: -46.313 flat angles C4'-P-C4' energy: -38.241 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -27.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -505.858942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.858942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.858942 (E_RNA) where: Base-Base interactions energy: -323.402 where: short stacking energy: -155.383 Base-Backbone interact. energy: 0.923 local terms energy: -183.379605 where: bonds (distance) C4'-P energy: -39.010 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -42.256 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -42.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -335.025050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.025050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.025050 (E_RNA) where: Base-Base interactions energy: -189.423 where: short stacking energy: -100.439 Base-Backbone interact. energy: -0.582 local terms energy: -145.020179 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -40.651 flat angles C4'-P-C4' energy: -38.271 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -12.015 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: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -186.354995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.354995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.354995 (E_RNA) where: Base-Base interactions energy: -71.939 where: short stacking energy: -58.257 Base-Backbone interact. energy: -0.061 local terms energy: -114.354815 where: bonds (distance) C4'-P energy: -37.595 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: 9.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -787.171936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.171936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.171936 (E_RNA) where: Base-Base interactions energy: -538.045 where: short stacking energy: -241.724 Base-Backbone interact. energy: -1.211 local terms energy: -247.915774 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -45.137 flat angles C4'-P-C4' energy: -51.270 flat angles P-C4'-P energy: -34.815 tors. eta vs tors. theta energy: -71.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -706.404505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.404505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.404505 (E_RNA) where: Base-Base interactions energy: -479.384 where: short stacking energy: -211.090 Base-Backbone interact. energy: -0.997 local terms energy: -226.023414 where: bonds (distance) C4'-P energy: -45.880 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -48.408 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -61.183 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: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -735.664803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.664803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.664803 (E_RNA) where: Base-Base interactions energy: -500.184 where: short stacking energy: -217.696 Base-Backbone interact. energy: -1.123 local terms energy: -234.357965 where: bonds (distance) C4'-P energy: -46.298 bonds (distance) P-C4' energy: -40.734 flat angles C4'-P-C4' energy: -48.875 flat angles P-C4'-P energy: -37.998 tors. eta vs tors. theta energy: -60.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -665.974309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.974309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.974309 (E_RNA) where: Base-Base interactions energy: -457.030 where: short stacking energy: -192.433 Base-Backbone interact. energy: -0.928 local terms energy: -208.015992 where: bonds (distance) C4'-P energy: -43.398 bonds (distance) P-C4' energy: -44.661 flat angles C4'-P-C4' energy: -38.695 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -49.839 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: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -649.564292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.564292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.564292 (E_RNA) where: Base-Base interactions energy: -451.026 where: short stacking energy: -190.027 Base-Backbone interact. energy: -1.983 local terms energy: -196.555688 where: bonds (distance) C4'-P energy: -33.428 bonds (distance) P-C4' energy: -45.034 flat angles C4'-P-C4' energy: -42.917 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -52.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -581.581323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.581323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.581323 (E_RNA) where: Base-Base interactions energy: -387.943 where: short stacking energy: -166.744 Base-Backbone interact. energy: -1.403 local terms energy: -192.235710 where: bonds (distance) C4'-P energy: -40.155 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -38.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -545.356631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.356631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.356631 (E_RNA) where: Base-Base interactions energy: -365.751 where: short stacking energy: -171.438 Base-Backbone interact. energy: -3.089 local terms energy: -176.516923 where: bonds (distance) C4'-P energy: -36.475 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -41.737 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -46.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -516.106770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.106770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.106770 (E_RNA) where: Base-Base interactions energy: -314.566 where: short stacking energy: -146.282 Base-Backbone interact. energy: 0.050 local terms energy: -201.590761 where: bonds (distance) C4'-P energy: -47.015 bonds (distance) P-C4' energy: -44.594 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -236.451885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.451885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.451885 (E_RNA) where: Base-Base interactions energy: -102.441 where: short stacking energy: -73.903 Base-Backbone interact. energy: -2.170 local terms energy: -131.839994 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -37.310 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -3.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -192.537084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.537084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.537084 (E_RNA) where: Base-Base interactions energy: -69.980 where: short stacking energy: -57.321 Base-Backbone interact. energy: -0.072 local terms energy: -122.484781 where: bonds (distance) C4'-P energy: -39.847 bonds (distance) P-C4' energy: -35.360 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: 3.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -794.666257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.666257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.666257 (E_RNA) where: Base-Base interactions energy: -541.085 where: short stacking energy: -246.827 Base-Backbone interact. energy: 0.937 local terms energy: -254.517600 where: bonds (distance) C4'-P energy: -47.949 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -53.981 flat angles P-C4'-P energy: -33.703 tors. eta vs tors. theta energy: -72.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -713.588241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.588241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.588241 (E_RNA) where: Base-Base interactions energy: -486.684 where: short stacking energy: -211.683 Base-Backbone interact. energy: -0.322 local terms energy: -226.582301 where: bonds (distance) C4'-P energy: -40.230 bonds (distance) P-C4' energy: -36.806 flat angles C4'-P-C4' energy: -52.137 flat angles P-C4'-P energy: -32.635 tors. eta vs tors. theta energy: -64.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -741.848030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.848030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.848030 (E_RNA) where: Base-Base interactions energy: -502.830 where: short stacking energy: -218.728 Base-Backbone interact. energy: -1.822 local terms energy: -237.195854 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -42.184 flat angles C4'-P-C4' energy: -52.235 flat angles P-C4'-P energy: -41.548 tors. eta vs tors. theta energy: -63.878 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: 4, replica: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -672.084507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.084507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.084507 (E_RNA) where: Base-Base interactions energy: -461.404 where: short stacking energy: -182.485 Base-Backbone interact. energy: -2.918 local terms energy: -207.762237 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -38.342 flat angles C4'-P-C4' energy: -48.942 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -52.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -672.087846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.087846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.087846 (E_RNA) where: Base-Base interactions energy: -464.872 where: short stacking energy: -193.116 Base-Backbone interact. energy: -1.899 local terms energy: -205.317033 where: bonds (distance) C4'-P energy: -45.267 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -47.943 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -45.815 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: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -599.067707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.067707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.067707 (E_RNA) where: Base-Base interactions energy: -411.441 where: short stacking energy: -163.730 Base-Backbone interact. energy: -0.264 local terms energy: -187.362631 where: bonds (distance) C4'-P energy: -42.554 bonds (distance) P-C4' energy: -41.927 flat angles C4'-P-C4' energy: -42.786 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -40.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -531.845934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.845934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.845934 (E_RNA) where: Base-Base interactions energy: -338.981 where: short stacking energy: -167.476 Base-Backbone interact. energy: -1.160 local terms energy: -191.705386 where: bonds (distance) C4'-P energy: -41.280 bonds (distance) P-C4' energy: -48.068 flat angles C4'-P-C4' energy: -38.094 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -34.849 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: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -480.044257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.044257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.044257 (E_RNA) where: Base-Base interactions energy: -313.177 where: short stacking energy: -148.970 Base-Backbone interact. energy: -0.495 local terms energy: -166.372411 where: bonds (distance) C4'-P energy: -34.001 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -36.614 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -29.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -231.781133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.781133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.781133 (E_RNA) where: Base-Base interactions energy: -114.994 where: short stacking energy: -64.453 Base-Backbone interact. energy: 0.001 local terms energy: -116.787796 where: bonds (distance) C4'-P energy: -31.773 bonds (distance) P-C4' energy: -37.169 flat angles C4'-P-C4' energy: -41.155 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: 17.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -209.590041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.590041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.590041 (E_RNA) where: Base-Base interactions energy: -64.880 where: short stacking energy: -56.030 Base-Backbone interact. energy: -0.205 local terms energy: -144.505812 where: bonds (distance) C4'-P energy: -38.706 bonds (distance) P-C4' energy: -40.593 flat angles C4'-P-C4' energy: -42.174 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -2.462 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: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -798.174768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.174768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.174768 (E_RNA) where: Base-Base interactions energy: -544.837 where: short stacking energy: -240.609 Base-Backbone interact. energy: -0.616 local terms energy: -252.722070 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -45.837 flat angles C4'-P-C4' energy: -53.451 flat angles P-C4'-P energy: -35.339 tors. eta vs tors. theta energy: -76.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -726.312087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.312087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.312087 (E_RNA) where: Base-Base interactions energy: -494.795 where: short stacking energy: -211.033 Base-Backbone interact. energy: -0.642 local terms energy: -230.875207 where: bonds (distance) C4'-P energy: -41.552 bonds (distance) P-C4' energy: -40.467 flat angles C4'-P-C4' energy: -52.596 flat angles P-C4'-P energy: -38.287 tors. eta vs tors. theta energy: -57.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -728.715050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.715050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.715050 (E_RNA) where: Base-Base interactions energy: -505.451 where: short stacking energy: -210.410 Base-Backbone interact. energy: -0.035 local terms energy: -223.228483 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -43.888 flat angles C4'-P-C4' energy: -48.258 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -56.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -679.240994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.240994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.240994 (E_RNA) where: Base-Base interactions energy: -459.036 where: short stacking energy: -191.033 Base-Backbone interact. energy: -1.117 local terms energy: -219.087959 where: bonds (distance) C4'-P energy: -45.416 bonds (distance) P-C4' energy: -46.997 flat angles C4'-P-C4' energy: -40.343 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -57.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -649.090386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.090386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.090386 (E_RNA) where: Base-Base interactions energy: -454.199 where: short stacking energy: -189.021 Base-Backbone interact. energy: -1.172 local terms energy: -193.719879 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -35.649 flat angles C4'-P-C4' energy: -42.433 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -588.485282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.485282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.485282 (E_RNA) where: Base-Base interactions energy: -395.290 where: short stacking energy: -163.610 Base-Backbone interact. energy: -1.569 local terms energy: -191.625461 where: bonds (distance) C4'-P energy: -45.399 bonds (distance) P-C4' energy: -39.907 flat angles C4'-P-C4' energy: -45.413 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -512.856086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.856086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.856086 (E_RNA) where: Base-Base interactions energy: -321.156 where: short stacking energy: -153.124 Base-Backbone interact. energy: -1.445 local terms energy: -190.254905 where: bonds (distance) C4'-P energy: -35.674 bonds (distance) P-C4' energy: -45.684 flat angles C4'-P-C4' energy: -44.114 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -33.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -490.256391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.256391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.256391 (E_RNA) where: Base-Base interactions energy: -340.501 where: short stacking energy: -140.077 Base-Backbone interact. energy: -0.826 local terms energy: -148.928866 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -26.252 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: 9, replica: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -277.141569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.141569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.141569 (E_RNA) where: Base-Base interactions energy: -132.815 where: short stacking energy: -62.131 Base-Backbone interact. energy: -0.011 local terms energy: -144.315489 where: bonds (distance) C4'-P energy: -40.421 bonds (distance) P-C4' energy: -44.426 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: 0.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -200.004814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.004814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.004814 (E_RNA) where: Base-Base interactions energy: -75.081 where: short stacking energy: -59.979 Base-Backbone interact. energy: -1.048 local terms energy: -123.875569 where: bonds (distance) C4'-P energy: -34.861 bonds (distance) P-C4' energy: -44.286 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: 2.729 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: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -800.315901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.315901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.315901 (E_RNA) where: Base-Base interactions energy: -551.410 where: short stacking energy: -238.053 Base-Backbone interact. energy: -0.419 local terms energy: -248.486809 where: bonds (distance) C4'-P energy: -39.986 bonds (distance) P-C4' energy: -50.072 flat angles C4'-P-C4' energy: -47.990 flat angles P-C4'-P energy: -37.481 tors. eta vs tors. theta energy: -72.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -755.184661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.184661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.184661 (E_RNA) where: Base-Base interactions energy: -522.652 where: short stacking energy: -222.021 Base-Backbone interact. energy: -2.338 local terms energy: -230.194903 where: bonds (distance) C4'-P energy: -45.740 bonds (distance) P-C4' energy: -39.075 flat angles C4'-P-C4' energy: -49.941 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -61.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -709.386266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.386266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.386266 (E_RNA) where: Base-Base interactions energy: -498.217 where: short stacking energy: -200.535 Base-Backbone interact. energy: -0.188 local terms energy: -210.981635 where: bonds (distance) C4'-P energy: -36.736 bonds (distance) P-C4' energy: -39.665 flat angles C4'-P-C4' energy: -53.036 flat angles P-C4'-P energy: -35.610 tors. eta vs tors. theta energy: -45.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -659.941158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.941158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.941158 (E_RNA) where: Base-Base interactions energy: -454.972 where: short stacking energy: -190.523 Base-Backbone interact. energy: -1.339 local terms energy: -203.630176 where: bonds (distance) C4'-P energy: -39.813 bonds (distance) P-C4' energy: -43.409 flat angles C4'-P-C4' energy: -47.955 flat angles P-C4'-P energy: -28.181 tors. eta vs tors. theta energy: -44.273 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: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -627.579742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.579742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.579742 (E_RNA) where: Base-Base interactions energy: -412.071 where: short stacking energy: -167.916 Base-Backbone interact. energy: 0.269 local terms energy: -215.777797 where: bonds (distance) C4'-P energy: -37.033 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -51.603 flat angles P-C4'-P energy: -37.260 tors. eta vs tors. theta energy: -43.868 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: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -593.022775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.022775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.022775 (E_RNA) where: Base-Base interactions energy: -386.068 where: short stacking energy: -176.762 Base-Backbone interact. energy: -0.901 local terms energy: -206.053567 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -41.748 flat angles C4'-P-C4' energy: -51.001 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -47.786 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: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -528.539534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.539534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.539534 (E_RNA) where: Base-Base interactions energy: -353.808 where: short stacking energy: -157.284 Base-Backbone interact. energy: -1.609 local terms energy: -173.122234 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -45.086 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -45.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -454.157472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.157472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.157472 (E_RNA) where: Base-Base interactions energy: -280.705 where: short stacking energy: -116.855 Base-Backbone interact. energy: -1.435 local terms energy: -172.016779 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -48.774 flat angles P-C4'-P energy: -31.837 tors. eta vs tors. theta energy: -22.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -299.895008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.895008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.895008 (E_RNA) where: Base-Base interactions energy: -169.218 where: short stacking energy: -84.176 Base-Backbone interact. energy: -0.921 local terms energy: -129.755327 where: bonds (distance) C4'-P energy: -40.184 bonds (distance) P-C4' energy: -41.110 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: 0.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -214.122876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.122876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.122876 (E_RNA) where: Base-Base interactions energy: -85.247 where: short stacking energy: -71.618 Base-Backbone interact. energy: 1.798 local terms energy: -130.673735 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -41.937 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: 6.929 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: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -809.771540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.771540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.771540 (E_RNA) where: Base-Base interactions energy: -558.699 where: short stacking energy: -253.702 Base-Backbone interact. energy: -1.973 local terms energy: -249.099298 where: bonds (distance) C4'-P energy: -48.478 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -47.612 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -78.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -753.391045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.391045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.391045 (E_RNA) where: Base-Base interactions energy: -526.140 where: short stacking energy: -218.706 Base-Backbone interact. energy: -1.576 local terms energy: -225.674687 where: bonds (distance) C4'-P energy: -38.794 bonds (distance) P-C4' energy: -44.199 flat angles C4'-P-C4' energy: -47.912 flat angles P-C4'-P energy: -31.465 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: 3, replica: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -693.180238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.180238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.180238 (E_RNA) where: Base-Base interactions energy: -464.021 where: short stacking energy: -188.604 Base-Backbone interact. energy: -0.764 local terms energy: -228.395525 where: bonds (distance) C4'-P energy: -47.635 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -44.558 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: -57.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -669.236855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.236855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.236855 (E_RNA) where: Base-Base interactions energy: -470.639 where: short stacking energy: -199.733 Base-Backbone interact. energy: -1.051 local terms energy: -197.546225 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -38.571 flat angles C4'-P-C4' energy: -46.413 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -54.071 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: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -625.635367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.635367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.635367 (E_RNA) where: Base-Base interactions energy: -430.921 where: short stacking energy: -188.919 Base-Backbone interact. energy: -0.397 local terms energy: -194.316739 where: bonds (distance) C4'-P energy: -39.804 bonds (distance) P-C4' energy: -47.236 flat angles C4'-P-C4' energy: -35.891 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -44.923 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: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -577.463590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.463590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.463590 (E_RNA) where: Base-Base interactions energy: -378.966 where: short stacking energy: -170.098 Base-Backbone interact. energy: -1.231 local terms energy: -197.266335 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -51.777 flat angles C4'-P-C4' energy: -45.963 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -33.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -510.260946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.260946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.260946 (E_RNA) where: Base-Base interactions energy: -330.689 where: short stacking energy: -157.224 Base-Backbone interact. energy: -0.229 local terms energy: -179.342688 where: bonds (distance) C4'-P energy: -43.639 bonds (distance) P-C4' energy: -37.526 flat angles C4'-P-C4' energy: -42.385 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -33.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -520.656363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.656363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.656363 (E_RNA) where: Base-Base interactions energy: -347.241 where: short stacking energy: -126.555 Base-Backbone interact. energy: 1.796 local terms energy: -175.210828 where: bonds (distance) C4'-P energy: -33.869 bonds (distance) P-C4' energy: -44.874 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -30.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -258.019938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.019938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.019938 (E_RNA) where: Base-Base interactions energy: -112.119 where: short stacking energy: -76.055 Base-Backbone interact. energy: 3.379 local terms energy: -149.279500 where: bonds (distance) C4'-P energy: -45.893 bonds (distance) P-C4' energy: -42.471 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -3.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -272.352307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.352307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.352307 (E_RNA) where: Base-Base interactions energy: -147.333 where: short stacking energy: -92.689 Base-Backbone interact. energy: -1.118 local terms energy: -123.900656 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -9.105 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: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -782.879255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.879255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.879255 (E_RNA) where: Base-Base interactions energy: -534.768 where: short stacking energy: -229.346 Base-Backbone interact. energy: -0.544 local terms energy: -247.566811 where: bonds (distance) C4'-P energy: -44.322 bonds (distance) P-C4' energy: -43.504 flat angles C4'-P-C4' energy: -50.437 flat angles P-C4'-P energy: -36.869 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: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -751.882796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.882796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.882796 (E_RNA) where: Base-Base interactions energy: -527.759 where: short stacking energy: -224.252 Base-Backbone interact. energy: -1.861 local terms energy: -222.263381 where: bonds (distance) C4'-P energy: -49.982 bonds (distance) P-C4' energy: -36.399 flat angles C4'-P-C4' energy: -49.823 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -58.508 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: 3, replica: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -672.581564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.581564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.581564 (E_RNA) where: Base-Base interactions energy: -450.772 where: short stacking energy: -205.103 Base-Backbone interact. energy: -0.111 local terms energy: -221.698423 where: bonds (distance) C4'-P energy: -36.251 bonds (distance) P-C4' energy: -43.770 flat angles C4'-P-C4' energy: -54.038 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -56.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -671.064975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.064975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.064975 (E_RNA) where: Base-Base interactions energy: -448.687 where: short stacking energy: -176.740 Base-Backbone interact. energy: 1.290 local terms energy: -223.667601 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -42.235 flat angles C4'-P-C4' energy: -49.243 flat angles P-C4'-P energy: -37.438 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: 197 Temperature: 1.100000 Total energy: -627.351234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.351234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.351234 (E_RNA) where: Base-Base interactions energy: -420.412 where: short stacking energy: -172.865 Base-Backbone interact. energy: -0.516 local terms energy: -206.423125 where: bonds (distance) C4'-P energy: -42.954 bonds (distance) P-C4' energy: -40.144 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -528.438716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.438716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.438716 (E_RNA) where: Base-Base interactions energy: -330.678 where: short stacking energy: -156.424 Base-Backbone interact. energy: -1.016 local terms energy: -196.744312 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -45.631 flat angles C4'-P-C4' energy: -48.433 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -37.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -553.896199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.896199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.896199 (E_RNA) where: Base-Base interactions energy: -363.353 where: short stacking energy: -153.638 Base-Backbone interact. energy: -0.535 local terms energy: -190.007773 where: bonds (distance) C4'-P energy: -38.584 bonds (distance) P-C4' energy: -48.587 flat angles C4'-P-C4' energy: -40.916 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -34.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -580.961095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.961095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.961095 (E_RNA) where: Base-Base interactions energy: -412.623 where: short stacking energy: -166.647 Base-Backbone interact. energy: -0.561 local terms energy: -167.776519 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -45.777 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -43.025 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: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -259.300889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.300889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.300889 (E_RNA) where: Base-Base interactions energy: -115.783 where: short stacking energy: -75.674 Base-Backbone interact. energy: -1.118 local terms energy: -142.400618 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -38.414 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -6.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -200.541914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.541914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.541914 (E_RNA) where: Base-Base interactions energy: -70.411 where: short stacking energy: -43.390 Base-Backbone interact. energy: -0.347 local terms energy: -129.784068 where: bonds (distance) C4'-P energy: -38.524 bonds (distance) P-C4' energy: -36.556 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: 7.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -783.574079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.574079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.574079 (E_RNA) where: Base-Base interactions energy: -533.741 where: short stacking energy: -230.161 Base-Backbone interact. energy: -0.828 local terms energy: -249.005076 where: bonds (distance) C4'-P energy: -41.927 bonds (distance) P-C4' energy: -46.036 flat angles C4'-P-C4' energy: -52.057 flat angles P-C4'-P energy: -39.104 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: 2, replica: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -746.685844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.685844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.685844 (E_RNA) where: Base-Base interactions energy: -527.404 where: short stacking energy: -208.245 Base-Backbone interact. energy: 3.996 local terms energy: -223.278588 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -44.931 flat angles C4'-P-C4' energy: -48.422 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -60.386 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: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -682.499915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.499915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.499915 (E_RNA) where: Base-Base interactions energy: -463.433 where: short stacking energy: -201.194 Base-Backbone interact. energy: -0.781 local terms energy: -218.285407 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -47.845 flat angles C4'-P-C4' energy: -46.775 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -55.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -663.109845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.109845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.109845 (E_RNA) where: Base-Base interactions energy: -453.764 where: short stacking energy: -176.933 Base-Backbone interact. energy: -1.592 local terms energy: -207.753679 where: bonds (distance) C4'-P energy: -38.441 bonds (distance) P-C4' energy: -50.003 flat angles C4'-P-C4' energy: -46.637 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -44.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -630.606524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.606524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.606524 (E_RNA) where: Base-Base interactions energy: -431.227 where: short stacking energy: -168.123 Base-Backbone interact. energy: -1.497 local terms energy: -197.882146 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -49.582 flat angles C4'-P-C4' energy: -48.503 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -35.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -519.745202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.745202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.745202 (E_RNA) where: Base-Base interactions energy: -337.879 where: short stacking energy: -160.681 Base-Backbone interact. energy: 0.147 local terms energy: -182.012750 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -46.945 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -32.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -561.561341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.561341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.561341 (E_RNA) where: Base-Base interactions energy: -394.471 where: short stacking energy: -142.403 Base-Backbone interact. energy: 4.950 local terms energy: -172.040649 where: bonds (distance) C4'-P energy: -37.313 bonds (distance) P-C4' energy: -42.893 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -29.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -553.429746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.429746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.429746 (E_RNA) where: Base-Base interactions energy: -357.082 where: short stacking energy: -143.755 Base-Backbone interact. energy: -1.663 local terms energy: -194.684541 where: bonds (distance) C4'-P energy: -40.279 bonds (distance) P-C4' energy: -49.599 flat angles C4'-P-C4' energy: -43.735 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -39.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -247.568750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.568750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.568750 (E_RNA) where: Base-Base interactions energy: -118.084 where: short stacking energy: -73.066 Base-Backbone interact. energy: 0.939 local terms energy: -130.424260 where: bonds (distance) C4'-P energy: -44.610 bonds (distance) P-C4' energy: -36.138 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: 5.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -236.967027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.967027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.967027 (E_RNA) where: Base-Base interactions energy: -108.973 where: short stacking energy: -56.725 Base-Backbone interact. energy: 7.096 local terms energy: -135.089748 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -37.350 flat angles C4'-P-C4' energy: -36.140 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: 4.325 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: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -787.970029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.970029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.970029 (E_RNA) where: Base-Base interactions energy: -537.343 where: short stacking energy: -244.948 Base-Backbone interact. energy: -0.121 local terms energy: -250.505485 where: bonds (distance) C4'-P energy: -49.272 bonds (distance) P-C4' energy: -45.395 flat angles C4'-P-C4' energy: -51.441 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -73.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -748.207999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.207999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.207999 (E_RNA) where: Base-Base interactions energy: -529.182 where: short stacking energy: -216.575 Base-Backbone interact. energy: -1.281 local terms energy: -217.745267 where: bonds (distance) C4'-P energy: -31.429 bonds (distance) P-C4' energy: -35.878 flat angles C4'-P-C4' energy: -54.581 flat angles P-C4'-P energy: -40.036 tors. eta vs tors. theta energy: -55.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -704.577876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.577876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.577876 (E_RNA) where: Base-Base interactions energy: -484.662 where: short stacking energy: -218.964 Base-Backbone interact. energy: -0.255 local terms energy: -219.661183 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -38.173 flat angles C4'-P-C4' energy: -47.876 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -62.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -662.118213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.118213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.118213 (E_RNA) where: Base-Base interactions energy: -452.275 where: short stacking energy: -195.479 Base-Backbone interact. energy: -1.331 local terms energy: -208.511605 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -47.229 flat angles C4'-P-C4' energy: -44.467 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -50.923 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: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -634.837058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.837058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.837058 (E_RNA) where: Base-Base interactions energy: -437.312 where: short stacking energy: -185.917 Base-Backbone interact. energy: -0.665 local terms energy: -196.859475 where: bonds (distance) C4'-P energy: -40.436 bonds (distance) P-C4' energy: -40.332 flat angles C4'-P-C4' energy: -44.300 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -48.110 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: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -521.145825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.145825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.145825 (E_RNA) where: Base-Base interactions energy: -329.039 where: short stacking energy: -149.837 Base-Backbone interact. energy: -0.276 local terms energy: -191.830850 where: bonds (distance) C4'-P energy: -43.409 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -39.546 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -40.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -511.446230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.446230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.446230 (E_RNA) where: Base-Base interactions energy: -328.037 where: short stacking energy: -149.017 Base-Backbone interact. energy: -0.399 local terms energy: -183.010276 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -40.528 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -542.686656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.686656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.686656 (E_RNA) where: Base-Base interactions energy: -364.460 where: short stacking energy: -175.505 Base-Backbone interact. energy: -0.270 local terms energy: -177.957336 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -48.318 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -42.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -287.279032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.279032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.279032 (E_RNA) where: Base-Base interactions energy: -131.651 where: short stacking energy: -82.060 Base-Backbone interact. energy: 0.430 local terms energy: -156.058080 where: bonds (distance) C4'-P energy: -37.208 bonds (distance) P-C4' energy: -46.960 flat angles C4'-P-C4' energy: -38.208 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -8.619 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: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -229.197188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.197188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.197188 (E_RNA) where: Base-Base interactions energy: -110.083 where: short stacking energy: -70.253 Base-Backbone interact. energy: 0.891 local terms energy: -120.006162 where: bonds (distance) C4'-P energy: -34.371 bonds (distance) P-C4' energy: -37.683 flat angles C4'-P-C4' energy: -37.435 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: 8.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -798.883205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.883205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.883205 (E_RNA) where: Base-Base interactions energy: -540.604 where: short stacking energy: -241.107 Base-Backbone interact. energy: -0.430 local terms energy: -257.848905 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -50.019 flat angles C4'-P-C4' energy: -50.737 flat angles P-C4'-P energy: -34.953 tors. eta vs tors. theta energy: -76.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -736.289329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.289329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.289329 (E_RNA) where: Base-Base interactions energy: -504.153 where: short stacking energy: -216.813 Base-Backbone interact. energy: -1.649 local terms energy: -230.487652 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -48.300 flat angles C4'-P-C4' energy: -42.156 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -65.168 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: 10 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -679.528381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.528381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.528381 (E_RNA) where: Base-Base interactions energy: -460.931 where: short stacking energy: -197.746 Base-Backbone interact. energy: -0.737 local terms energy: -217.860510 where: bonds (distance) C4'-P energy: -43.731 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -33.534 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -661.558943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.558943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.558943 (E_RNA) where: Base-Base interactions energy: -449.253 where: short stacking energy: -200.196 Base-Backbone interact. energy: -1.812 local terms energy: -210.493751 where: bonds (distance) C4'-P energy: -35.272 bonds (distance) P-C4' energy: -40.658 flat angles C4'-P-C4' energy: -50.076 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -606.604737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.604737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.604737 (E_RNA) where: Base-Base interactions energy: -412.101 where: short stacking energy: -181.883 Base-Backbone interact. energy: -1.298 local terms energy: -193.206194 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -46.441 flat angles C4'-P-C4' energy: -43.032 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -38.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -555.050883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.050883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.050883 (E_RNA) where: Base-Base interactions energy: -360.011 where: short stacking energy: -156.816 Base-Backbone interact. energy: -0.487 local terms energy: -194.552930 where: bonds (distance) C4'-P energy: -39.440 bonds (distance) P-C4' energy: -43.025 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -43.514 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: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -556.869018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.869018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.869018 (E_RNA) where: Base-Base interactions energy: -374.597 where: short stacking energy: -165.955 Base-Backbone interact. energy: -1.853 local terms energy: -180.419464 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -37.622 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -34.797 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: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -518.590746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.590746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.590746 (E_RNA) where: Base-Base interactions energy: -333.637 where: short stacking energy: -147.040 Base-Backbone interact. energy: -0.409 local terms energy: -184.545614 where: bonds (distance) C4'-P energy: -40.859 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -38.618 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -34.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -266.937050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.937050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.937050 (E_RNA) where: Base-Base interactions energy: -144.634 where: short stacking energy: -87.382 Base-Backbone interact. energy: -0.938 local terms energy: -121.365004 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -35.470 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -16.624 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: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -213.022432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.022432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.022432 (E_RNA) where: Base-Base interactions energy: -78.708 where: short stacking energy: -73.930 Base-Backbone interact. energy: 0.840 local terms energy: -135.154951 where: bonds (distance) C4'-P energy: -41.887 bonds (distance) P-C4' energy: -35.143 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -3.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -796.172322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.172322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.172322 (E_RNA) where: Base-Base interactions energy: -532.608 where: short stacking energy: -235.476 Base-Backbone interact. energy: -0.337 local terms energy: -263.226865 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -49.250 flat angles C4'-P-C4' energy: -50.361 flat angles P-C4'-P energy: -39.192 tors. eta vs tors. theta energy: -80.493 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: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -719.982130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.982130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.982130 (E_RNA) where: Base-Base interactions energy: -483.495 where: short stacking energy: -218.422 Base-Backbone interact. energy: -0.089 local terms energy: -236.397965 where: bonds (distance) C4'-P energy: -44.686 bonds (distance) P-C4' energy: -51.203 flat angles C4'-P-C4' energy: -51.286 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -59.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -675.851290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.851290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.851290 (E_RNA) where: Base-Base interactions energy: -455.968 where: short stacking energy: -203.866 Base-Backbone interact. energy: -1.848 local terms energy: -218.035001 where: bonds (distance) C4'-P energy: -42.505 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -49.824 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -57.293 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: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -678.316513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.316513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.316513 (E_RNA) where: Base-Base interactions energy: -461.496 where: short stacking energy: -192.416 Base-Backbone interact. energy: -1.791 local terms energy: -215.029658 where: bonds (distance) C4'-P energy: -42.757 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -48.571 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -60.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -611.518946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.518946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.518946 (E_RNA) where: Base-Base interactions energy: -415.499 where: short stacking energy: -179.063 Base-Backbone interact. energy: 0.272 local terms energy: -196.291794 where: bonds (distance) C4'-P energy: -43.663 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -42.112 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -554.809484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.809484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.809484 (E_RNA) where: Base-Base interactions energy: -373.334 where: short stacking energy: -156.863 Base-Backbone interact. energy: -1.098 local terms energy: -180.377375 where: bonds (distance) C4'-P energy: -40.885 bonds (distance) P-C4' energy: -40.751 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -39.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -529.667580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.667580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.667580 (E_RNA) where: Base-Base interactions energy: -357.436 where: short stacking energy: -162.405 Base-Backbone interact. energy: -0.977 local terms energy: -171.254536 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -36.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -534.599289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.599289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.599289 (E_RNA) where: Base-Base interactions energy: -353.317 where: short stacking energy: -160.731 Base-Backbone interact. energy: -1.235 local terms energy: -180.047785 where: bonds (distance) C4'-P energy: -38.101 bonds (distance) P-C4' energy: -36.130 flat angles C4'-P-C4' energy: -42.985 flat angles P-C4'-P energy: -21.394 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: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -241.496967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.496967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.496967 (E_RNA) where: Base-Base interactions energy: -95.514 where: short stacking energy: -62.990 Base-Backbone interact. energy: -0.285 local terms energy: -145.698029 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -46.422 flat angles C4'-P-C4' energy: -41.187 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -2.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -199.091170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.091170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.091170 (E_RNA) where: Base-Base interactions energy: -60.828 where: short stacking energy: -51.314 Base-Backbone interact. energy: 1.043 local terms energy: -139.306777 where: bonds (distance) C4'-P energy: -42.241 bonds (distance) P-C4' energy: -45.917 flat angles C4'-P-C4' energy: -37.107 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: 2.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -800.701516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.701516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.701516 (E_RNA) where: Base-Base interactions energy: -534.982 where: short stacking energy: -250.340 Base-Backbone interact. energy: -2.264 local terms energy: -263.455899 where: bonds (distance) C4'-P energy: -44.792 bonds (distance) P-C4' energy: -47.744 flat angles C4'-P-C4' energy: -49.515 flat angles P-C4'-P energy: -42.878 tors. eta vs tors. theta energy: -78.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -722.765835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.765835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.765835 (E_RNA) where: Base-Base interactions energy: -496.308 where: short stacking energy: -223.697 Base-Backbone interact. energy: 0.313 local terms energy: -226.770998 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -49.017 flat angles P-C4'-P energy: -32.011 tors. eta vs tors. theta energy: -67.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -720.985949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.985949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.985949 (E_RNA) where: Base-Base interactions energy: -494.861 where: short stacking energy: -196.201 Base-Backbone interact. energy: -0.565 local terms energy: -225.560607 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -43.690 flat angles C4'-P-C4' energy: -47.848 flat angles P-C4'-P energy: -32.349 tors. eta vs tors. theta energy: -56.010 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: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -685.315269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.315269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.315269 (E_RNA) where: Base-Base interactions energy: -476.606 where: short stacking energy: -194.381 Base-Backbone interact. energy: -0.976 local terms energy: -207.734195 where: bonds (distance) C4'-P energy: -39.916 bonds (distance) P-C4' energy: -43.458 flat angles C4'-P-C4' energy: -48.090 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -626.210894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.210894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.210894 (E_RNA) where: Base-Base interactions energy: -420.766 where: short stacking energy: -168.123 Base-Backbone interact. energy: -1.152 local terms energy: -204.292812 where: bonds (distance) C4'-P energy: -48.250 bonds (distance) P-C4' energy: -45.958 flat angles C4'-P-C4' energy: -43.587 flat angles P-C4'-P energy: -30.561 tors. eta vs tors. theta energy: -35.938 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: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -579.033325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.033325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.033325 (E_RNA) where: Base-Base interactions energy: -379.933 where: short stacking energy: -177.394 Base-Backbone interact. energy: -0.629 local terms energy: -198.470463 where: bonds (distance) C4'-P energy: -46.556 bonds (distance) P-C4' energy: -38.481 flat angles C4'-P-C4' energy: -39.514 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -520.973289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.973289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.973289 (E_RNA) where: Base-Base interactions energy: -333.853 where: short stacking energy: -145.836 Base-Backbone interact. energy: -0.466 local terms energy: -186.655161 where: bonds (distance) C4'-P energy: -45.416 bonds (distance) P-C4' energy: -39.297 flat angles C4'-P-C4' energy: -37.940 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -35.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -519.655736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.655736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.655736 (E_RNA) where: Base-Base interactions energy: -342.915 where: short stacking energy: -149.711 Base-Backbone interact. energy: -0.250 local terms energy: -176.489904 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -38.536 flat angles C4'-P-C4' energy: -37.498 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -42.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -216.862858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.862858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.862858 (E_RNA) where: Base-Base interactions energy: -75.202 where: short stacking energy: -53.961 Base-Backbone interact. energy: 0.888 local terms energy: -142.548903 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -46.181 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: 0.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -212.379613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.379613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.379613 (E_RNA) where: Base-Base interactions energy: -82.352 where: short stacking energy: -80.124 Base-Backbone interact. energy: -0.378 local terms energy: -129.649419 where: bonds (distance) C4'-P energy: -41.760 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -0.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -816.466501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.466501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.466501 (E_RNA) where: Base-Base interactions energy: -544.732 where: short stacking energy: -246.342 Base-Backbone interact. energy: -1.848 local terms energy: -269.886335 where: bonds (distance) C4'-P energy: -51.933 bonds (distance) P-C4' energy: -50.220 flat angles C4'-P-C4' energy: -49.379 flat angles P-C4'-P energy: -38.700 tors. eta vs tors. theta energy: -79.654 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: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -720.910125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.910125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.910125 (E_RNA) where: Base-Base interactions energy: -470.225 where: short stacking energy: -204.656 Base-Backbone interact. energy: 1.031 local terms energy: -251.716521 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -49.692 flat angles P-C4'-P energy: -40.373 tors. eta vs tors. theta energy: -67.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -715.267569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.267569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.267569 (E_RNA) where: Base-Base interactions energy: -491.575 where: short stacking energy: -190.274 Base-Backbone interact. energy: -0.750 local terms energy: -222.942307 where: bonds (distance) C4'-P energy: -41.703 bonds (distance) P-C4' energy: -45.550 flat angles C4'-P-C4' energy: -49.110 flat angles P-C4'-P energy: -29.708 tors. eta vs tors. theta energy: -56.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -644.514666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.514666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.514666 (E_RNA) where: Base-Base interactions energy: -447.147 where: short stacking energy: -189.260 Base-Backbone interact. energy: -1.232 local terms energy: -196.136157 where: bonds (distance) C4'-P energy: -40.908 bonds (distance) P-C4' energy: -45.232 flat angles C4'-P-C4' energy: -44.325 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -40.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -634.488997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.488997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.488997 (E_RNA) where: Base-Base interactions energy: -406.089 where: short stacking energy: -172.430 Base-Backbone interact. energy: -0.094 local terms energy: -228.306071 where: bonds (distance) C4'-P energy: -50.702 bonds (distance) P-C4' energy: -48.732 flat angles C4'-P-C4' energy: -45.636 flat angles P-C4'-P energy: -32.071 tors. eta vs tors. theta energy: -51.166 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: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -594.316105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.316105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.316105 (E_RNA) where: Base-Base interactions energy: -407.279 where: short stacking energy: -176.239 Base-Backbone interact. energy: 0.201 local terms energy: -187.239056 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -39.171 flat angles C4'-P-C4' energy: -48.616 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -44.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -489.806819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.806819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.806819 (E_RNA) where: Base-Base interactions energy: -319.308 where: short stacking energy: -127.661 Base-Backbone interact. energy: 0.450 local terms energy: -170.949006 where: bonds (distance) C4'-P energy: -37.725 bonds (distance) P-C4' energy: -35.314 flat angles C4'-P-C4' energy: -42.880 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -28.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -527.432570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.432570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.432570 (E_RNA) where: Base-Base interactions energy: -342.191 where: short stacking energy: -147.617 Base-Backbone interact. energy: -1.368 local terms energy: -183.873245 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -44.580 flat angles C4'-P-C4' energy: -42.335 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -34.113 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: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -232.851893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.851893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.851893 (E_RNA) where: Base-Base interactions energy: -101.716 where: short stacking energy: -74.663 Base-Backbone interact. energy: -0.978 local terms energy: -130.157802 where: bonds (distance) C4'-P energy: -33.448 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -42.353 flat angles P-C4'-P energy: -21.951 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: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -225.727760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.727760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.727760 (E_RNA) where: Base-Base interactions energy: -106.379 where: short stacking energy: -65.095 Base-Backbone interact. energy: 3.670 local terms energy: -123.018476 where: bonds (distance) C4'-P energy: -44.185 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: 6.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -804.209638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.209638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.209638 (E_RNA) where: Base-Base interactions energy: -550.091 where: short stacking energy: -229.726 Base-Backbone interact. energy: -0.960 local terms energy: -253.157816 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -52.937 flat angles P-C4'-P energy: -38.974 tors. eta vs tors. theta energy: -74.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -725.111520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.111520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.111520 (E_RNA) where: Base-Base interactions energy: -490.615 where: short stacking energy: -193.915 Base-Backbone interact. energy: -1.437 local terms energy: -233.059414 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -49.162 flat angles C4'-P-C4' energy: -48.972 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -58.546 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: 3, replica: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -702.559074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.559074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.559074 (E_RNA) where: Base-Base interactions energy: -479.619 where: short stacking energy: -201.869 Base-Backbone interact. energy: -0.262 local terms energy: -222.678687 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -48.993 flat angles P-C4'-P energy: -31.467 tors. eta vs tors. theta energy: -58.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -647.323366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.323366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.323366 (E_RNA) where: Base-Base interactions energy: -443.119 where: short stacking energy: -185.738 Base-Backbone interact. energy: 0.441 local terms energy: -204.646179 where: bonds (distance) C4'-P energy: -47.329 bonds (distance) P-C4' energy: -41.351 flat angles C4'-P-C4' energy: -39.788 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -46.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -625.399213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.399213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.399213 (E_RNA) where: Base-Base interactions energy: -407.702 where: short stacking energy: -184.118 Base-Backbone interact. energy: -1.710 local terms energy: -215.987950 where: bonds (distance) C4'-P energy: -42.084 bonds (distance) P-C4' energy: -44.143 flat angles C4'-P-C4' energy: -48.830 flat angles P-C4'-P energy: -33.193 tors. eta vs tors. theta energy: -47.738 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: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -570.900865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.900865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.900865 (E_RNA) where: Base-Base interactions energy: -375.130 where: short stacking energy: -180.879 Base-Backbone interact. energy: -0.920 local terms energy: -194.851453 where: bonds (distance) C4'-P energy: -40.396 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -43.234 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: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -566.010361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.010361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.010361 (E_RNA) where: Base-Base interactions energy: -359.489 where: short stacking energy: -164.779 Base-Backbone interact. energy: -2.138 local terms energy: -204.382887 where: bonds (distance) C4'-P energy: -38.695 bonds (distance) P-C4' energy: -46.067 flat angles C4'-P-C4' energy: -48.752 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -37.393 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: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -508.988036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.988036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.988036 (E_RNA) where: Base-Base interactions energy: -334.266 where: short stacking energy: -145.340 Base-Backbone interact. energy: 0.460 local terms energy: -175.182278 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -42.255 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -33.957 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: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -234.141752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.141752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.141752 (E_RNA) where: Base-Base interactions energy: -89.881 where: short stacking energy: -76.463 Base-Backbone interact. energy: 0.198 local terms energy: -144.458512 where: bonds (distance) C4'-P energy: -41.866 bonds (distance) P-C4' energy: -37.492 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -13.457 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: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -206.271661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.271661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.271661 (E_RNA) where: Base-Base interactions energy: -73.868 where: short stacking energy: -42.399 Base-Backbone interact. energy: 0.400 local terms energy: -132.804003 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -45.989 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: 5.930 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: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -807.585099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.585099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.585099 (E_RNA) where: Base-Base interactions energy: -549.998 where: short stacking energy: -227.611 Base-Backbone interact. energy: -1.429 local terms energy: -256.157954 where: bonds (distance) C4'-P energy: -49.378 bonds (distance) P-C4' energy: -41.230 flat angles C4'-P-C4' energy: -51.038 flat angles P-C4'-P energy: -40.911 tors. eta vs tors. theta energy: -73.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -737.199858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.199858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.199858 (E_RNA) where: Base-Base interactions energy: -498.095 where: short stacking energy: -222.919 Base-Backbone interact. energy: -2.026 local terms energy: -237.077991 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -47.382 flat angles C4'-P-C4' energy: -46.900 flat angles P-C4'-P energy: -34.564 tors. eta vs tors. theta energy: -64.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -724.970597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.970597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.970597 (E_RNA) where: Base-Base interactions energy: -489.016 where: short stacking energy: -203.599 Base-Backbone interact. energy: -1.417 local terms energy: -234.537995 where: bonds (distance) C4'-P energy: -44.777 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -47.416 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -65.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -642.747677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.747677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.747677 (E_RNA) where: Base-Base interactions energy: -453.015 where: short stacking energy: -187.626 Base-Backbone interact. energy: -1.072 local terms energy: -188.660940 where: bonds (distance) C4'-P energy: -37.055 bonds (distance) P-C4' energy: -40.764 flat angles C4'-P-C4' energy: -51.748 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -37.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -642.307122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.307122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.307122 (E_RNA) where: Base-Base interactions energy: -436.272 where: short stacking energy: -191.344 Base-Backbone interact. energy: -0.473 local terms energy: -205.561768 where: bonds (distance) C4'-P energy: -47.118 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -40.685 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -53.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -609.369226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.369226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.369226 (E_RNA) where: Base-Base interactions energy: -407.781 where: short stacking energy: -184.315 Base-Backbone interact. energy: 0.325 local terms energy: -201.913520 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -38.634 flat angles C4'-P-C4' energy: -46.735 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -46.035 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: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -554.304421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.304421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.304421 (E_RNA) where: Base-Base interactions energy: -369.176 where: short stacking energy: -171.346 Base-Backbone interact. energy: 0.226 local terms energy: -185.353747 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -41.299 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -513.930307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.930307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.930307 (E_RNA) where: Base-Base interactions energy: -326.108 where: short stacking energy: -144.018 Base-Backbone interact. energy: -0.450 local terms energy: -187.372059 where: bonds (distance) C4'-P energy: -35.681 bonds (distance) P-C4' energy: -36.242 flat angles C4'-P-C4' energy: -54.687 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -32.985 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: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -222.791709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.791709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.791709 (E_RNA) where: Base-Base interactions energy: -83.010 where: short stacking energy: -61.664 Base-Backbone interact. energy: -1.542 local terms energy: -138.239532 where: bonds (distance) C4'-P energy: -43.233 bonds (distance) P-C4' energy: -36.489 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -7.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -193.994894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.994894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.994894 (E_RNA) where: Base-Base interactions energy: -80.320 where: short stacking energy: -60.489 Base-Backbone interact. energy: -0.838 local terms energy: -112.836831 where: bonds (distance) C4'-P energy: -36.702 bonds (distance) P-C4' energy: -35.203 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: 2.143 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: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -809.150656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.150656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.150656 (E_RNA) where: Base-Base interactions energy: -557.890 where: short stacking energy: -251.168 Base-Backbone interact. energy: -0.881 local terms energy: -250.379712 where: bonds (distance) C4'-P energy: -41.323 bonds (distance) P-C4' energy: -45.336 flat angles C4'-P-C4' energy: -51.774 flat angles P-C4'-P energy: -39.334 tors. eta vs tors. theta energy: -72.612 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: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -732.292248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.292248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.292248 (E_RNA) where: Base-Base interactions energy: -506.004 where: short stacking energy: -213.188 Base-Backbone interact. energy: -0.429 local terms energy: -225.859643 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -45.693 flat angles C4'-P-C4' energy: -45.166 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -64.293 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: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -740.838860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.838860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.838860 (E_RNA) where: Base-Base interactions energy: -508.782 where: short stacking energy: -216.184 Base-Backbone interact. energy: -0.662 local terms energy: -231.394937 where: bonds (distance) C4'-P energy: -48.006 bonds (distance) P-C4' energy: -47.691 flat angles C4'-P-C4' energy: -45.194 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -64.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -651.984916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.984916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.984916 (E_RNA) where: Base-Base interactions energy: -450.006 where: short stacking energy: -188.287 Base-Backbone interact. energy: 0.009 local terms energy: -201.987563 where: bonds (distance) C4'-P energy: -36.486 bonds (distance) P-C4' energy: -42.632 flat angles C4'-P-C4' energy: -42.417 flat angles P-C4'-P energy: -37.457 tors. eta vs tors. theta energy: -42.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -639.704287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.704287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.704287 (E_RNA) where: Base-Base interactions energy: -435.734 where: short stacking energy: -193.255 Base-Backbone interact. energy: -0.604 local terms energy: -203.366262 where: bonds (distance) C4'-P energy: -33.550 bonds (distance) P-C4' energy: -46.055 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -51.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -620.094155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.094155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.094155 (E_RNA) where: Base-Base interactions energy: -404.554 where: short stacking energy: -188.177 Base-Backbone interact. energy: -0.524 local terms energy: -215.015536 where: bonds (distance) C4'-P energy: -38.794 bonds (distance) P-C4' energy: -39.002 flat angles C4'-P-C4' energy: -50.496 flat angles P-C4'-P energy: -34.408 tors. eta vs tors. theta energy: -52.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -538.255044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.255044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.255044 (E_RNA) where: Base-Base interactions energy: -361.179 where: short stacking energy: -164.346 Base-Backbone interact. energy: 6.488 local terms energy: -183.563134 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -42.241 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -35.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -517.661747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.661747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.661747 (E_RNA) where: Base-Base interactions energy: -338.359 where: short stacking energy: -151.333 Base-Backbone interact. energy: -0.647 local terms energy: -178.655133 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -47.337 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -43.145 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: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -218.228040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.228040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.228040 (E_RNA) where: Base-Base interactions energy: -103.247 where: short stacking energy: -66.387 Base-Backbone interact. energy: -1.015 local terms energy: -113.966140 where: bonds (distance) C4'-P energy: -36.454 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: 9.257 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: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -209.428983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.428983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.428983 (E_RNA) where: Base-Base interactions energy: -83.438 where: short stacking energy: -73.800 Base-Backbone interact. energy: -0.486 local terms energy: -125.504888 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -41.197 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -5.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -799.371010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.371010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.371010 (E_RNA) where: Base-Base interactions energy: -545.420 where: short stacking energy: -227.876 Base-Backbone interact. energy: -0.080 local terms energy: -253.871367 where: bonds (distance) C4'-P energy: -50.212 bonds (distance) P-C4' energy: -49.715 flat angles C4'-P-C4' energy: -49.303 flat angles P-C4'-P energy: -37.175 tors. eta vs tors. theta energy: -67.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -740.009673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.009673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.009673 (E_RNA) where: Base-Base interactions energy: -504.156 where: short stacking energy: -224.084 Base-Backbone interact. energy: -1.020 local terms energy: -234.833644 where: bonds (distance) C4'-P energy: -44.438 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -49.834 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -66.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -726.050787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.050787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.050787 (E_RNA) where: Base-Base interactions energy: -501.839 where: short stacking energy: -207.003 Base-Backbone interact. energy: -0.541 local terms energy: -223.670308 where: bonds (distance) C4'-P energy: -45.044 bonds (distance) P-C4' energy: -43.792 flat angles C4'-P-C4' energy: -41.379 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -65.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -641.612999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.612999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.612999 (E_RNA) where: Base-Base interactions energy: -427.088 where: short stacking energy: -180.226 Base-Backbone interact. energy: -1.078 local terms energy: -213.446683 where: bonds (distance) C4'-P energy: -46.308 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -50.152 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -51.373 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: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -629.166918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.166918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.166918 (E_RNA) where: Base-Base interactions energy: -439.575 where: short stacking energy: -190.382 Base-Backbone interact. energy: -0.198 local terms energy: -189.393593 where: bonds (distance) C4'-P energy: -41.015 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -45.197 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -605.303597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.303597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.303597 (E_RNA) where: Base-Base interactions energy: -393.752 where: short stacking energy: -174.874 Base-Backbone interact. energy: -0.308 local terms energy: -211.243802 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -50.028 flat angles C4'-P-C4' energy: -46.100 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -44.716 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: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -561.675927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.675927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.675927 (E_RNA) where: Base-Base interactions energy: -375.982 where: short stacking energy: -157.011 Base-Backbone interact. energy: 1.711 local terms energy: -187.405063 where: bonds (distance) C4'-P energy: -34.946 bonds (distance) P-C4' energy: -46.986 flat angles C4'-P-C4' energy: -39.135 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -44.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -530.519464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.519464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.519464 (E_RNA) where: Base-Base interactions energy: -346.936 where: short stacking energy: -150.604 Base-Backbone interact. energy: 2.344 local terms energy: -185.927173 where: bonds (distance) C4'-P energy: -44.935 bonds (distance) P-C4' energy: -38.992 flat angles C4'-P-C4' energy: -38.486 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -34.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -220.274962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.274962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.274962 (E_RNA) where: Base-Base interactions energy: -85.238 where: short stacking energy: -73.744 Base-Backbone interact. energy: 0.465 local terms energy: -135.501781 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -35.437 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -22.862 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: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -203.422692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.422692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.422692 (E_RNA) where: Base-Base interactions energy: -65.953 where: short stacking energy: -59.954 Base-Backbone interact. energy: 0.451 local terms energy: -137.920896 where: bonds (distance) C4'-P energy: -32.224 bonds (distance) P-C4' energy: -37.260 flat angles C4'-P-C4' energy: -43.335 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: 0.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -808.083444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.083444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.083444 (E_RNA) where: Base-Base interactions energy: -551.949 where: short stacking energy: -244.060 Base-Backbone interact. energy: -0.119 local terms energy: -256.015567 where: bonds (distance) C4'-P energy: -48.065 bonds (distance) P-C4' energy: -48.718 flat angles C4'-P-C4' energy: -48.215 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -77.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -735.220446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.220446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.220446 (E_RNA) where: Base-Base interactions energy: -513.332 where: short stacking energy: -216.244 Base-Backbone interact. energy: -1.034 local terms energy: -220.855156 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -43.685 flat angles C4'-P-C4' energy: -46.094 flat angles P-C4'-P energy: -31.182 tors. eta vs tors. theta energy: -60.580 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: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -735.096400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.096400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.096400 (E_RNA) where: Base-Base interactions energy: -521.156 where: short stacking energy: -208.999 Base-Backbone interact. energy: -1.501 local terms energy: -212.438844 where: bonds (distance) C4'-P energy: -39.164 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -44.309 flat angles P-C4'-P energy: -35.527 tors. eta vs tors. theta energy: -60.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -665.391182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.391182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.391182 (E_RNA) where: Base-Base interactions energy: -445.363 where: short stacking energy: -194.890 Base-Backbone interact. energy: -1.213 local terms energy: -218.815004 where: bonds (distance) C4'-P energy: -44.133 bonds (distance) P-C4' energy: -41.436 flat angles C4'-P-C4' energy: -45.996 flat angles P-C4'-P energy: -30.876 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: 5, replica: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -616.437799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.437799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.437799 (E_RNA) where: Base-Base interactions energy: -419.044 where: short stacking energy: -198.766 Base-Backbone interact. energy: -0.033 local terms energy: -197.360721 where: bonds (distance) C4'-P energy: -32.468 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -46.926 flat angles P-C4'-P energy: -32.818 tors. eta vs tors. theta energy: -43.882 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: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -635.406476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.406476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.406476 (E_RNA) where: Base-Base interactions energy: -448.116 where: short stacking energy: -170.615 Base-Backbone interact. energy: -1.328 local terms energy: -185.962451 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -38.587 flat angles C4'-P-C4' energy: -45.691 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -39.792 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: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -569.487551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.487551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.487551 (E_RNA) where: Base-Base interactions energy: -379.154 where: short stacking energy: -175.024 Base-Backbone interact. energy: 0.015 local terms energy: -190.347860 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -46.962 flat angles C4'-P-C4' energy: -39.085 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -42.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -515.459654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.459654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.459654 (E_RNA) where: Base-Base interactions energy: -336.823 where: short stacking energy: -144.997 Base-Backbone interact. energy: -0.909 local terms energy: -177.728112 where: bonds (distance) C4'-P energy: -34.794 bonds (distance) P-C4' energy: -40.755 flat angles C4'-P-C4' energy: -43.222 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -39.377 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: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -232.574071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.574071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.574071 (E_RNA) where: Base-Base interactions energy: -105.086 where: short stacking energy: -69.385 Base-Backbone interact. energy: -0.911 local terms energy: -126.577033 where: bonds (distance) C4'-P energy: -38.923 bonds (distance) P-C4' energy: -38.186 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -6.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -235.250476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.250476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.250476 (E_RNA) where: Base-Base interactions energy: -84.621 where: short stacking energy: -46.750 Base-Backbone interact. energy: -1.787 local terms energy: -148.842308 where: bonds (distance) C4'-P energy: -40.810 bonds (distance) P-C4' energy: -43.989 flat angles C4'-P-C4' energy: -38.184 flat angles P-C4'-P energy: -23.570 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: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -811.906825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.906825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.906825 (E_RNA) where: Base-Base interactions energy: -547.938 where: short stacking energy: -245.065 Base-Backbone interact. energy: -1.169 local terms energy: -262.799657 where: bonds (distance) C4'-P energy: -46.591 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -51.910 flat angles P-C4'-P energy: -42.204 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: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -748.748706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.748706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.748706 (E_RNA) where: Base-Base interactions energy: -505.364 where: short stacking energy: -221.302 Base-Backbone interact. energy: -0.763 local terms energy: -242.621439 where: bonds (distance) C4'-P energy: -48.220 bonds (distance) P-C4' energy: -46.850 flat angles C4'-P-C4' energy: -47.078 flat angles P-C4'-P energy: -33.513 tors. eta vs tors. theta energy: -66.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -729.336107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.336107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.336107 (E_RNA) where: Base-Base interactions energy: -500.553 where: short stacking energy: -210.258 Base-Backbone interact. energy: 4.293 local terms energy: -233.075299 where: bonds (distance) C4'-P energy: -48.968 bonds (distance) P-C4' energy: -41.543 flat angles C4'-P-C4' energy: -48.422 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -63.462 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: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -648.591959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.591959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.591959 (E_RNA) where: Base-Base interactions energy: -439.605 where: short stacking energy: -184.178 Base-Backbone interact. energy: 3.348 local terms energy: -212.334664 where: bonds (distance) C4'-P energy: -49.078 bonds (distance) P-C4' energy: -43.461 flat angles C4'-P-C4' energy: -50.074 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -43.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -591.421882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.421882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.421882 (E_RNA) where: Base-Base interactions energy: -400.264 where: short stacking energy: -181.969 Base-Backbone interact. energy: 0.846 local terms energy: -192.003983 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -43.124 flat angles C4'-P-C4' energy: -41.863 flat angles P-C4'-P energy: -30.595 tors. eta vs tors. theta energy: -36.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -553.528543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.528543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.528543 (E_RNA) where: Base-Base interactions energy: -373.127 where: short stacking energy: -154.420 Base-Backbone interact. energy: 3.480 local terms energy: -183.880748 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -34.851 flat angles C4'-P-C4' energy: -44.498 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -37.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -595.183551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.183551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.183551 (E_RNA) where: Base-Base interactions energy: -404.265 where: short stacking energy: -160.500 Base-Backbone interact. energy: -1.317 local terms energy: -189.601524 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -45.745 flat angles C4'-P-C4' energy: -41.944 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -45.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -533.366125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.366125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.366125 (E_RNA) where: Base-Base interactions energy: -343.521 where: short stacking energy: -148.991 Base-Backbone interact. energy: -0.312 local terms energy: -189.533132 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -46.737 flat angles C4'-P-C4' energy: -44.103 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -34.402 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: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -222.656569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.656569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.656569 (E_RNA) where: Base-Base interactions energy: -83.197 where: short stacking energy: -73.184 Base-Backbone interact. energy: 0.409 local terms energy: -139.868073 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -6.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -196.144403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.144403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.144403 (E_RNA) where: Base-Base interactions energy: -64.532 where: short stacking energy: -60.728 Base-Backbone interact. energy: -0.955 local terms energy: -130.656894 where: bonds (distance) C4'-P energy: -35.078 bonds (distance) P-C4' energy: -44.765 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -0.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -805.584827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.584827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.584827 (E_RNA) where: Base-Base interactions energy: -550.356 where: short stacking energy: -265.333 Base-Backbone interact. energy: -0.706 local terms energy: -254.522489 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -50.863 flat angles C4'-P-C4' energy: -47.284 flat angles P-C4'-P energy: -31.844 tors. eta vs tors. theta energy: -85.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -749.304828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.304828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.304828 (E_RNA) where: Base-Base interactions energy: -521.011 where: short stacking energy: -216.601 Base-Backbone interact. energy: -0.106 local terms energy: -228.187783 where: bonds (distance) C4'-P energy: -42.132 bonds (distance) P-C4' energy: -43.345 flat angles C4'-P-C4' energy: -42.704 flat angles P-C4'-P energy: -35.040 tors. eta vs tors. theta energy: -64.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -722.137303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.137303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.137303 (E_RNA) where: Base-Base interactions energy: -478.040 where: short stacking energy: -196.375 Base-Backbone interact. energy: -0.774 local terms energy: -243.323007 where: bonds (distance) C4'-P energy: -48.818 bonds (distance) P-C4' energy: -41.754 flat angles C4'-P-C4' energy: -53.576 flat angles P-C4'-P energy: -37.051 tors. eta vs tors. theta energy: -62.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -652.629928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.629928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.629928 (E_RNA) where: Base-Base interactions energy: -443.865 where: short stacking energy: -200.384 Base-Backbone interact. energy: 0.061 local terms energy: -208.825839 where: bonds (distance) C4'-P energy: -33.891 bonds (distance) P-C4' energy: -39.635 flat angles C4'-P-C4' energy: -48.224 flat angles P-C4'-P energy: -34.131 tors. eta vs tors. theta energy: -52.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -656.558623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.558623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.558623 (E_RNA) where: Base-Base interactions energy: -446.283 where: short stacking energy: -199.760 Base-Backbone interact. energy: -0.807 local terms energy: -209.467757 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -41.807 flat angles C4'-P-C4' energy: -40.555 flat angles P-C4'-P energy: -34.952 tors. eta vs tors. theta energy: -53.055 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: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -558.958272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.958272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.958272 (E_RNA) where: Base-Base interactions energy: -352.151 where: short stacking energy: -166.566 Base-Backbone interact. energy: -0.809 local terms energy: -205.998435 where: bonds (distance) C4'-P energy: -46.649 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -48.609 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -41.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -572.408782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.408782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.408782 (E_RNA) where: Base-Base interactions energy: -355.311 where: short stacking energy: -154.351 Base-Backbone interact. energy: -0.635 local terms energy: -216.462540 where: bonds (distance) C4'-P energy: -39.702 bonds (distance) P-C4' energy: -45.531 flat angles C4'-P-C4' energy: -48.926 flat angles P-C4'-P energy: -35.477 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -549.851171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.851171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.851171 (E_RNA) where: Base-Base interactions energy: -377.549 where: short stacking energy: -144.862 Base-Backbone interact. energy: -0.984 local terms energy: -171.318645 where: bonds (distance) C4'-P energy: -41.445 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -38.726 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: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -256.503977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.503977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.503977 (E_RNA) where: Base-Base interactions energy: -110.702 where: short stacking energy: -69.980 Base-Backbone interact. energy: 0.223 local terms energy: -146.025654 where: bonds (distance) C4'-P energy: -34.157 bonds (distance) P-C4' energy: -47.661 flat angles C4'-P-C4' energy: -37.257 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: 2.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -210.665052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.665052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.665052 (E_RNA) where: Base-Base interactions energy: -76.722 where: short stacking energy: -64.615 Base-Backbone interact. energy: -2.047 local terms energy: -131.896797 where: bonds (distance) C4'-P energy: -36.470 bonds (distance) P-C4' energy: -34.560 flat angles C4'-P-C4' energy: -39.268 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -0.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -803.438203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.438203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.438203 (E_RNA) where: Base-Base interactions energy: -552.136 where: short stacking energy: -250.016 Base-Backbone interact. energy: -0.279 local terms energy: -251.022674 where: bonds (distance) C4'-P energy: -42.183 bonds (distance) P-C4' energy: -38.105 flat angles C4'-P-C4' energy: -55.268 flat angles P-C4'-P energy: -37.242 tors. eta vs tors. theta energy: -78.225 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: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -722.570731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.570731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.570731 (E_RNA) where: Base-Base interactions energy: -490.364 where: short stacking energy: -207.714 Base-Backbone interact. energy: -0.770 local terms energy: -231.436127 where: bonds (distance) C4'-P energy: -47.214 bonds (distance) P-C4' energy: -46.506 flat angles C4'-P-C4' energy: -45.451 flat angles P-C4'-P energy: -33.460 tors. eta vs tors. theta energy: -58.805 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: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -712.783478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.783478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.783478 (E_RNA) where: Base-Base interactions energy: -481.711 where: short stacking energy: -219.928 Base-Backbone interact. energy: -1.009 local terms energy: -230.063365 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -43.353 flat angles C4'-P-C4' energy: -51.032 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -67.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -675.190153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.190153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.190153 (E_RNA) where: Base-Base interactions energy: -449.118 where: short stacking energy: -199.325 Base-Backbone interact. energy: -0.670 local terms energy: -225.402417 where: bonds (distance) C4'-P energy: -47.633 bonds (distance) P-C4' energy: -39.858 flat angles C4'-P-C4' energy: -50.406 flat angles P-C4'-P energy: -31.636 tors. eta vs tors. theta energy: -55.869 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: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -653.731300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.731300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.731300 (E_RNA) where: Base-Base interactions energy: -435.847 where: short stacking energy: -191.314 Base-Backbone interact. energy: -0.442 local terms energy: -217.442173 where: bonds (distance) C4'-P energy: -46.372 bonds (distance) P-C4' energy: -42.814 flat angles C4'-P-C4' energy: -46.565 flat angles P-C4'-P energy: -31.421 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -568.174684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.174684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.174684 (E_RNA) where: Base-Base interactions energy: -373.006 where: short stacking energy: -160.680 Base-Backbone interact. energy: 1.338 local terms energy: -196.506417 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -39.594 flat angles C4'-P-C4' energy: -49.828 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -41.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -488.578279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.578279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.578279 (E_RNA) where: Base-Base interactions energy: -318.107 where: short stacking energy: -139.627 Base-Backbone interact. energy: -0.839 local terms energy: -169.632748 where: bonds (distance) C4'-P energy: -41.566 bonds (distance) P-C4' energy: -35.534 flat angles C4'-P-C4' energy: -45.868 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -25.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -520.576033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.576033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.576033 (E_RNA) where: Base-Base interactions energy: -364.597 where: short stacking energy: -141.850 Base-Backbone interact. energy: -1.049 local terms energy: -154.930572 where: bonds (distance) C4'-P energy: -32.576 bonds (distance) P-C4' energy: -40.044 flat angles C4'-P-C4' energy: -39.513 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -27.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -276.036750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.036750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.036750 (E_RNA) where: Base-Base interactions energy: -136.063 where: short stacking energy: -83.265 Base-Backbone interact. energy: 2.293 local terms energy: -142.267636 where: bonds (distance) C4'-P energy: -38.685 bonds (distance) P-C4' energy: -45.158 flat angles C4'-P-C4' energy: -37.333 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: 2.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -208.020381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.020381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.020381 (E_RNA) where: Base-Base interactions energy: -75.717 where: short stacking energy: -59.721 Base-Backbone interact. energy: -0.981 local terms energy: -131.321622 where: bonds (distance) C4'-P energy: -43.917 bonds (distance) P-C4' energy: -40.392 flat angles C4'-P-C4' energy: -40.463 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: 4.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -786.600354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.600354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.600354 (E_RNA) where: Base-Base interactions energy: -536.810 where: short stacking energy: -241.334 Base-Backbone interact. energy: -0.500 local terms energy: -249.290655 where: bonds (distance) C4'-P energy: -46.071 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -42.863 flat angles P-C4'-P energy: -39.152 tors. eta vs tors. theta energy: -78.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -732.233428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.233428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.233428 (E_RNA) where: Base-Base interactions energy: -489.706 where: short stacking energy: -225.314 Base-Backbone interact. energy: -1.527 local terms energy: -241.000440 where: bonds (distance) C4'-P energy: -46.469 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -47.259 flat angles P-C4'-P energy: -37.168 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: 3, replica: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -729.515488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.515488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.515488 (E_RNA) where: Base-Base interactions energy: -504.739 where: short stacking energy: -230.812 Base-Backbone interact. energy: -0.254 local terms energy: -224.522215 where: bonds (distance) C4'-P energy: -40.279 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -48.381 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -69.850 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: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -676.472060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.472060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.472060 (E_RNA) where: Base-Base interactions energy: -459.836 where: short stacking energy: -200.653 Base-Backbone interact. energy: 0.244 local terms energy: -216.880510 where: bonds (distance) C4'-P energy: -35.424 bonds (distance) P-C4' energy: -46.876 flat angles C4'-P-C4' energy: -44.966 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -61.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -586.922938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.922938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.922938 (E_RNA) where: Base-Base interactions energy: -383.082 where: short stacking energy: -179.453 Base-Backbone interact. energy: -0.551 local terms energy: -203.290206 where: bonds (distance) C4'-P energy: -48.468 bonds (distance) P-C4' energy: -38.079 flat angles C4'-P-C4' energy: -41.955 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -42.814 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: 212 Temperature: 1.150000 Total energy: -608.865929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.865929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.865929 (E_RNA) where: Base-Base interactions energy: -396.038 where: short stacking energy: -165.335 Base-Backbone interact. energy: -0.962 local terms energy: -211.866669 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -48.338 flat angles P-C4'-P energy: -33.798 tors. eta vs tors. theta energy: -46.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -606.419526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.419526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.419526 (E_RNA) where: Base-Base interactions energy: -421.970 where: short stacking energy: -167.800 Base-Backbone interact. energy: -0.246 local terms energy: -184.202659 where: bonds (distance) C4'-P energy: -33.827 bonds (distance) P-C4' energy: -38.147 flat angles C4'-P-C4' energy: -36.500 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -40.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -460.318474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.318474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.318474 (E_RNA) where: Base-Base interactions energy: -289.652 where: short stacking energy: -119.139 Base-Backbone interact. energy: -0.486 local terms energy: -170.180659 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -46.109 flat angles C4'-P-C4' energy: -41.353 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -23.504 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: 9, replica: 2 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -256.356691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.356691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.356691 (E_RNA) where: Base-Base interactions energy: -136.166 where: short stacking energy: -95.005 Base-Backbone interact. energy: -0.520 local terms energy: -119.669933 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -37.144 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -8.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -246.932034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.932034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.932034 (E_RNA) where: Base-Base interactions energy: -127.142 where: short stacking energy: -78.717 Base-Backbone interact. energy: 0.828 local terms energy: -120.618169 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -36.920 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -3.554 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: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -796.506714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.506714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.506714 (E_RNA) where: Base-Base interactions energy: -543.344 where: short stacking energy: -239.099 Base-Backbone interact. energy: -0.119 local terms energy: -253.044148 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -46.984 flat angles C4'-P-C4' energy: -47.664 flat angles P-C4'-P energy: -34.277 tors. eta vs tors. theta energy: -80.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -737.923792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.923792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.923792 (E_RNA) where: Base-Base interactions energy: -509.041 where: short stacking energy: -218.875 Base-Backbone interact. energy: 1.533 local terms energy: -230.415302 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -45.020 flat angles C4'-P-C4' energy: -47.202 flat angles P-C4'-P energy: -34.464 tors. eta vs tors. theta energy: -65.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -684.056025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.056025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.056025 (E_RNA) where: Base-Base interactions energy: -463.219 where: short stacking energy: -208.936 Base-Backbone interact. energy: -1.945 local terms energy: -218.892434 where: bonds (distance) C4'-P energy: -45.904 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -47.321 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -50.180 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: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -661.757201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.757201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.757201 (E_RNA) where: Base-Base interactions energy: -448.939 where: short stacking energy: -204.669 Base-Backbone interact. energy: -0.352 local terms energy: -212.466594 where: bonds (distance) C4'-P energy: -37.920 bonds (distance) P-C4' energy: -41.029 flat angles C4'-P-C4' energy: -49.111 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -55.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -617.506585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.506585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.506585 (E_RNA) where: Base-Base interactions energy: -429.267 where: short stacking energy: -189.312 Base-Backbone interact. energy: 0.081 local terms energy: -188.320686 where: bonds (distance) C4'-P energy: -37.740 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -603.547341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.547341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.547341 (E_RNA) where: Base-Base interactions energy: -416.170 where: short stacking energy: -170.114 Base-Backbone interact. energy: -0.181 local terms energy: -187.196492 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -46.504 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -33.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -580.022424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.022424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.022424 (E_RNA) where: Base-Base interactions energy: -384.629 where: short stacking energy: -173.474 Base-Backbone interact. energy: -0.717 local terms energy: -194.676174 where: bonds (distance) C4'-P energy: -34.086 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -42.960 flat angles P-C4'-P energy: -33.415 tors. eta vs tors. theta energy: -40.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -453.827717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.827717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.827717 (E_RNA) where: Base-Base interactions energy: -272.618 where: short stacking energy: -127.411 Base-Backbone interact. energy: -0.875 local terms energy: -180.334812 where: bonds (distance) C4'-P energy: -41.279 bonds (distance) P-C4' energy: -46.130 flat angles C4'-P-C4' energy: -45.100 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -26.323 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: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -223.471968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.471968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.471968 (E_RNA) where: Base-Base interactions energy: -100.223 where: short stacking energy: -84.527 Base-Backbone interact. energy: 2.106 local terms energy: -125.354292 where: bonds (distance) C4'-P energy: -34.241 bonds (distance) P-C4' energy: -41.487 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -4.527 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: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -194.035597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.035597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.035597 (E_RNA) where: Base-Base interactions energy: -66.931 where: short stacking energy: -55.305 Base-Backbone interact. energy: -0.847 local terms energy: -126.257522 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -43.497 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -0.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -797.718621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.718621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.718621 (E_RNA) where: Base-Base interactions energy: -548.160 where: short stacking energy: -247.010 Base-Backbone interact. energy: -0.447 local terms energy: -249.111788 where: bonds (distance) C4'-P energy: -45.714 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -46.908 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -79.929 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: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -738.583972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.583972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.583972 (E_RNA) where: Base-Base interactions energy: -504.025 where: short stacking energy: -232.664 Base-Backbone interact. energy: 1.476 local terms energy: -236.035161 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -38.956 flat angles C4'-P-C4' energy: -49.891 flat angles P-C4'-P energy: -36.852 tors. eta vs tors. theta energy: -66.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -677.287046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.287046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.287046 (E_RNA) where: Base-Base interactions energy: -451.445 where: short stacking energy: -207.133 Base-Backbone interact. energy: -1.051 local terms energy: -224.790673 where: bonds (distance) C4'-P energy: -43.670 bonds (distance) P-C4' energy: -37.469 flat angles C4'-P-C4' energy: -54.301 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -60.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -644.793838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.793838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.793838 (E_RNA) where: Base-Base interactions energy: -436.405 where: short stacking energy: -185.233 Base-Backbone interact. energy: -0.235 local terms energy: -208.154291 where: bonds (distance) C4'-P energy: -46.784 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -48.182 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -43.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -627.165786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.165786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.165786 (E_RNA) where: Base-Base interactions energy: -430.036 where: short stacking energy: -185.098 Base-Backbone interact. energy: -0.116 local terms energy: -197.013965 where: bonds (distance) C4'-P energy: -45.216 bonds (distance) P-C4' energy: -35.265 flat angles C4'-P-C4' energy: -43.949 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -44.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -578.999021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.999021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.999021 (E_RNA) where: Base-Base interactions energy: -381.433 where: short stacking energy: -181.159 Base-Backbone interact. energy: -0.081 local terms energy: -197.485025 where: bonds (distance) C4'-P energy: -36.758 bonds (distance) P-C4' energy: -45.288 flat angles C4'-P-C4' energy: -45.259 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -49.230 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: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -550.697814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.697814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.697814 (E_RNA) where: Base-Base interactions energy: -352.057 where: short stacking energy: -134.440 Base-Backbone interact. energy: -0.751 local terms energy: -197.889839 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -42.232 flat angles C4'-P-C4' energy: -40.869 flat angles P-C4'-P energy: -32.066 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -419.472300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.472300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.472300 (E_RNA) where: Base-Base interactions energy: -269.846 where: short stacking energy: -122.610 Base-Backbone interact. energy: -1.035 local terms energy: -148.591310 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -35.103 flat angles C4'-P-C4' energy: -37.493 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -20.527 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: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -214.032809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.032809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.032809 (E_RNA) where: Base-Base interactions energy: -88.253 where: short stacking energy: -80.010 Base-Backbone interact. energy: -1.455 local terms energy: -124.324348 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -39.857 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -2.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -202.745765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.745765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.745765 (E_RNA) where: Base-Base interactions energy: -71.923 where: short stacking energy: -69.516 Base-Backbone interact. energy: -0.892 local terms energy: -129.931119 where: bonds (distance) C4'-P energy: -46.491 bonds (distance) P-C4' energy: -37.231 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: 2.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -805.479674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.479674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.479674 (E_RNA) where: Base-Base interactions energy: -547.831 where: short stacking energy: -256.037 Base-Backbone interact. energy: -0.122 local terms energy: -257.526714 where: bonds (distance) C4'-P energy: -45.925 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -57.050 flat angles P-C4'-P energy: -35.269 tors. eta vs tors. theta energy: -78.545 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: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -743.068026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.068026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.068026 (E_RNA) where: Base-Base interactions energy: -511.128 where: short stacking energy: -220.190 Base-Backbone interact. energy: 0.195 local terms energy: -232.134671 where: bonds (distance) C4'-P energy: -47.593 bonds (distance) P-C4' energy: -44.153 flat angles C4'-P-C4' energy: -45.047 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -66.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -737.456153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.456153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.456153 (E_RNA) where: Base-Base interactions energy: -520.885 where: short stacking energy: -209.091 Base-Backbone interact. energy: -1.228 local terms energy: -215.343278 where: bonds (distance) C4'-P energy: -41.848 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -44.870 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -60.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -647.925472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.925472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.925472 (E_RNA) where: Base-Base interactions energy: -446.092 where: short stacking energy: -189.511 Base-Backbone interact. energy: -0.575 local terms energy: -201.258752 where: bonds (distance) C4'-P energy: -39.316 bonds (distance) P-C4' energy: -51.132 flat angles C4'-P-C4' energy: -45.311 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -45.198 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: 5, replica: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -623.439111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.439111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.439111 (E_RNA) where: Base-Base interactions energy: -413.838 where: short stacking energy: -172.920 Base-Backbone interact. energy: -1.642 local terms energy: -207.958726 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -44.085 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -50.854 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: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -562.930305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.930305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.930305 (E_RNA) where: Base-Base interactions energy: -368.226 where: short stacking energy: -156.664 Base-Backbone interact. energy: -1.182 local terms energy: -193.522920 where: bonds (distance) C4'-P energy: -35.258 bonds (distance) P-C4' energy: -39.376 flat angles C4'-P-C4' energy: -49.072 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -39.902 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: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -558.345398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.345398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.345398 (E_RNA) where: Base-Base interactions energy: -373.522 where: short stacking energy: -161.758 Base-Backbone interact. energy: -0.493 local terms energy: -184.329826 where: bonds (distance) C4'-P energy: -35.270 bonds (distance) P-C4' energy: -50.177 flat angles C4'-P-C4' energy: -42.605 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -33.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -435.966507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.966507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.966507 (E_RNA) where: Base-Base interactions energy: -269.931 where: short stacking energy: -107.659 Base-Backbone interact. energy: 1.457 local terms energy: -167.492585 where: bonds (distance) C4'-P energy: -35.432 bonds (distance) P-C4' energy: -39.881 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -23.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -213.646724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.646724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.646724 (E_RNA) where: Base-Base interactions energy: -78.397 where: short stacking energy: -70.544 Base-Backbone interact. energy: 2.253 local terms energy: -137.502862 where: bonds (distance) C4'-P energy: -41.263 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -44.523 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: 5.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -205.767436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.767436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.767436 (E_RNA) where: Base-Base interactions energy: -91.737 where: short stacking energy: -67.572 Base-Backbone interact. energy: -0.677 local terms energy: -113.353173 where: bonds (distance) C4'-P energy: -38.525 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: 8.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -813.984245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.984245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.984245 (E_RNA) where: Base-Base interactions energy: -546.158 where: short stacking energy: -246.649 Base-Backbone interact. energy: -0.620 local terms energy: -267.205814 where: bonds (distance) C4'-P energy: -47.702 bonds (distance) P-C4' energy: -50.045 flat angles C4'-P-C4' energy: -52.405 flat angles P-C4'-P energy: -38.468 tors. eta vs tors. theta energy: -78.585 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: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -729.574796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.574796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.574796 (E_RNA) where: Base-Base interactions energy: -494.325 where: short stacking energy: -223.082 Base-Backbone interact. energy: -0.231 local terms energy: -235.019025 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -46.700 flat angles C4'-P-C4' energy: -45.096 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -69.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -724.039372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.039372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.039372 (E_RNA) where: Base-Base interactions energy: -497.657 where: short stacking energy: -211.197 Base-Backbone interact. energy: -0.608 local terms energy: -225.774588 where: bonds (distance) C4'-P energy: -42.251 bonds (distance) P-C4' energy: -41.084 flat angles C4'-P-C4' energy: -48.169 flat angles P-C4'-P energy: -34.037 tors. eta vs tors. theta energy: -60.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -658.972893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.972893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.972893 (E_RNA) where: Base-Base interactions energy: -459.831 where: short stacking energy: -203.508 Base-Backbone interact. energy: -1.495 local terms energy: -197.646772 where: bonds (distance) C4'-P energy: -40.891 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -46.352 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -43.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -634.634873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.634873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.634873 (E_RNA) where: Base-Base interactions energy: -415.631 where: short stacking energy: -188.411 Base-Backbone interact. energy: 0.312 local terms energy: -219.316016 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -49.506 flat angles C4'-P-C4' energy: -45.404 flat angles P-C4'-P energy: -36.344 tors. eta vs tors. theta energy: -44.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -580.971676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.971676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.971676 (E_RNA) where: Base-Base interactions energy: -388.352 where: short stacking energy: -168.424 Base-Backbone interact. energy: 2.489 local terms energy: -195.108969 where: bonds (distance) C4'-P energy: -41.910 bonds (distance) P-C4' energy: -41.881 flat angles C4'-P-C4' energy: -43.202 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -542.638338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.638338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.638338 (E_RNA) where: Base-Base interactions energy: -346.769 where: short stacking energy: -158.081 Base-Backbone interact. energy: 1.234 local terms energy: -197.103092 where: bonds (distance) C4'-P energy: -47.120 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -45.827 flat angles P-C4'-P energy: -30.070 tors. eta vs tors. theta energy: -38.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -493.731689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.731689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.731689 (E_RNA) where: Base-Base interactions energy: -342.605 where: short stacking energy: -141.075 Base-Backbone interact. energy: -0.461 local terms energy: -150.665493 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -37.113 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -22.430 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: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -239.765945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.765945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.765945 (E_RNA) where: Base-Base interactions energy: -93.010 where: short stacking energy: -65.444 Base-Backbone interact. energy: -1.328 local terms energy: -145.428620 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -49.029 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -6.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -195.773053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.773053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.773053 (E_RNA) where: Base-Base interactions energy: -70.516 where: short stacking energy: -66.811 Base-Backbone interact. energy: -0.900 local terms energy: -124.357308 where: bonds (distance) C4'-P energy: -36.400 bonds (distance) P-C4' energy: -41.437 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: 7.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -815.221601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.221601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.221601 (E_RNA) where: Base-Base interactions energy: -563.575 where: short stacking energy: -250.834 Base-Backbone interact. energy: -1.636 local terms energy: -250.010246 where: bonds (distance) C4'-P energy: -41.829 bonds (distance) P-C4' energy: -48.130 flat angles C4'-P-C4' energy: -49.701 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -82.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -728.178187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.178187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.178187 (E_RNA) where: Base-Base interactions energy: -479.409 where: short stacking energy: -217.987 Base-Backbone interact. energy: -0.712 local terms energy: -248.056781 where: bonds (distance) C4'-P energy: -53.676 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -49.694 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -65.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -717.669045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.669045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.669045 (E_RNA) where: Base-Base interactions energy: -476.799 where: short stacking energy: -200.615 Base-Backbone interact. energy: -1.443 local terms energy: -239.427354 where: bonds (distance) C4'-P energy: -50.220 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -55.824 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -59.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -650.812305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.812305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.812305 (E_RNA) where: Base-Base interactions energy: -436.558 where: short stacking energy: -188.519 Base-Backbone interact. energy: -0.028 local terms energy: -214.226447 where: bonds (distance) C4'-P energy: -34.692 bonds (distance) P-C4' energy: -50.274 flat angles C4'-P-C4' energy: -49.237 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -634.120590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.120590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.120590 (E_RNA) where: Base-Base interactions energy: -428.459 where: short stacking energy: -174.505 Base-Backbone interact. energy: -3.300 local terms energy: -202.361563 where: bonds (distance) C4'-P energy: -45.617 bonds (distance) P-C4' energy: -42.406 flat angles C4'-P-C4' energy: -41.181 flat angles P-C4'-P energy: -33.454 tors. eta vs tors. theta energy: -39.703 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: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -576.134026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.134026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.134026 (E_RNA) where: Base-Base interactions energy: -389.361 where: short stacking energy: -168.116 Base-Backbone interact. energy: -1.671 local terms energy: -185.101930 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -48.546 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -33.541 tors. eta vs tors. theta energy: -34.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -549.440076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.440076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.440076 (E_RNA) where: Base-Base interactions energy: -358.727 where: short stacking energy: -158.514 Base-Backbone interact. energy: 0.352 local terms energy: -191.064768 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -31.496 tors. eta vs tors. theta energy: -31.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -504.761906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.761906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.761906 (E_RNA) where: Base-Base interactions energy: -354.954 where: short stacking energy: -140.147 Base-Backbone interact. energy: -0.867 local terms energy: -148.940859 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -40.033 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -24.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -229.610336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.610336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.610336 (E_RNA) where: Base-Base interactions energy: -93.848 where: short stacking energy: -67.100 Base-Backbone interact. energy: -0.397 local terms energy: -135.364648 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -36.982 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: 1.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -205.482509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.482509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.482509 (E_RNA) where: Base-Base interactions energy: -81.823 where: short stacking energy: -55.461 Base-Backbone interact. energy: -0.682 local terms energy: -122.978137 where: bonds (distance) C4'-P energy: -32.529 bonds (distance) P-C4' energy: -34.398 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: 3.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -814.985370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.985370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.985370 (E_RNA) where: Base-Base interactions energy: -554.014 where: short stacking energy: -253.303 Base-Backbone interact. energy: -0.081 local terms energy: -260.890496 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -48.108 flat angles C4'-P-C4' energy: -54.427 flat angles P-C4'-P energy: -34.409 tors. eta vs tors. theta energy: -79.836 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: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -737.999841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.999841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.999841 (E_RNA) where: Base-Base interactions energy: -507.040 where: short stacking energy: -238.031 Base-Backbone interact. energy: -0.979 local terms energy: -229.980471 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -40.601 flat angles C4'-P-C4' energy: -48.788 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -68.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -711.750254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.750254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.750254 (E_RNA) where: Base-Base interactions energy: -493.868 where: short stacking energy: -215.013 Base-Backbone interact. energy: -1.198 local terms energy: -216.684405 where: bonds (distance) C4'-P energy: -44.681 bonds (distance) P-C4' energy: -41.564 flat angles C4'-P-C4' energy: -45.989 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -58.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -645.429583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.429583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.429583 (E_RNA) where: Base-Base interactions energy: -427.807 where: short stacking energy: -185.968 Base-Backbone interact. energy: 0.992 local terms energy: -218.614771 where: bonds (distance) C4'-P energy: -41.385 bonds (distance) P-C4' energy: -46.128 flat angles C4'-P-C4' energy: -39.618 flat angles P-C4'-P energy: -39.662 tors. eta vs tors. theta energy: -51.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -658.214451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.214451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.214451 (E_RNA) where: Base-Base interactions energy: -459.902 where: short stacking energy: -189.449 Base-Backbone interact. energy: -0.930 local terms energy: -197.383260 where: bonds (distance) C4'-P energy: -41.848 bonds (distance) P-C4' energy: -40.964 flat angles C4'-P-C4' energy: -40.427 flat angles P-C4'-P energy: -31.223 tors. eta vs tors. theta energy: -42.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -572.927822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.927822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.927822 (E_RNA) where: Base-Base interactions energy: -376.197 where: short stacking energy: -167.302 Base-Backbone interact. energy: 0.424 local terms energy: -197.154929 where: bonds (distance) C4'-P energy: -36.156 bonds (distance) P-C4' energy: -41.471 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -35.020 tors. eta vs tors. theta energy: -43.017 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: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -573.404638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.404638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.404638 (E_RNA) where: Base-Base interactions energy: -375.705 where: short stacking energy: -166.709 Base-Backbone interact. energy: 0.821 local terms energy: -198.520822 where: bonds (distance) C4'-P energy: -46.774 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -40.972 flat angles P-C4'-P energy: -32.445 tors. eta vs tors. theta energy: -35.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -458.772878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.772878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.772878 (E_RNA) where: Base-Base interactions energy: -312.877 where: short stacking energy: -123.196 Base-Backbone interact. energy: -2.269 local terms energy: -143.626677 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -37.992 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -15.715 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: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -235.472932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.472932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.472932 (E_RNA) where: Base-Base interactions energy: -114.582 where: short stacking energy: -76.104 Base-Backbone interact. energy: -0.518 local terms energy: -120.372292 where: bonds (distance) C4'-P energy: -36.297 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -22.660 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: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -204.145859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.145859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.145859 (E_RNA) where: Base-Base interactions energy: -81.762 where: short stacking energy: -67.878 Base-Backbone interact. energy: 0.532 local terms energy: -122.915115 where: bonds (distance) C4'-P energy: -34.089 bonds (distance) P-C4' energy: -35.091 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -0.987 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: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -815.374991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.374991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.374991 (E_RNA) where: Base-Base interactions energy: -556.565 where: short stacking energy: -251.321 Base-Backbone interact. energy: -0.018 local terms energy: -258.791513 where: bonds (distance) C4'-P energy: -46.054 bonds (distance) P-C4' energy: -51.404 flat angles C4'-P-C4' energy: -47.129 flat angles P-C4'-P energy: -35.067 tors. eta vs tors. theta energy: -79.138 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: 2, replica: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -734.532775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.532775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.532775 (E_RNA) where: Base-Base interactions energy: -495.857 where: short stacking energy: -231.170 Base-Backbone interact. energy: -1.421 local terms energy: -237.255134 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -52.212 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -68.633 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: 3, replica: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -725.289083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.289083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.289083 (E_RNA) where: Base-Base interactions energy: -509.686 where: short stacking energy: -223.501 Base-Backbone interact. energy: -0.858 local terms energy: -214.745029 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -43.214 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -59.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -677.229094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.229094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.229094 (E_RNA) where: Base-Base interactions energy: -468.126 where: short stacking energy: -208.393 Base-Backbone interact. energy: -1.756 local terms energy: -207.347333 where: bonds (distance) C4'-P energy: -42.465 bonds (distance) P-C4' energy: -46.852 flat angles C4'-P-C4' energy: -45.786 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -43.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -650.825193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.825193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.825193 (E_RNA) where: Base-Base interactions energy: -437.445 where: short stacking energy: -182.833 Base-Backbone interact. energy: -1.186 local terms energy: -212.194562 where: bonds (distance) C4'-P energy: -43.439 bonds (distance) P-C4' energy: -47.823 flat angles C4'-P-C4' energy: -44.566 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -48.098 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: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -552.678307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.678307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.678307 (E_RNA) where: Base-Base interactions energy: -355.635 where: short stacking energy: -156.236 Base-Backbone interact. energy: 1.313 local terms energy: -198.356576 where: bonds (distance) C4'-P energy: -43.130 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -42.065 flat angles P-C4'-P energy: -29.928 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: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -521.076420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.076420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.076420 (E_RNA) where: Base-Base interactions energy: -344.375 where: short stacking energy: -140.856 Base-Backbone interact. energy: -0.743 local terms energy: -175.958221 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -45.921 flat angles P-C4'-P energy: -28.350 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: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -500.596352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.596352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.596352 (E_RNA) where: Base-Base interactions energy: -334.163 where: short stacking energy: -148.977 Base-Backbone interact. energy: -0.158 local terms energy: -166.274741 where: bonds (distance) C4'-P energy: -34.519 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -37.596 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -39.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -277.966073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.966073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.966073 (E_RNA) where: Base-Base interactions energy: -127.044 where: short stacking energy: -80.567 Base-Backbone interact. energy: 0.083 local terms energy: -151.004931 where: bonds (distance) C4'-P energy: -40.338 bonds (distance) P-C4' energy: -44.449 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -10.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -223.964376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.964376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.964376 (E_RNA) where: Base-Base interactions energy: -92.022 where: short stacking energy: -64.789 Base-Backbone interact. energy: 1.288 local terms energy: -133.230564 where: bonds (distance) C4'-P energy: -41.580 bonds (distance) P-C4' energy: -39.813 flat angles C4'-P-C4' energy: -38.012 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: 4.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -811.389254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.389254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.389254 (E_RNA) where: Base-Base interactions energy: -553.343 where: short stacking energy: -249.646 Base-Backbone interact. energy: -0.044 local terms energy: -258.002351 where: bonds (distance) C4'-P energy: -47.703 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -45.412 flat angles P-C4'-P energy: -35.310 tors. eta vs tors. theta energy: -83.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -742.237362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.237362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.237362 (E_RNA) where: Base-Base interactions energy: -493.942 where: short stacking energy: -237.020 Base-Backbone interact. energy: -1.004 local terms energy: -247.290984 where: bonds (distance) C4'-P energy: -41.976 bonds (distance) P-C4' energy: -46.981 flat angles C4'-P-C4' energy: -52.177 flat angles P-C4'-P energy: -38.480 tors. eta vs tors. theta energy: -67.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -749.005923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.005923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.005923 (E_RNA) where: Base-Base interactions energy: -510.905 where: short stacking energy: -222.982 Base-Backbone interact. energy: -0.609 local terms energy: -237.491496 where: bonds (distance) C4'-P energy: -42.351 bonds (distance) P-C4' energy: -53.100 flat angles C4'-P-C4' energy: -48.813 flat angles P-C4'-P energy: -31.277 tors. eta vs tors. theta energy: -61.951 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: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -651.427444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.427444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.427444 (E_RNA) where: Base-Base interactions energy: -440.317 where: short stacking energy: -181.681 Base-Backbone interact. energy: -1.070 local terms energy: -210.040704 where: bonds (distance) C4'-P energy: -40.029 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -51.328 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -42.726 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: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -642.778980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.778980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.778980 (E_RNA) where: Base-Base interactions energy: -437.384 where: short stacking energy: -206.211 Base-Backbone interact. energy: -0.609 local terms energy: -204.785873 where: bonds (distance) C4'-P energy: -40.500 bonds (distance) P-C4' energy: -41.405 flat angles C4'-P-C4' energy: -47.407 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -573.049160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.049160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.049160 (E_RNA) where: Base-Base interactions energy: -379.988 where: short stacking energy: -149.501 Base-Backbone interact. energy: -0.908 local terms energy: -192.152949 where: bonds (distance) C4'-P energy: -42.279 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -44.388 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -35.015 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: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -488.990555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.990555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.990555 (E_RNA) where: Base-Base interactions energy: -316.178 where: short stacking energy: -128.994 Base-Backbone interact. energy: -0.939 local terms energy: -171.873349 where: bonds (distance) C4'-P energy: -34.774 bonds (distance) P-C4' energy: -36.527 flat angles C4'-P-C4' energy: -41.252 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -29.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -499.266789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.266789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.266789 (E_RNA) where: Base-Base interactions energy: -321.637 where: short stacking energy: -142.663 Base-Backbone interact. energy: -1.408 local terms energy: -176.221410 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -24.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -219.768894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.768894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.768894 (E_RNA) where: Base-Base interactions energy: -93.571 where: short stacking energy: -78.570 Base-Backbone interact. energy: 0.178 local terms energy: -126.375688 where: bonds (distance) C4'-P energy: -39.956 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: 1.534 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: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -266.285726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.285726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.285726 (E_RNA) where: Base-Base interactions energy: -138.199 where: short stacking energy: -82.225 Base-Backbone interact. energy: 0.792 local terms energy: -128.878783 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -35.294 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -7.586 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: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -814.314378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.314378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.314378 (E_RNA) where: Base-Base interactions energy: -548.498 where: short stacking energy: -249.192 Base-Backbone interact. energy: -0.256 local terms energy: -265.560375 where: bonds (distance) C4'-P energy: -47.932 bonds (distance) P-C4' energy: -47.600 flat angles C4'-P-C4' energy: -51.349 flat angles P-C4'-P energy: -38.262 tors. eta vs tors. theta energy: -80.416 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: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -737.579997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.579997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.579997 (E_RNA) where: Base-Base interactions energy: -516.233 where: short stacking energy: -230.790 Base-Backbone interact. energy: -1.225 local terms energy: -220.121989 where: bonds (distance) C4'-P energy: -38.646 bonds (distance) P-C4' energy: -48.918 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -33.571 tors. eta vs tors. theta energy: -64.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -717.303999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.303999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.303999 (E_RNA) where: Base-Base interactions energy: -495.616 where: short stacking energy: -220.373 Base-Backbone interact. energy: -1.364 local terms energy: -220.324531 where: bonds (distance) C4'-P energy: -33.104 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -52.099 flat angles P-C4'-P energy: -31.853 tors. eta vs tors. theta energy: -69.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -689.260807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.260807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.260807 (E_RNA) where: Base-Base interactions energy: -466.663 where: short stacking energy: -211.728 Base-Backbone interact. energy: 0.550 local terms energy: -223.148057 where: bonds (distance) C4'-P energy: -38.158 bonds (distance) P-C4' energy: -48.637 flat angles C4'-P-C4' energy: -46.559 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -56.631 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: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -621.473240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.473240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.473240 (E_RNA) where: Base-Base interactions energy: -425.973 where: short stacking energy: -174.531 Base-Backbone interact. energy: 0.093 local terms energy: -195.593210 where: bonds (distance) C4'-P energy: -36.614 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -49.808 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -41.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -603.423872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.423872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.423872 (E_RNA) where: Base-Base interactions energy: -403.716 where: short stacking energy: -170.425 Base-Backbone interact. energy: 2.542 local terms energy: -202.250066 where: bonds (distance) C4'-P energy: -43.588 bonds (distance) P-C4' energy: -47.179 flat angles C4'-P-C4' energy: -42.505 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -46.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -496.773387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.773387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.773387 (E_RNA) where: Base-Base interactions energy: -329.230 where: short stacking energy: -140.458 Base-Backbone interact. energy: -1.169 local terms energy: -166.374676 where: bonds (distance) C4'-P energy: -36.443 bonds (distance) P-C4' energy: -37.219 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -24.523 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: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -502.074349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.074349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.074349 (E_RNA) where: Base-Base interactions energy: -322.668 where: short stacking energy: -164.004 Base-Backbone interact. energy: -0.299 local terms energy: -179.107641 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -37.954 flat angles C4'-P-C4' energy: -39.602 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -34.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -273.511208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.511208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.511208 (E_RNA) where: Base-Base interactions energy: -144.093 where: short stacking energy: -58.291 Base-Backbone interact. energy: -0.212 local terms energy: -129.206087 where: bonds (distance) C4'-P energy: -40.777 bonds (distance) P-C4' energy: -33.830 flat angles C4'-P-C4' energy: -38.780 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: 1.166 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: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -263.657658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.657658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.657658 (E_RNA) where: Base-Base interactions energy: -124.800 where: short stacking energy: -74.715 Base-Backbone interact. energy: 0.872 local terms energy: -139.729303 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -41.449 flat angles C4'-P-C4' energy: -40.180 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -12.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -811.754802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.754802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.754802 (E_RNA) where: Base-Base interactions energy: -557.303 where: short stacking energy: -239.327 Base-Backbone interact. energy: -0.623 local terms energy: -253.828428 where: bonds (distance) C4'-P energy: -39.530 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -50.355 flat angles P-C4'-P energy: -39.386 tors. eta vs tors. theta energy: -82.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -765.038137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.038137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.038137 (E_RNA) where: Base-Base interactions energy: -514.491 where: short stacking energy: -232.764 Base-Backbone interact. energy: -0.284 local terms energy: -250.263278 where: bonds (distance) C4'-P energy: -47.134 bonds (distance) P-C4' energy: -45.639 flat angles C4'-P-C4' energy: -52.815 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -70.553 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: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -710.743178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.743178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.743178 (E_RNA) where: Base-Base interactions energy: -486.029 where: short stacking energy: -232.710 Base-Backbone interact. energy: -1.941 local terms energy: -222.773423 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -52.952 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -65.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -676.228364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.228364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.228364 (E_RNA) where: Base-Base interactions energy: -462.237 where: short stacking energy: -206.081 Base-Backbone interact. energy: -0.371 local terms energy: -213.620208 where: bonds (distance) C4'-P energy: -44.250 bonds (distance) P-C4' energy: -34.196 flat angles C4'-P-C4' energy: -51.432 flat angles P-C4'-P energy: -32.656 tors. eta vs tors. theta energy: -51.086 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: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -634.860223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.860223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.860223 (E_RNA) where: Base-Base interactions energy: -439.695 where: short stacking energy: -176.322 Base-Backbone interact. energy: -1.533 local terms energy: -193.632080 where: bonds (distance) C4'-P energy: -37.835 bonds (distance) P-C4' energy: -43.279 flat angles C4'-P-C4' energy: -42.855 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -584.084685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.084685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.084685 (E_RNA) where: Base-Base interactions energy: -378.946 where: short stacking energy: -159.954 Base-Backbone interact. energy: 0.749 local terms energy: -205.888295 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -47.957 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -42.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -529.279865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.279865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.279865 (E_RNA) where: Base-Base interactions energy: -336.910 where: short stacking energy: -157.003 Base-Backbone interact. energy: -1.118 local terms energy: -191.251713 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -46.950 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -37.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -488.967715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.967715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.967715 (E_RNA) where: Base-Base interactions energy: -309.434 where: short stacking energy: -133.235 Base-Backbone interact. energy: 1.287 local terms energy: -180.821031 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -49.413 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -31.020 tors. eta vs tors. theta energy: -28.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -285.230315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.230315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.230315 (E_RNA) where: Base-Base interactions energy: -169.061 where: short stacking energy: -73.004 Base-Backbone interact. energy: -0.925 local terms energy: -115.243900 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -35.062 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -3.868 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: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -202.921766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.921766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.921766 (E_RNA) where: Base-Base interactions energy: -73.861 where: short stacking energy: -64.216 Base-Backbone interact. energy: -0.509 local terms energy: -128.551204 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -46.553 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: 3.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -818.336511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.336511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.336511 (E_RNA) where: Base-Base interactions energy: -553.663 where: short stacking energy: -249.752 Base-Backbone interact. energy: -0.686 local terms energy: -263.987508 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -52.009 flat angles P-C4'-P energy: -40.984 tors. eta vs tors. theta energy: -82.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -743.460869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.460869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.460869 (E_RNA) where: Base-Base interactions energy: -502.594 where: short stacking energy: -229.036 Base-Backbone interact. energy: -0.363 local terms energy: -240.504020 where: bonds (distance) C4'-P energy: -45.621 bonds (distance) P-C4' energy: -47.795 flat angles C4'-P-C4' energy: -49.223 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -66.880 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: 3, replica: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -713.448723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.448723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.448723 (E_RNA) where: Base-Base interactions energy: -477.674 where: short stacking energy: -215.146 Base-Backbone interact. energy: -1.811 local terms energy: -233.963753 where: bonds (distance) C4'-P energy: -43.564 bonds (distance) P-C4' energy: -44.804 flat angles C4'-P-C4' energy: -50.583 flat angles P-C4'-P energy: -35.344 tors. eta vs tors. theta energy: -59.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -665.443819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.443819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.443819 (E_RNA) where: Base-Base interactions energy: -450.019 where: short stacking energy: -177.498 Base-Backbone interact. energy: -0.773 local terms energy: -214.651636 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -49.471 flat angles C4'-P-C4' energy: -50.434 flat angles P-C4'-P energy: -29.376 tors. eta vs tors. theta energy: -46.933 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: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -646.833434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.833434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.833434 (E_RNA) where: Base-Base interactions energy: -445.746 where: short stacking energy: -195.214 Base-Backbone interact. energy: 0.037 local terms energy: -201.124227 where: bonds (distance) C4'-P energy: -37.590 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -49.123 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -51.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -618.815175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.815175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.815175 (E_RNA) where: Base-Base interactions energy: -430.708 where: short stacking energy: -180.055 Base-Backbone interact. energy: -0.558 local terms energy: -187.548766 where: bonds (distance) C4'-P energy: -38.294 bonds (distance) P-C4' energy: -41.863 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -44.520 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: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -533.486490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.486490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.486490 (E_RNA) where: Base-Base interactions energy: -351.158 where: short stacking energy: -146.065 Base-Backbone interact. energy: -0.609 local terms energy: -181.720139 where: bonds (distance) C4'-P energy: -41.163 bonds (distance) P-C4' energy: -34.779 flat angles C4'-P-C4' energy: -47.271 flat angles P-C4'-P energy: -17.053 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: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -509.702566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.702566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.702566 (E_RNA) where: Base-Base interactions energy: -335.621 where: short stacking energy: -137.700 Base-Backbone interact. energy: 0.879 local terms energy: -174.961410 where: bonds (distance) C4'-P energy: -34.886 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -35.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -287.423308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.423308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.423308 (E_RNA) where: Base-Base interactions energy: -135.772 where: short stacking energy: -82.005 Base-Backbone interact. energy: 1.640 local terms energy: -153.292212 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -47.008 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -12.111 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: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -192.218210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.218210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.218210 (E_RNA) where: Base-Base interactions energy: -81.112 where: short stacking energy: -40.223 Base-Backbone interact. energy: 1.404 local terms energy: -112.510281 where: bonds (distance) C4'-P energy: -37.348 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: 15.872 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: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -809.679344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.679344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.679344 (E_RNA) where: Base-Base interactions energy: -556.187 where: short stacking energy: -242.909 Base-Backbone interact. energy: -0.010 local terms energy: -253.482920 where: bonds (distance) C4'-P energy: -41.906 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -52.239 flat angles P-C4'-P energy: -40.985 tors. eta vs tors. theta energy: -77.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -728.466439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.466439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.466439 (E_RNA) where: Base-Base interactions energy: -492.300 where: short stacking energy: -206.202 Base-Backbone interact. energy: -0.496 local terms energy: -235.670439 where: bonds (distance) C4'-P energy: -48.825 bonds (distance) P-C4' energy: -43.653 flat angles C4'-P-C4' energy: -55.132 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -61.338 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: 224 Temperature: 1.000000 Total energy: -718.846343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.846343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.846343 (E_RNA) where: Base-Base interactions energy: -487.183 where: short stacking energy: -210.617 Base-Backbone interact. energy: -0.856 local terms energy: -230.807463 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -39.627 flat angles C4'-P-C4' energy: -51.452 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -64.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -646.502825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.502825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.502825 (E_RNA) where: Base-Base interactions energy: -450.787 where: short stacking energy: -188.584 Base-Backbone interact. energy: 2.240 local terms energy: -197.956415 where: bonds (distance) C4'-P energy: -40.550 bonds (distance) P-C4' energy: -46.369 flat angles C4'-P-C4' energy: -42.592 flat angles P-C4'-P energy: -28.715 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: 5, replica: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -672.480406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.480406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.480406 (E_RNA) where: Base-Base interactions energy: -448.461 where: short stacking energy: -188.644 Base-Backbone interact. energy: -1.928 local terms energy: -222.091952 where: bonds (distance) C4'-P energy: -47.406 bonds (distance) P-C4' energy: -39.116 flat angles C4'-P-C4' energy: -49.497 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -54.331 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: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -585.326613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.326613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.326613 (E_RNA) where: Base-Base interactions energy: -415.273 where: short stacking energy: -157.882 Base-Backbone interact. energy: 0.292 local terms energy: -170.346027 where: bonds (distance) C4'-P energy: -40.266 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -40.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -544.948164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.948164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.948164 (E_RNA) where: Base-Base interactions energy: -371.058 where: short stacking energy: -152.787 Base-Backbone interact. energy: -0.083 local terms energy: -173.807470 where: bonds (distance) C4'-P energy: -37.921 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -46.364 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -29.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -484.835603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.835603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.835603 (E_RNA) where: Base-Base interactions energy: -318.028 where: short stacking energy: -137.579 Base-Backbone interact. energy: 0.086 local terms energy: -166.894402 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -48.950 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -27.218 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: 9, replica: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -335.016405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.016405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.016405 (E_RNA) where: Base-Base interactions energy: -180.083 where: short stacking energy: -92.502 Base-Backbone interact. energy: -0.489 local terms energy: -154.444287 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -41.958 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -10.871 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: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -219.583825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.583825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.583825 (E_RNA) where: Base-Base interactions energy: -89.337 where: short stacking energy: -66.949 Base-Backbone interact. energy: -0.734 local terms energy: -129.512103 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -39.763 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -1.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -809.855389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.855389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.855389 (E_RNA) where: Base-Base interactions energy: -555.831 where: short stacking energy: -238.779 Base-Backbone interact. energy: -0.414 local terms energy: -253.610760 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -50.103 flat angles C4'-P-C4' energy: -53.509 flat angles P-C4'-P energy: -34.251 tors. eta vs tors. theta energy: -71.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -767.581411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.581411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.581411 (E_RNA) where: Base-Base interactions energy: -528.016 where: short stacking energy: -228.657 Base-Backbone interact. energy: -0.953 local terms energy: -238.613093 where: bonds (distance) C4'-P energy: -49.482 bonds (distance) P-C4' energy: -42.500 flat angles C4'-P-C4' energy: -46.709 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -66.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -691.200183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.200183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.200183 (E_RNA) where: Base-Base interactions energy: -480.654 where: short stacking energy: -197.651 Base-Backbone interact. energy: 1.215 local terms energy: -211.761394 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -37.329 flat angles C4'-P-C4' energy: -48.248 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -59.435 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: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -659.148428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.148428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.148428 (E_RNA) where: Base-Base interactions energy: -459.333 where: short stacking energy: -180.408 Base-Backbone interact. energy: -1.178 local terms energy: -198.636789 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -43.366 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -42.824 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: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -668.525688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.525688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.525688 (E_RNA) where: Base-Base interactions energy: -467.931 where: short stacking energy: -201.800 Base-Backbone interact. energy: -0.586 local terms energy: -200.008694 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -43.115 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -56.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -610.198537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.198537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.198537 (E_RNA) where: Base-Base interactions energy: -408.492 where: short stacking energy: -169.864 Base-Backbone interact. energy: -1.697 local terms energy: -200.009208 where: bonds (distance) C4'-P energy: -48.367 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -36.496 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -52.546 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: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -601.380100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.380100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.380100 (E_RNA) where: Base-Base interactions energy: -382.598 where: short stacking energy: -179.833 Base-Backbone interact. energy: 0.174 local terms energy: -218.956311 where: bonds (distance) C4'-P energy: -42.078 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -49.018 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: -56.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -526.179230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.179230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.179230 (E_RNA) where: Base-Base interactions energy: -349.774 where: short stacking energy: -146.656 Base-Backbone interact. energy: -0.653 local terms energy: -175.752294 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -48.972 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -29.509 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: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -300.006451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.006451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.006451 (E_RNA) where: Base-Base interactions energy: -146.180 where: short stacking energy: -80.733 Base-Backbone interact. energy: -2.697 local terms energy: -151.129070 where: bonds (distance) C4'-P energy: -42.628 bonds (distance) P-C4' energy: -41.405 flat angles C4'-P-C4' energy: -38.504 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -11.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -202.678029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.678029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.678029 (E_RNA) where: Base-Base interactions energy: -62.599 where: short stacking energy: -55.716 Base-Backbone interact. energy: 0.233 local terms energy: -140.311662 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: 2.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -811.627249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.627249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.627249 (E_RNA) where: Base-Base interactions energy: -550.818 where: short stacking energy: -235.185 Base-Backbone interact. energy: 0.344 local terms energy: -261.153723 where: bonds (distance) C4'-P energy: -53.546 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -47.762 flat angles P-C4'-P energy: -37.330 tors. eta vs tors. theta energy: -76.774 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: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -753.169758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.169758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.169758 (E_RNA) where: Base-Base interactions energy: -515.936 where: short stacking energy: -225.878 Base-Backbone interact. energy: 0.173 local terms energy: -237.406960 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -40.638 flat angles C4'-P-C4' energy: -48.916 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: -69.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -716.597165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.597165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.597165 (E_RNA) where: Base-Base interactions energy: -484.580 where: short stacking energy: -221.291 Base-Backbone interact. energy: -1.367 local terms energy: -230.650060 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -43.705 flat angles C4'-P-C4' energy: -48.658 flat angles P-C4'-P energy: -30.101 tors. eta vs tors. theta energy: -65.020 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: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -645.605936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.605936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.605936 (E_RNA) where: Base-Base interactions energy: -448.378 where: short stacking energy: -169.936 Base-Backbone interact. energy: -1.190 local terms energy: -196.037775 where: bonds (distance) C4'-P energy: -44.232 bonds (distance) P-C4' energy: -47.611 flat angles C4'-P-C4' energy: -41.069 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -31.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -669.010307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.010307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.010307 (E_RNA) where: Base-Base interactions energy: -447.228 where: short stacking energy: -197.619 Base-Backbone interact. energy: -1.120 local terms energy: -220.662518 where: bonds (distance) C4'-P energy: -49.329 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -46.910 flat angles P-C4'-P energy: -30.192 tors. eta vs tors. theta energy: -53.978 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: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -597.470780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.470780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.470780 (E_RNA) where: Base-Base interactions energy: -416.800 where: short stacking energy: -167.705 Base-Backbone interact. energy: -1.830 local terms energy: -178.841043 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -45.854 flat angles C4'-P-C4' energy: -41.526 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -590.016285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.016285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.016285 (E_RNA) where: Base-Base interactions energy: -404.832 where: short stacking energy: -178.761 Base-Backbone interact. energy: -1.422 local terms energy: -183.762377 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -42.901 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -51.067 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: 226 Temperature: 1.250000 Total energy: -524.346628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.346628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.346628 (E_RNA) where: Base-Base interactions energy: -346.813 where: short stacking energy: -152.463 Base-Backbone interact. energy: -0.363 local terms energy: -177.170438 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -41.340 flat angles C4'-P-C4' energy: -43.870 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -33.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -246.395356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.395356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.395356 (E_RNA) where: Base-Base interactions energy: -106.662 where: short stacking energy: -69.854 Base-Backbone interact. energy: -0.751 local terms energy: -138.982897 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -30.008 tors. eta vs tors. theta energy: 7.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -272.112613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.112613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.112613 (E_RNA) where: Base-Base interactions energy: -129.863 where: short stacking energy: -74.835 Base-Backbone interact. energy: 2.646 local terms energy: -144.895552 where: bonds (distance) C4'-P energy: -48.569 bonds (distance) P-C4' energy: -39.141 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -0.929 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: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -807.274075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.274075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.274075 (E_RNA) where: Base-Base interactions energy: -553.908 where: short stacking energy: -244.967 Base-Backbone interact. energy: 0.618 local terms energy: -253.983639 where: bonds (distance) C4'-P energy: -46.233 bonds (distance) P-C4' energy: -35.976 flat angles C4'-P-C4' energy: -53.013 flat angles P-C4'-P energy: -37.845 tors. eta vs tors. theta energy: -80.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -750.063336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.063336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.063336 (E_RNA) where: Base-Base interactions energy: -495.656 where: short stacking energy: -207.517 Base-Backbone interact. energy: -0.557 local terms energy: -253.850837 where: bonds (distance) C4'-P energy: -51.843 bonds (distance) P-C4' energy: -48.455 flat angles C4'-P-C4' energy: -49.814 flat angles P-C4'-P energy: -38.384 tors. eta vs tors. theta energy: -65.354 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: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -701.402581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.402581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.402581 (E_RNA) where: Base-Base interactions energy: -480.530 where: short stacking energy: -214.649 Base-Backbone interact. energy: -1.142 local terms energy: -219.730250 where: bonds (distance) C4'-P energy: -39.838 bonds (distance) P-C4' energy: -40.918 flat angles C4'-P-C4' energy: -48.138 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -59.330 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: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -713.805566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.805566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.805566 (E_RNA) where: Base-Base interactions energy: -482.586 where: short stacking energy: -211.457 Base-Backbone interact. energy: -0.893 local terms energy: -230.327012 where: bonds (distance) C4'-P energy: -35.207 bonds (distance) P-C4' energy: -39.061 flat angles C4'-P-C4' energy: -48.722 flat angles P-C4'-P energy: -40.079 tors. eta vs tors. theta energy: -67.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -619.884893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.884893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.884893 (E_RNA) where: Base-Base interactions energy: -422.478 where: short stacking energy: -169.766 Base-Backbone interact. energy: -1.288 local terms energy: -196.118286 where: bonds (distance) C4'-P energy: -38.453 bonds (distance) P-C4' energy: -44.820 flat angles C4'-P-C4' energy: -46.176 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -44.617 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: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -624.638229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.638229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.638229 (E_RNA) where: Base-Base interactions energy: -419.213 where: short stacking energy: -191.670 Base-Backbone interact. energy: -1.092 local terms energy: -204.333153 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -38.785 flat angles C4'-P-C4' energy: -46.073 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -48.222 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: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -594.762794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.762794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.762794 (E_RNA) where: Base-Base interactions energy: -397.684 where: short stacking energy: -177.400 Base-Backbone interact. energy: -0.851 local terms energy: -196.228052 where: bonds (distance) C4'-P energy: -39.248 bonds (distance) P-C4' energy: -49.373 flat angles C4'-P-C4' energy: -41.641 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -43.568 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: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -541.418112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.418112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.418112 (E_RNA) where: Base-Base interactions energy: -364.943 where: short stacking energy: -154.685 Base-Backbone interact. energy: 1.170 local terms energy: -177.645227 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -39.711 flat angles C4'-P-C4' energy: -43.582 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -37.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -267.193828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.193828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.193828 (E_RNA) where: Base-Base interactions energy: -129.654 where: short stacking energy: -86.982 Base-Backbone interact. energy: 1.060 local terms energy: -138.599406 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -41.801 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -10.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -250.827751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.827751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.827751 (E_RNA) where: Base-Base interactions energy: -123.739 where: short stacking energy: -83.723 Base-Backbone interact. energy: -0.794 local terms energy: -126.294798 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -40.784 flat angles C4'-P-C4' energy: -39.658 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: 3.044 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: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -814.208131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.208131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.208131 (E_RNA) where: Base-Base interactions energy: -562.574 where: short stacking energy: -251.167 Base-Backbone interact. energy: 0.342 local terms energy: -251.975952 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -45.440 flat angles C4'-P-C4' energy: -47.623 flat angles P-C4'-P energy: -36.316 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: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -755.980754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.980754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.980754 (E_RNA) where: Base-Base interactions energy: -522.974 where: short stacking energy: -229.942 Base-Backbone interact. energy: 1.115 local terms energy: -234.121682 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -53.195 flat angles C4'-P-C4' energy: -48.885 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -70.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -724.349952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.349952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.349952 (E_RNA) where: Base-Base interactions energy: -495.189 where: short stacking energy: -221.935 Base-Backbone interact. energy: 1.056 local terms energy: -230.216963 where: bonds (distance) C4'-P energy: -39.844 bonds (distance) P-C4' energy: -49.211 flat angles C4'-P-C4' energy: -50.471 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -61.707 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: 4, replica: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -668.412201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.412201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.412201 (E_RNA) where: Base-Base interactions energy: -457.635 where: short stacking energy: -190.629 Base-Backbone interact. energy: -1.036 local terms energy: -209.740615 where: bonds (distance) C4'-P energy: -43.085 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -41.070 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -51.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -610.897562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.897562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.897562 (E_RNA) where: Base-Base interactions energy: -414.563 where: short stacking energy: -172.669 Base-Backbone interact. energy: -1.609 local terms energy: -194.725462 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -42.691 flat angles C4'-P-C4' energy: -41.479 flat angles P-C4'-P energy: -35.847 tors. eta vs tors. theta energy: -42.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -598.319220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.319220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.319220 (E_RNA) where: Base-Base interactions energy: -406.056 where: short stacking energy: -160.034 Base-Backbone interact. energy: -0.338 local terms energy: -191.924597 where: bonds (distance) C4'-P energy: -41.646 bonds (distance) P-C4' energy: -41.622 flat angles C4'-P-C4' energy: -41.011 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -42.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -561.569937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.569937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.569937 (E_RNA) where: Base-Base interactions energy: -384.722 where: short stacking energy: -159.116 Base-Backbone interact. energy: -0.286 local terms energy: -176.562293 where: bonds (distance) C4'-P energy: -32.640 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -37.670 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -39.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -531.657400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.657400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.657400 (E_RNA) where: Base-Base interactions energy: -359.336 where: short stacking energy: -142.912 Base-Backbone interact. energy: -1.061 local terms energy: -171.259804 where: bonds (distance) C4'-P energy: -38.357 bonds (distance) P-C4' energy: -41.235 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -262.206546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.206546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.206546 (E_RNA) where: Base-Base interactions energy: -131.452 where: short stacking energy: -79.074 Base-Backbone interact. energy: -0.503 local terms energy: -130.251388 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -46.472 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: 2.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -252.332835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.332835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.332835 (E_RNA) where: Base-Base interactions energy: -106.269 where: short stacking energy: -64.514 Base-Backbone interact. energy: -2.092 local terms energy: -143.971724 where: bonds (distance) C4'-P energy: -45.084 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -36.921 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -1.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -810.189583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.189583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.189583 (E_RNA) where: Base-Base interactions energy: -543.994 where: short stacking energy: -246.143 Base-Backbone interact. energy: -0.687 local terms energy: -265.508156 where: bonds (distance) C4'-P energy: -48.154 bonds (distance) P-C4' energy: -47.641 flat angles C4'-P-C4' energy: -51.207 flat angles P-C4'-P energy: -36.158 tors. eta vs tors. theta energy: -82.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -750.265691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.265691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.265691 (E_RNA) where: Base-Base interactions energy: -522.124 where: short stacking energy: -221.081 Base-Backbone interact. energy: -0.683 local terms energy: -227.459459 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -44.985 flat angles P-C4'-P energy: -36.723 tors. eta vs tors. theta energy: -62.951 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: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -711.992306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.992306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.992306 (E_RNA) where: Base-Base interactions energy: -484.780 where: short stacking energy: -202.357 Base-Backbone interact. energy: -0.965 local terms energy: -226.246959 where: bonds (distance) C4'-P energy: -42.668 bonds (distance) P-C4' energy: -44.519 flat angles C4'-P-C4' energy: -49.276 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -60.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -680.248633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.248633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.248633 (E_RNA) where: Base-Base interactions energy: -460.517 where: short stacking energy: -200.379 Base-Backbone interact. energy: -2.408 local terms energy: -217.323939 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -41.185 flat angles C4'-P-C4' energy: -47.642 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -63.198 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: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -624.148526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.148526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.148526 (E_RNA) where: Base-Base interactions energy: -428.148 where: short stacking energy: -187.325 Base-Backbone interact. energy: -1.035 local terms energy: -194.965402 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -40.143 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -583.861977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.861977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.861977 (E_RNA) where: Base-Base interactions energy: -386.653 where: short stacking energy: -157.671 Base-Backbone interact. energy: -0.789 local terms energy: -196.419836 where: bonds (distance) C4'-P energy: -44.079 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -44.597 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -42.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -558.835175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.835175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.835175 (E_RNA) where: Base-Base interactions energy: -381.282 where: short stacking energy: -157.041 Base-Backbone interact. energy: -0.131 local terms energy: -177.422439 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -45.404 flat angles C4'-P-C4' energy: -40.358 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -40.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -514.326248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.326248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.326248 (E_RNA) where: Base-Base interactions energy: -339.775 where: short stacking energy: -148.900 Base-Backbone interact. energy: -0.518 local terms energy: -174.033084 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -38.070 flat angles C4'-P-C4' energy: -42.390 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -26.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -267.179495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.179495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.179495 (E_RNA) where: Base-Base interactions energy: -133.844 where: short stacking energy: -77.773 Base-Backbone interact. energy: 1.993 local terms energy: -135.328510 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -40.586 flat angles C4'-P-C4' energy: -42.688 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -0.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -195.561095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.561095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.561095 (E_RNA) where: Base-Base interactions energy: -85.708 where: short stacking energy: -56.451 Base-Backbone interact. energy: 1.130 local terms energy: -110.983753 where: bonds (distance) C4'-P energy: -48.302 bonds (distance) P-C4' energy: -37.287 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: 18.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -805.490334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.490334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.490334 (E_RNA) where: Base-Base interactions energy: -550.136 where: short stacking energy: -241.336 Base-Backbone interact. energy: -0.453 local terms energy: -254.900985 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -46.061 flat angles C4'-P-C4' energy: -53.985 flat angles P-C4'-P energy: -41.036 tors. eta vs tors. theta energy: -74.866 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: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -750.624299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.624299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.624299 (E_RNA) where: Base-Base interactions energy: -507.057 where: short stacking energy: -222.104 Base-Backbone interact. energy: 0.318 local terms energy: -243.885476 where: bonds (distance) C4'-P energy: -47.543 bonds (distance) P-C4' energy: -40.746 flat angles C4'-P-C4' energy: -50.888 flat angles P-C4'-P energy: -33.890 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: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -686.305550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.305550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.305550 (E_RNA) where: Base-Base interactions energy: -465.688 where: short stacking energy: -212.978 Base-Backbone interact. energy: -0.121 local terms energy: -220.497508 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -46.395 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -70.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -687.843772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.843772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.843772 (E_RNA) where: Base-Base interactions energy: -471.937 where: short stacking energy: -225.019 Base-Backbone interact. energy: 0.657 local terms energy: -216.564345 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -47.635 flat angles C4'-P-C4' energy: -43.025 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -56.087 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: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -610.124580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.124580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.124580 (E_RNA) where: Base-Base interactions energy: -399.334 where: short stacking energy: -172.228 Base-Backbone interact. energy: 0.499 local terms energy: -211.289227 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -45.037 flat angles C4'-P-C4' energy: -46.885 flat angles P-C4'-P energy: -36.983 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: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -597.886970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.886970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.886970 (E_RNA) where: Base-Base interactions energy: -390.157 where: short stacking energy: -184.809 Base-Backbone interact. energy: -0.614 local terms energy: -207.116467 where: bonds (distance) C4'-P energy: -41.719 bonds (distance) P-C4' energy: -45.920 flat angles C4'-P-C4' energy: -47.289 flat angles P-C4'-P energy: -32.730 tors. eta vs tors. theta energy: -39.460 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: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -572.095541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.095541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.095541 (E_RNA) where: Base-Base interactions energy: -367.480 where: short stacking energy: -167.547 Base-Backbone interact. energy: -0.443 local terms energy: -204.172373 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -46.215 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -45.210 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: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -510.143289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.143289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.143289 (E_RNA) where: Base-Base interactions energy: -337.019 where: short stacking energy: -148.089 Base-Backbone interact. energy: 0.063 local terms energy: -173.187251 where: bonds (distance) C4'-P energy: -34.846 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -41.988 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -30.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -239.299445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.299445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.299445 (E_RNA) where: Base-Base interactions energy: -105.253 where: short stacking energy: -79.575 Base-Backbone interact. energy: -1.020 local terms energy: -133.026208 where: bonds (distance) C4'-P energy: -39.353 bonds (distance) P-C4' energy: -35.112 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -3.404 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: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -256.666116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.666116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.666116 (E_RNA) where: Base-Base interactions energy: -119.419 where: short stacking energy: -70.897 Base-Backbone interact. energy: -1.123 local terms energy: -136.124383 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -37.533 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -8.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -786.372212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.372212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.372212 (E_RNA) where: Base-Base interactions energy: -536.453 where: short stacking energy: -239.278 Base-Backbone interact. energy: -0.012 local terms energy: -249.907006 where: bonds (distance) C4'-P energy: -46.802 bonds (distance) P-C4' energy: -47.817 flat angles C4'-P-C4' energy: -45.051 flat angles P-C4'-P energy: -31.833 tors. eta vs tors. theta energy: -78.404 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: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -736.152359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.152359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.152359 (E_RNA) where: Base-Base interactions energy: -487.724 where: short stacking energy: -220.090 Base-Backbone interact. energy: -0.264 local terms energy: -248.164265 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -43.255 flat angles C4'-P-C4' energy: -51.104 flat angles P-C4'-P energy: -33.779 tors. eta vs tors. theta energy: -74.414 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: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -709.909593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.909593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.909593 (E_RNA) where: Base-Base interactions energy: -478.219 where: short stacking energy: -217.147 Base-Backbone interact. energy: -0.379 local terms energy: -231.311542 where: bonds (distance) C4'-P energy: -45.932 bonds (distance) P-C4' energy: -39.991 flat angles C4'-P-C4' energy: -47.680 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -65.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -680.416040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.416040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.416040 (E_RNA) where: Base-Base interactions energy: -453.887 where: short stacking energy: -198.185 Base-Backbone interact. energy: -0.033 local terms energy: -226.496799 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -43.684 flat angles C4'-P-C4' energy: -48.646 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -63.289 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: 231 Temperature: 1.100000 Total energy: -601.314341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.314341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.314341 (E_RNA) where: Base-Base interactions energy: -384.451 where: short stacking energy: -177.379 Base-Backbone interact. energy: 0.099 local terms energy: -216.962827 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -50.194 flat angles P-C4'-P energy: -40.087 tors. eta vs tors. theta energy: -45.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -548.243464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.243464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.243464 (E_RNA) where: Base-Base interactions energy: -364.874 where: short stacking energy: -150.534 Base-Backbone interact. energy: -0.599 local terms energy: -182.769823 where: bonds (distance) C4'-P energy: -41.610 bonds (distance) P-C4' energy: -45.634 flat angles C4'-P-C4' energy: -38.129 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -33.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -577.599841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.599841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.599841 (E_RNA) where: Base-Base interactions energy: -404.117 where: short stacking energy: -171.529 Base-Backbone interact. energy: 2.134 local terms energy: -175.617450 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -40.710 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -34.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -505.005510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.005510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.005510 (E_RNA) where: Base-Base interactions energy: -334.018 where: short stacking energy: -125.781 Base-Backbone interact. energy: -1.382 local terms energy: -169.604600 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -42.738 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -16.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -289.689582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.689582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.689582 (E_RNA) where: Base-Base interactions energy: -153.778 where: short stacking energy: -78.293 Base-Backbone interact. energy: -0.057 local terms energy: -135.854541 where: bonds (distance) C4'-P energy: -40.332 bonds (distance) P-C4' energy: -47.564 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: -4.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -199.599636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.599636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.599636 (E_RNA) where: Base-Base interactions energy: -84.640 where: short stacking energy: -67.313 Base-Backbone interact. energy: 5.260 local terms energy: -120.220038 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -39.847 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: 1.176 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: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -800.658768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.658768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.658768 (E_RNA) where: Base-Base interactions energy: -539.881 where: short stacking energy: -238.261 Base-Backbone interact. energy: -0.508 local terms energy: -260.269590 where: bonds (distance) C4'-P energy: -47.238 bonds (distance) P-C4' energy: -50.724 flat angles C4'-P-C4' energy: -52.284 flat angles P-C4'-P energy: -33.454 tors. eta vs tors. theta energy: -76.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -732.353833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.353833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.353833 (E_RNA) where: Base-Base interactions energy: -497.310 where: short stacking energy: -210.808 Base-Backbone interact. energy: 0.029 local terms energy: -235.072649 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -51.158 flat angles C4'-P-C4' energy: -46.859 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -62.184 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: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -707.255604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.255604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.255604 (E_RNA) where: Base-Base interactions energy: -466.189 where: short stacking energy: -188.949 Base-Backbone interact. energy: -0.914 local terms energy: -240.152798 where: bonds (distance) C4'-P energy: -46.053 bonds (distance) P-C4' energy: -50.311 flat angles C4'-P-C4' energy: -46.999 flat angles P-C4'-P energy: -41.134 tors. eta vs tors. theta energy: -55.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -710.915562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.915562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.915562 (E_RNA) where: Base-Base interactions energy: -499.217 where: short stacking energy: -208.386 Base-Backbone interact. energy: -0.864 local terms energy: -210.835127 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -37.273 flat angles C4'-P-C4' energy: -40.880 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -67.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -568.985929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.985929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.985929 (E_RNA) where: Base-Base interactions energy: -368.947 where: short stacking energy: -170.376 Base-Backbone interact. energy: -1.263 local terms energy: -198.776431 where: bonds (distance) C4'-P energy: -36.857 bonds (distance) P-C4' energy: -36.486 flat angles C4'-P-C4' energy: -49.949 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -45.820 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: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -579.161175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.161175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.161175 (E_RNA) where: Base-Base interactions energy: -386.682 where: short stacking energy: -165.336 Base-Backbone interact. energy: -2.244 local terms energy: -190.234993 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -46.413 flat angles C4'-P-C4' energy: -37.505 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -33.747 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: 232 Temperature: 1.200000 Total energy: -581.494294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.494294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.494294 (E_RNA) where: Base-Base interactions energy: -392.840 where: short stacking energy: -160.922 Base-Backbone interact. energy: 0.215 local terms energy: -188.869426 where: bonds (distance) C4'-P energy: -38.888 bonds (distance) P-C4' energy: -38.442 flat angles C4'-P-C4' energy: -42.108 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -39.896 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: 8, replica: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -472.514084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.514084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.514084 (E_RNA) where: Base-Base interactions energy: -308.532 where: short stacking energy: -137.717 Base-Backbone interact. energy: 1.965 local terms energy: -165.946720 where: bonds (distance) C4'-P energy: -41.784 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -36.100 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -20.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -308.293331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.293331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.293331 (E_RNA) where: Base-Base interactions energy: -161.415 where: short stacking energy: -102.877 Base-Backbone interact. energy: -1.691 local terms energy: -145.187569 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -40.956 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -11.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -208.931711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.931711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.931711 (E_RNA) where: Base-Base interactions energy: -76.355 where: short stacking energy: -71.086 Base-Backbone interact. energy: -1.073 local terms energy: -131.503842 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -39.329 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -9.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -821.946189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.946189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.946189 (E_RNA) where: Base-Base interactions energy: -568.740 where: short stacking energy: -239.414 Base-Backbone interact. energy: -1.214 local terms energy: -251.991733 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -47.870 flat angles P-C4'-P energy: -35.547 tors. eta vs tors. theta energy: -79.883 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: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -707.095639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.095639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.095639 (E_RNA) where: Base-Base interactions energy: -476.886 where: short stacking energy: -219.657 Base-Backbone interact. energy: -1.049 local terms energy: -229.160719 where: bonds (distance) C4'-P energy: -48.642 bonds (distance) P-C4' energy: -37.065 flat angles C4'-P-C4' energy: -49.425 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -64.342 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: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -730.884437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.884437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.884437 (E_RNA) where: Base-Base interactions energy: -474.941 where: short stacking energy: -217.505 Base-Backbone interact. energy: -0.990 local terms energy: -254.953314 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -48.528 flat angles C4'-P-C4' energy: -51.064 flat angles P-C4'-P energy: -39.844 tors. eta vs tors. theta energy: -73.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -710.377949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.377949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.377949 (E_RNA) where: Base-Base interactions energy: -505.078 where: short stacking energy: -200.492 Base-Backbone interact. energy: 0.411 local terms energy: -205.710842 where: bonds (distance) C4'-P energy: -38.734 bonds (distance) P-C4' energy: -38.767 flat angles C4'-P-C4' energy: -40.185 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -59.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -579.502201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.502201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.502201 (E_RNA) where: Base-Base interactions energy: -392.964 where: short stacking energy: -157.186 Base-Backbone interact. energy: -1.329 local terms energy: -185.208952 where: bonds (distance) C4'-P energy: -36.682 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -46.182 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -32.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -609.539189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.539189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.539189 (E_RNA) where: Base-Base interactions energy: -420.693 where: short stacking energy: -178.592 Base-Backbone interact. energy: 2.089 local terms energy: -190.934989 where: bonds (distance) C4'-P energy: -47.631 bonds (distance) P-C4' energy: -36.160 flat angles C4'-P-C4' energy: -38.775 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -41.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -562.076395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.076395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.076395 (E_RNA) where: Base-Base interactions energy: -375.663 where: short stacking energy: -146.047 Base-Backbone interact. energy: -0.534 local terms energy: -185.880019 where: bonds (distance) C4'-P energy: -42.209 bonds (distance) P-C4' energy: -43.306 flat angles C4'-P-C4' energy: -40.770 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -39.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -524.099531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.099531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.099531 (E_RNA) where: Base-Base interactions energy: -349.458 where: short stacking energy: -156.826 Base-Backbone interact. energy: -0.352 local terms energy: -174.289319 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -42.726 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -35.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -286.805344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.805344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.805344 (E_RNA) where: Base-Base interactions energy: -154.785 where: short stacking energy: -117.331 Base-Backbone interact. energy: 1.338 local terms energy: -133.358457 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -20.488 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: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -205.775305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.775305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.775305 (E_RNA) where: Base-Base interactions energy: -57.837 where: short stacking energy: -57.837 Base-Backbone interact. energy: -0.939 local terms energy: -146.999300 where: bonds (distance) C4'-P energy: -33.494 bonds (distance) P-C4' energy: -48.367 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -31.070 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: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -811.477936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.477936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.477936 (E_RNA) where: Base-Base interactions energy: -577.299 where: short stacking energy: -240.132 Base-Backbone interact. energy: -1.936 local terms energy: -232.243312 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -38.222 flat angles C4'-P-C4' energy: -53.503 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -74.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -705.029460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.029460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.029460 (E_RNA) where: Base-Base interactions energy: -473.237 where: short stacking energy: -196.793 Base-Backbone interact. energy: -1.392 local terms energy: -230.400493 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -49.503 flat angles C4'-P-C4' energy: -50.310 flat angles P-C4'-P energy: -33.882 tors. eta vs tors. theta energy: -58.861 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: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -744.444677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.444677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.444677 (E_RNA) where: Base-Base interactions energy: -507.934 where: short stacking energy: -223.568 Base-Backbone interact. energy: -0.900 local terms energy: -235.611027 where: bonds (distance) C4'-P energy: -45.843 bonds (distance) P-C4' energy: -40.591 flat angles C4'-P-C4' energy: -49.116 flat angles P-C4'-P energy: -35.809 tors. eta vs tors. theta energy: -64.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -707.596620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.596620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.596620 (E_RNA) where: Base-Base interactions energy: -481.692 where: short stacking energy: -218.720 Base-Backbone interact. energy: -0.848 local terms energy: -225.056749 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -43.941 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -69.212 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: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -619.089756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.089756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.089756 (E_RNA) where: Base-Base interactions energy: -409.956 where: short stacking energy: -182.141 Base-Backbone interact. energy: -2.598 local terms energy: -206.536214 where: bonds (distance) C4'-P energy: -42.836 bonds (distance) P-C4' energy: -45.594 flat angles C4'-P-C4' energy: -43.929 flat angles P-C4'-P energy: -31.021 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: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -570.462216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.462216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.462216 (E_RNA) where: Base-Base interactions energy: -374.634 where: short stacking energy: -160.458 Base-Backbone interact. energy: -0.363 local terms energy: -195.464931 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -43.292 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -45.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -568.342819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.342819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.342819 (E_RNA) where: Base-Base interactions energy: -372.086 where: short stacking energy: -145.547 Base-Backbone interact. energy: 0.119 local terms energy: -196.375529 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -42.506 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -42.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -530.790675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.790675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.790675 (E_RNA) where: Base-Base interactions energy: -356.789 where: short stacking energy: -141.969 Base-Backbone interact. energy: -0.668 local terms energy: -173.333451 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -42.856 flat angles C4'-P-C4' energy: -45.690 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -21.528 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: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -210.246948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.246948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.246948 (E_RNA) where: Base-Base interactions energy: -96.151 where: short stacking energy: -68.048 Base-Backbone interact. energy: -1.477 local terms energy: -112.619474 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -1.058 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: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -176.397773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.397773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.397773 (E_RNA) where: Base-Base interactions energy: -54.102 where: short stacking energy: -39.785 Base-Backbone interact. energy: -0.271 local terms energy: -122.025077 where: bonds (distance) C4'-P energy: -48.456 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: 13.578 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: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -808.893193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.893193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.893193 (E_RNA) where: Base-Base interactions energy: -558.949 where: short stacking energy: -248.721 Base-Backbone interact. energy: -2.450 local terms energy: -247.493598 where: bonds (distance) C4'-P energy: -32.945 bonds (distance) P-C4' energy: -51.461 flat angles C4'-P-C4' energy: -48.380 flat angles P-C4'-P energy: -39.089 tors. eta vs tors. theta energy: -75.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -717.431624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.431624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.431624 (E_RNA) where: Base-Base interactions energy: -482.282 where: short stacking energy: -208.048 Base-Backbone interact. energy: -0.878 local terms energy: -234.271509 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -50.682 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -69.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -689.956070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.956070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.956070 (E_RNA) where: Base-Base interactions energy: -468.298 where: short stacking energy: -208.492 Base-Backbone interact. energy: -1.317 local terms energy: -220.341841 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -48.964 flat angles C4'-P-C4' energy: -44.352 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -56.676 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: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -691.772920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.772920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.772920 (E_RNA) where: Base-Base interactions energy: -457.156 where: short stacking energy: -202.890 Base-Backbone interact. energy: -0.850 local terms energy: -233.766215 where: bonds (distance) C4'-P energy: -49.532 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -47.684 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -59.912 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: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -597.467228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.467228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.467228 (E_RNA) where: Base-Base interactions energy: -399.677 where: short stacking energy: -157.791 Base-Backbone interact. energy: -0.416 local terms energy: -197.374194 where: bonds (distance) C4'-P energy: -42.693 bonds (distance) P-C4' energy: -39.014 flat angles C4'-P-C4' energy: -38.671 flat angles P-C4'-P energy: -39.964 tors. eta vs tors. theta energy: -37.033 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: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -587.128107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.128107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.128107 (E_RNA) where: Base-Base interactions energy: -399.742 where: short stacking energy: -148.116 Base-Backbone interact. energy: -0.158 local terms energy: -187.228672 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -44.707 flat angles C4'-P-C4' energy: -43.634 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -31.658 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: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -547.184270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.184270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.184270 (E_RNA) where: Base-Base interactions energy: -370.083 where: short stacking energy: -156.958 Base-Backbone interact. energy: -0.739 local terms energy: -176.362125 where: bonds (distance) C4'-P energy: -37.006 bonds (distance) P-C4' energy: -36.371 flat angles C4'-P-C4' energy: -46.619 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -32.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -504.504332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.504332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.504332 (E_RNA) where: Base-Base interactions energy: -335.686 where: short stacking energy: -133.049 Base-Backbone interact. energy: -0.912 local terms energy: -167.906362 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -42.843 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -28.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -222.999807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.999807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.999807 (E_RNA) where: Base-Base interactions energy: -86.187 where: short stacking energy: -68.032 Base-Backbone interact. energy: -0.855 local terms energy: -135.957849 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -42.148 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -5.964 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: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -198.884854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.884854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.884854 (E_RNA) where: Base-Base interactions energy: -76.376 where: short stacking energy: -64.248 Base-Backbone interact. energy: 4.329 local terms energy: -126.837634 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -40.796 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -2.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -804.817775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.817775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.817775 (E_RNA) where: Base-Base interactions energy: -567.588 where: short stacking energy: -249.474 Base-Backbone interact. energy: -0.808 local terms energy: -236.421369 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -42.420 flat angles C4'-P-C4' energy: -49.552 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -75.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -731.147871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.147871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.147871 (E_RNA) where: Base-Base interactions energy: -485.273 where: short stacking energy: -220.682 Base-Backbone interact. energy: -1.081 local terms energy: -244.794378 where: bonds (distance) C4'-P energy: -48.140 bonds (distance) P-C4' energy: -44.038 flat angles C4'-P-C4' energy: -47.618 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -72.416 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: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -706.193709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.193709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.193709 (E_RNA) where: Base-Base interactions energy: -475.285 where: short stacking energy: -215.144 Base-Backbone interact. energy: -0.237 local terms energy: -230.672483 where: bonds (distance) C4'-P energy: -44.255 bonds (distance) P-C4' energy: -40.328 flat angles C4'-P-C4' energy: -48.056 flat angles P-C4'-P energy: -30.333 tors. eta vs tors. theta energy: -67.700 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: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -683.683389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.683389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.683389 (E_RNA) where: Base-Base interactions energy: -455.681 where: short stacking energy: -196.781 Base-Backbone interact. energy: -0.151 local terms energy: -227.851666 where: bonds (distance) C4'-P energy: -37.456 bonds (distance) P-C4' energy: -50.220 flat angles C4'-P-C4' energy: -48.450 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -56.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -633.415407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.415407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.415407 (E_RNA) where: Base-Base interactions energy: -445.444 where: short stacking energy: -183.277 Base-Backbone interact. energy: 1.057 local terms energy: -189.027964 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -43.851 flat angles C4'-P-C4' energy: -45.366 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -45.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -580.342750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.342750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.342750 (E_RNA) where: Base-Base interactions energy: -399.211 where: short stacking energy: -172.860 Base-Backbone interact. energy: -0.897 local terms energy: -180.234337 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -37.067 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -45.292 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: 6 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -540.131354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.131354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.131354 (E_RNA) where: Base-Base interactions energy: -352.757 where: short stacking energy: -153.671 Base-Backbone interact. energy: -1.116 local terms energy: -186.258374 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -49.761 flat angles P-C4'-P energy: -33.195 tors. eta vs tors. theta energy: -43.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -488.549612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.549612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.549612 (E_RNA) where: Base-Base interactions energy: -324.387 where: short stacking energy: -132.154 Base-Backbone interact. energy: -0.263 local terms energy: -163.898998 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -37.797 flat angles C4'-P-C4' energy: -37.011 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -29.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -216.984068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.984068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.984068 (E_RNA) where: Base-Base interactions energy: -96.579 where: short stacking energy: -81.992 Base-Backbone interact. energy: -1.115 local terms energy: -119.290670 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: 0.647 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: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -223.757718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.757718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.757718 (E_RNA) where: Base-Base interactions energy: -85.719 where: short stacking energy: -79.647 Base-Backbone interact. energy: 0.803 local terms energy: -138.841723 where: bonds (distance) C4'-P energy: -41.822 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -5.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -794.011466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.011466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.011466 (E_RNA) where: Base-Base interactions energy: -531.353 where: short stacking energy: -238.154 Base-Backbone interact. energy: -0.103 local terms energy: -262.555882 where: bonds (distance) C4'-P energy: -48.805 bonds (distance) P-C4' energy: -49.958 flat angles C4'-P-C4' energy: -56.172 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: -76.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -711.516157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.516157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.516157 (E_RNA) where: Base-Base interactions energy: -476.669 where: short stacking energy: -212.962 Base-Backbone interact. energy: -0.453 local terms energy: -234.394311 where: bonds (distance) C4'-P energy: -42.516 bonds (distance) P-C4' energy: -48.499 flat angles C4'-P-C4' energy: -50.369 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: -59.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -724.237639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.237639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.237639 (E_RNA) where: Base-Base interactions energy: -491.006 where: short stacking energy: -222.296 Base-Backbone interact. energy: -1.301 local terms energy: -231.929987 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -45.851 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -66.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -692.009279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.009279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.009279 (E_RNA) where: Base-Base interactions energy: -478.411 where: short stacking energy: -228.271 Base-Backbone interact. energy: -1.092 local terms energy: -212.505950 where: bonds (distance) C4'-P energy: -35.056 bonds (distance) P-C4' energy: -35.517 flat angles C4'-P-C4' energy: -46.247 flat angles P-C4'-P energy: -31.876 tors. eta vs tors. theta energy: -63.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -642.357656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.357656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.357656 (E_RNA) where: Base-Base interactions energy: -454.861 where: short stacking energy: -180.863 Base-Backbone interact. energy: -1.983 local terms energy: -185.514262 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -45.928 flat angles P-C4'-P energy: -22.424 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: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -570.802701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.802701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.802701 (E_RNA) where: Base-Base interactions energy: -391.490 where: short stacking energy: -156.180 Base-Backbone interact. energy: -1.842 local terms energy: -177.471222 where: bonds (distance) C4'-P energy: -34.188 bonds (distance) P-C4' energy: -49.713 flat angles C4'-P-C4' energy: -37.953 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -29.160 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: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -552.687403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.687403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.687403 (E_RNA) where: Base-Base interactions energy: -360.052 where: short stacking energy: -161.146 Base-Backbone interact. energy: -0.769 local terms energy: -191.866524 where: bonds (distance) C4'-P energy: -36.803 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -42.793 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -45.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -497.271317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.271317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.271317 (E_RNA) where: Base-Base interactions energy: -310.059 where: short stacking energy: -140.150 Base-Backbone interact. energy: 0.101 local terms energy: -187.312884 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -40.065 flat angles C4'-P-C4' energy: -42.644 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -28.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -226.655075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.655075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.655075 (E_RNA) where: Base-Base interactions energy: -97.250 where: short stacking energy: -82.352 Base-Backbone interact. energy: -0.356 local terms energy: -129.048710 where: bonds (distance) C4'-P energy: -39.480 bonds (distance) P-C4' energy: -38.317 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: 8.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -193.942341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.942341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.942341 (E_RNA) where: Base-Base interactions energy: -64.388 where: short stacking energy: -60.602 Base-Backbone interact. energy: -0.684 local terms energy: -128.869659 where: bonds (distance) C4'-P energy: -36.778 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -1.855 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: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -796.891885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.891885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.891885 (E_RNA) where: Base-Base interactions energy: -537.738 where: short stacking energy: -229.737 Base-Backbone interact. energy: -0.659 local terms energy: -258.495161 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -48.995 flat angles C4'-P-C4' energy: -56.200 flat angles P-C4'-P energy: -38.029 tors. eta vs tors. theta energy: -74.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -728.348650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.348650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.348650 (E_RNA) where: Base-Base interactions energy: -491.764 where: short stacking energy: -215.633 Base-Backbone interact. energy: 0.236 local terms energy: -236.820986 where: bonds (distance) C4'-P energy: -47.785 bonds (distance) P-C4' energy: -43.248 flat angles C4'-P-C4' energy: -49.045 flat angles P-C4'-P energy: -32.657 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: 3, replica: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -721.011444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.011444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.011444 (E_RNA) where: Base-Base interactions energy: -493.612 where: short stacking energy: -200.295 Base-Backbone interact. energy: 0.030 local terms energy: -227.429279 where: bonds (distance) C4'-P energy: -44.782 bonds (distance) P-C4' energy: -47.163 flat angles C4'-P-C4' energy: -48.609 flat angles P-C4'-P energy: -31.858 tors. eta vs tors. theta energy: -55.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -701.953970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.953970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.953970 (E_RNA) where: Base-Base interactions energy: -468.523 where: short stacking energy: -215.982 Base-Backbone interact. energy: 3.217 local terms energy: -236.647714 where: bonds (distance) C4'-P energy: -42.140 bonds (distance) P-C4' energy: -51.157 flat angles C4'-P-C4' energy: -46.254 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -64.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -617.080046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.080046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.080046 (E_RNA) where: Base-Base interactions energy: -404.453 where: short stacking energy: -154.154 Base-Backbone interact. energy: -2.292 local terms energy: -210.334604 where: bonds (distance) C4'-P energy: -49.708 bonds (distance) P-C4' energy: -36.271 flat angles C4'-P-C4' energy: -52.321 flat angles P-C4'-P energy: -28.750 tors. eta vs tors. theta energy: -43.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -587.297867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.297867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.297867 (E_RNA) where: Base-Base interactions energy: -412.064 where: short stacking energy: -166.021 Base-Backbone interact. energy: -0.425 local terms energy: -174.809468 where: bonds (distance) C4'-P energy: -36.082 bonds (distance) P-C4' energy: -35.168 flat angles C4'-P-C4' energy: -38.552 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -42.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -554.189527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.189527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.189527 (E_RNA) where: Base-Base interactions energy: -376.080 where: short stacking energy: -155.846 Base-Backbone interact. energy: 0.106 local terms energy: -178.215136 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -34.824 flat angles C4'-P-C4' energy: -39.803 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -40.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -483.932101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.932101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.932101 (E_RNA) where: Base-Base interactions energy: -316.530 where: short stacking energy: -137.595 Base-Backbone interact. energy: 1.520 local terms energy: -168.922264 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -47.871 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -30.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -240.447288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.447288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.447288 (E_RNA) where: Base-Base interactions energy: -98.533 where: short stacking energy: -86.748 Base-Backbone interact. energy: -1.009 local terms energy: -140.904773 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -38.835 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -5.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -213.911851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.911851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.911851 (E_RNA) where: Base-Base interactions energy: -88.838 where: short stacking energy: -61.676 Base-Backbone interact. energy: -0.388 local terms energy: -124.686241 where: bonds (distance) C4'-P energy: -33.545 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -0.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -810.522363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.522363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.522363 (E_RNA) where: Base-Base interactions energy: -548.768 where: short stacking energy: -252.520 Base-Backbone interact. energy: -0.712 local terms energy: -261.042146 where: bonds (distance) C4'-P energy: -48.120 bonds (distance) P-C4' energy: -44.641 flat angles C4'-P-C4' energy: -54.833 flat angles P-C4'-P energy: -38.462 tors. eta vs tors. theta energy: -74.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -756.564221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.564221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.564221 (E_RNA) where: Base-Base interactions energy: -522.336 where: short stacking energy: -200.393 Base-Backbone interact. energy: -1.069 local terms energy: -233.159655 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -51.001 flat angles P-C4'-P energy: -37.715 tors. eta vs tors. theta energy: -59.175 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: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -700.863660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.863660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.863660 (E_RNA) where: Base-Base interactions energy: -465.604 where: short stacking energy: -213.751 Base-Backbone interact. energy: -0.574 local terms energy: -234.685099 where: bonds (distance) C4'-P energy: -45.123 bonds (distance) P-C4' energy: -40.530 flat angles C4'-P-C4' energy: -49.785 flat angles P-C4'-P energy: -33.898 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: 4, replica: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -702.618250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.618250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.618250 (E_RNA) where: Base-Base interactions energy: -483.276 where: short stacking energy: -206.913 Base-Backbone interact. energy: -0.309 local terms energy: -219.033393 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -45.993 flat angles C4'-P-C4' energy: -45.537 flat angles P-C4'-P energy: -37.902 tors. eta vs tors. theta energy: -62.941 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: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -618.884906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.884906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.884906 (E_RNA) where: Base-Base interactions energy: -431.573 where: short stacking energy: -164.403 Base-Backbone interact. energy: -1.566 local terms energy: -185.746390 where: bonds (distance) C4'-P energy: -37.172 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -42.615 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -37.071 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: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -581.129276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.129276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.129276 (E_RNA) where: Base-Base interactions energy: -364.465 where: short stacking energy: -159.106 Base-Backbone interact. energy: -0.615 local terms energy: -216.048553 where: bonds (distance) C4'-P energy: -40.988 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -50.177 flat angles P-C4'-P energy: -32.738 tors. eta vs tors. theta energy: -48.590 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: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -563.371963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.371963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.371963 (E_RNA) where: Base-Base interactions energy: -375.089 where: short stacking energy: -158.191 Base-Backbone interact. energy: -1.659 local terms energy: -186.623781 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -42.061 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -44.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -474.477198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.477198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.477198 (E_RNA) where: Base-Base interactions energy: -307.240 where: short stacking energy: -124.047 Base-Backbone interact. energy: -1.191 local terms energy: -166.046024 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -46.940 flat angles C4'-P-C4' energy: -43.824 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -25.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -268.633684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.633684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.633684 (E_RNA) where: Base-Base interactions energy: -136.004 where: short stacking energy: -68.865 Base-Backbone interact. energy: -0.722 local terms energy: -131.908069 where: bonds (distance) C4'-P energy: -34.763 bonds (distance) P-C4' energy: -39.898 flat angles C4'-P-C4' energy: -37.330 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -4.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -226.060323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.060323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.060323 (E_RNA) where: Base-Base interactions energy: -109.921 where: short stacking energy: -69.075 Base-Backbone interact. energy: -2.839 local terms energy: -113.300144 where: bonds (distance) C4'-P energy: -35.174 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -36.820 flat angles P-C4'-P energy: -10.139 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: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -797.355306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.355306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.355306 (E_RNA) where: Base-Base interactions energy: -549.769 where: short stacking energy: -223.508 Base-Backbone interact. energy: -0.858 local terms energy: -246.728386 where: bonds (distance) C4'-P energy: -48.425 bonds (distance) P-C4' energy: -50.148 flat angles C4'-P-C4' energy: -47.699 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -67.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -783.144638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.144638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.144638 (E_RNA) where: Base-Base interactions energy: -533.428 where: short stacking energy: -233.599 Base-Backbone interact. energy: -1.154 local terms energy: -248.562915 where: bonds (distance) C4'-P energy: -48.085 bonds (distance) P-C4' energy: -37.134 flat angles C4'-P-C4' energy: -46.318 flat angles P-C4'-P energy: -42.469 tors. eta vs tors. theta energy: -74.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -710.252597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.252597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.252597 (E_RNA) where: Base-Base interactions energy: -480.354 where: short stacking energy: -199.604 Base-Backbone interact. energy: -1.311 local terms energy: -228.587258 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -43.552 flat angles C4'-P-C4' energy: -48.942 flat angles P-C4'-P energy: -35.028 tors. eta vs tors. theta energy: -61.230 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: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -692.897725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.897725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.897725 (E_RNA) where: Base-Base interactions energy: -459.244 where: short stacking energy: -209.992 Base-Backbone interact. energy: -2.611 local terms energy: -231.043311 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -53.040 flat angles P-C4'-P energy: -38.681 tors. eta vs tors. theta energy: -66.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -638.482127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.482127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.482127 (E_RNA) where: Base-Base interactions energy: -440.792 where: short stacking energy: -191.978 Base-Backbone interact. energy: -0.712 local terms energy: -196.978096 where: bonds (distance) C4'-P energy: -45.040 bonds (distance) P-C4' energy: -39.651 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -52.847 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: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -604.139042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.139042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.139042 (E_RNA) where: Base-Base interactions energy: -401.060 where: short stacking energy: -175.939 Base-Backbone interact. energy: -1.229 local terms energy: -201.850378 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -42.229 flat angles C4'-P-C4' energy: -40.697 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -562.070131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.070131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.070131 (E_RNA) where: Base-Base interactions energy: -353.200 where: short stacking energy: -148.982 Base-Backbone interact. energy: -0.397 local terms energy: -208.472947 where: bonds (distance) C4'-P energy: -42.437 bonds (distance) P-C4' energy: -51.608 flat angles C4'-P-C4' energy: -42.707 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -41.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -436.502528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.502528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.502528 (E_RNA) where: Base-Base interactions energy: -283.302 where: short stacking energy: -127.527 Base-Backbone interact. energy: 0.621 local terms energy: -153.821487 where: bonds (distance) C4'-P energy: -38.671 bonds (distance) P-C4' energy: -38.361 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -20.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -274.019434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.019434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.019434 (E_RNA) where: Base-Base interactions energy: -129.732 where: short stacking energy: -90.136 Base-Backbone interact. energy: -1.554 local terms energy: -142.733750 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -41.888 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -12.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -208.920029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.920029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.920029 (E_RNA) where: Base-Base interactions energy: -67.240 where: short stacking energy: -62.247 Base-Backbone interact. energy: -0.598 local terms energy: -141.081391 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -51.170 flat angles C4'-P-C4' energy: -41.709 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: 5.904 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: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -769.205532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.205532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.205532 (E_RNA) where: Base-Base interactions energy: -524.744 where: short stacking energy: -211.260 Base-Backbone interact. energy: -0.826 local terms energy: -243.635197 where: bonds (distance) C4'-P energy: -44.650 bonds (distance) P-C4' energy: -47.887 flat angles C4'-P-C4' energy: -53.676 flat angles P-C4'-P energy: -36.625 tors. eta vs tors. theta energy: -60.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -791.957084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.957084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.957084 (E_RNA) where: Base-Base interactions energy: -544.852 where: short stacking energy: -236.580 Base-Backbone interact. energy: -0.616 local terms energy: -246.489794 where: bonds (distance) C4'-P energy: -44.978 bonds (distance) P-C4' energy: -40.214 flat angles C4'-P-C4' energy: -50.910 flat angles P-C4'-P energy: -37.422 tors. eta vs tors. theta energy: -72.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -708.054807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.054807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.054807 (E_RNA) where: Base-Base interactions energy: -495.919 where: short stacking energy: -203.472 Base-Backbone interact. energy: -0.890 local terms energy: -211.245496 where: bonds (distance) C4'-P energy: -38.118 bonds (distance) P-C4' energy: -43.305 flat angles C4'-P-C4' energy: -51.235 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -51.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -689.328550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.328550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.328550 (E_RNA) where: Base-Base interactions energy: -472.293 where: short stacking energy: -216.936 Base-Backbone interact. energy: -0.647 local terms energy: -216.388742 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -38.625 flat angles C4'-P-C4' energy: -47.229 flat angles P-C4'-P energy: -33.605 tors. eta vs tors. theta energy: -59.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -599.986660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.986660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.986660 (E_RNA) where: Base-Base interactions energy: -380.380 where: short stacking energy: -189.575 Base-Backbone interact. energy: -0.679 local terms energy: -218.927315 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -41.695 flat angles C4'-P-C4' energy: -43.385 flat angles P-C4'-P energy: -38.077 tors. eta vs tors. theta energy: -56.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -599.533418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.533418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.533418 (E_RNA) where: Base-Base interactions energy: -401.218 where: short stacking energy: -172.694 Base-Backbone interact. energy: -0.853 local terms energy: -197.463060 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -42.162 flat angles C4'-P-C4' energy: -38.010 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -44.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -542.014272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.014272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.014272 (E_RNA) where: Base-Base interactions energy: -357.847 where: short stacking energy: -144.743 Base-Backbone interact. energy: -1.961 local terms energy: -182.206485 where: bonds (distance) C4'-P energy: -41.681 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -40.188 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -412.992959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.992959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.992959 (E_RNA) where: Base-Base interactions energy: -268.846 where: short stacking energy: -125.638 Base-Backbone interact. energy: -0.393 local terms energy: -143.753997 where: bonds (distance) C4'-P energy: -35.902 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -20.366 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: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -211.758060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.758060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.758060 (E_RNA) where: Base-Base interactions energy: -69.726 where: short stacking energy: -62.655 Base-Backbone interact. energy: -0.505 local terms energy: -141.527201 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -7.827 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: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -213.113688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.113688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.113688 (E_RNA) where: Base-Base interactions energy: -90.710 where: short stacking energy: -66.266 Base-Backbone interact. energy: 1.108 local terms energy: -123.511508 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -4.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -798.094737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.094737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.094737 (E_RNA) where: Base-Base interactions energy: -550.098 where: short stacking energy: -228.537 Base-Backbone interact. energy: -1.229 local terms energy: -246.767921 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -38.081 flat angles C4'-P-C4' energy: -56.401 flat angles P-C4'-P energy: -34.322 tors. eta vs tors. theta energy: -74.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -761.291715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.291715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.291715 (E_RNA) where: Base-Base interactions energy: -529.721 where: short stacking energy: -230.008 Base-Backbone interact. energy: -0.287 local terms energy: -231.283092 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -46.296 flat angles C4'-P-C4' energy: -49.932 flat angles P-C4'-P energy: -31.879 tors. eta vs tors. theta energy: -63.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -732.711437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.711437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.711437 (E_RNA) where: Base-Base interactions energy: -472.318 where: short stacking energy: -235.369 Base-Backbone interact. energy: -0.642 local terms energy: -259.751580 where: bonds (distance) C4'-P energy: -50.104 bonds (distance) P-C4' energy: -46.902 flat angles C4'-P-C4' energy: -48.920 flat angles P-C4'-P energy: -39.630 tors. eta vs tors. theta energy: -74.195 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: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -687.214349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.214349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.214349 (E_RNA) where: Base-Base interactions energy: -447.741 where: short stacking energy: -207.449 Base-Backbone interact. energy: 0.847 local terms energy: -240.319727 where: bonds (distance) C4'-P energy: -47.602 bonds (distance) P-C4' energy: -47.903 flat angles C4'-P-C4' energy: -55.094 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -59.916 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: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -621.467246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.467246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.467246 (E_RNA) where: Base-Base interactions energy: -423.629 where: short stacking energy: -186.056 Base-Backbone interact. energy: -1.495 local terms energy: -196.343241 where: bonds (distance) C4'-P energy: -37.771 bonds (distance) P-C4' energy: -38.724 flat angles C4'-P-C4' energy: -43.030 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -51.899 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: 242 Temperature: 1.150000 Total energy: -584.068256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.068256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.068256 (E_RNA) where: Base-Base interactions energy: -420.702 where: short stacking energy: -153.462 Base-Backbone interact. energy: 0.759 local terms energy: -164.124737 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -43.482 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -33.790 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: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -426.761724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.761724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.761724 (E_RNA) where: Base-Base interactions energy: -260.385 where: short stacking energy: -131.786 Base-Backbone interact. energy: 1.735 local terms energy: -168.111023 where: bonds (distance) C4'-P energy: -41.807 bonds (distance) P-C4' energy: -45.328 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -20.730 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: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -548.854596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.854596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.854596 (E_RNA) where: Base-Base interactions energy: -362.048 where: short stacking energy: -163.021 Base-Backbone interact. energy: -1.261 local terms energy: -185.545692 where: bonds (distance) C4'-P energy: -36.557 bonds (distance) P-C4' energy: -40.056 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: -41.244 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: 242 Temperature: 1.300000 Total energy: -211.519978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.519978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.519978 (E_RNA) where: Base-Base interactions energy: -85.050 where: short stacking energy: -65.591 Base-Backbone interact. energy: -0.219 local terms energy: -126.251127 where: bonds (distance) C4'-P energy: -42.782 bonds (distance) P-C4' energy: -35.882 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -2.482 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: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -201.548601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.548601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.548601 (E_RNA) where: Base-Base interactions energy: -70.086 where: short stacking energy: -53.546 Base-Backbone interact. energy: -1.725 local terms energy: -129.738098 where: bonds (distance) C4'-P energy: -33.430 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -24.237 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)